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Sample records for lowest rotational states

  1. An Analysis of the Torsion-Rotation-Vibration Rotational Spectrum of the Lowest In-Plane Bend and First Excited Torsional State of the C(3V) Internal Rotor C2H5CN

    NASA Technical Reports Server (NTRS)

    Pearson, J. C.; Pickett, Herbert M.; Sastry, K. V. L. N.

    2000-01-01

    C2H5CN (Propionitrile or ethyl cyanide) is a well known interstellar species abundantly observed in hot cores during the onset of star formation. The onset of star formation generally results in elevated temperature, which thermally populates may low lying vibrational states such as the 206/cm in-plane bend and the 212/cm first excited torsional state in C2H5CN. Unfortunately, these two states are strongly coupled through a complex series of torsion-vibration-rotation interactions, which dominate the spectrum. In order to understand the details of these interactions and develop models capable of predicting unmeasured transitions for astronomical observations in C2H5CN and similar molecules, several thousand rotational transitions in the lowest excited in-plane bend and first excited torsional state have been recorded, assigned and analyzed. The analysis reveals very strong a- and b-type Coriolis interactions and a number of other smaller interactions and has a number of important implications for other C3V torsion-rotation-vibration systems. The relative importance and the physical origins of the coupling among the rotational, vibrational and torsional motions will be presented along with a full spectroscopic analysis and supporting astronomical observations.

  2. Lowest autodetachment state of the water anion

    NASA Astrophysics Data System (ADS)

    Houfek, Karel; Čížek, Martin

    2016-05-01

    The potential energy surface of the ground state of the water anion H2O- is carefully mapped using multireference CI calculations for a large range of molecular geometries. Particular attention is paid to a consistent description of both the O-+H2 and OH-+H asymptotes and to a relative position of the anion energy to the ground state energy of the neutral molecule. The autodetachment region, where the anion state crosses to the electronic continuum is identified. The local minimum in the direction of the O- + H2 channel previously reported by Werner et al. [J. Chem. Phys. 87, 2913 (1987)] is found to be slighly off the linear geometry and is separated by a saddle from the autodetachment region. The autodetachment region is directly accessible from the OH-+H asymptote. For the molecular geometries in the autodetachment region and in its vicinity we also performed fixed-nuclei electron-molecule scattering calculations using the R-matrix method. Tuning of consistency of a description of the correlation energy in both the multireference CI and R-matrix calculations is discussed. Two models of the correlation energy within the R-matrix method that are consistent with the quantum chemistry calculations are found. Both models yield scattering quantities in a close agreement. The results of this work will allow a consistent formulation of the nonlocal resonance model of the water anion in a future publication. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

  3. Ultrafast dynamics of the lowest-lying neutral states in carbon dioxide

    NASA Astrophysics Data System (ADS)

    Wright, Travis W.; Champenois, Elio G.; Cryan, James P.; Shivaram, Niranjan; Yang, Chan-Shan; Belkacem, Ali

    2017-02-01

    We present a study of the ultrafast dissociation dynamics of the lowest-lying electronic excited states in CO2 by using ultraviolet (UV) and extreme-ultraviolet (XUV) pulses from high-order harmonic generation. We observe two primary dissociation channels: a direct dissociation channel along the Π1g electronically excited manifold, and a second channel which results from the mixing of electronic states. The direct dissociation channel is found to have a lifetime which is shorter than our experimental resolution, whereas the second channel has a significantly longer lifetime of nearly 200 fs. In this long-lived channel we observe a beating of the vibrational populations with a period of ˜133 fs.

  4. Ground and lowest-lying electronic states of CoN. A multiconfigurational study.

    PubMed

    Gobbo, João Paulo; Borin, Antonio Carlos

    2006-12-28

    The lowest-lying X1Sigma+, a3Phi, b3II, c5Delta, A1Phi, and B1II electronic states of CoN have been investigated at the ab initio MRCI and MS-CASPT2 levels, with extended atomic basis sets and inclusion of scalar relativistic effects. Among the singlet states, the A1Phi and B1II states have been described for the first time. Potential energy curves, excitation energies, spectroscopic constants, and bonding character for all states are reported. Comparison with other early transition-metal nitrides (ScN, TiN, VN, and CrN), isoelectronic (NiC) and isovalent (RhN and IrN) species has been made, besides analyzing the B1II <=> X1+ electronic transition in terms of Franck-Condon factors, Einstein coefficients, and radiative lifetimes. At both levels of theory, the following energetic order has been obtained: X1Sigma+, a3Phi, b3II, c5Delta, A1Phi, and B1II, with good agreement with experimental results. In contrast, previous DFT and MRCI calculations predicted the ground state to be the 5Delta state.

  5. Precision Spectroscopy in Cold Molecules: The Lowest Rotational Interval of He2 + and Metastable He2

    NASA Astrophysics Data System (ADS)

    Jansen, Paul; Semeria, Luca; Hofer, Laura Esteban; Scheidegger, Simon; Agner, Josef A.; Schmutz, Hansjürg; Merkt, Frédéric

    2015-09-01

    Multistage Zeeman deceleration was used to generate a slow, dense beam of translationally cold He2 molecules in the metastable a 3Σu+ state. Precision measurements of the Rydberg spectrum of these molecules at high values of the principal quantum number n have been carried out. The spin-rotational state selectivity of the Zeeman-deceleration process was exploited to reduce the spectral congestion, minimize residual Doppler shifts, resolve the Rydberg series around n =200 and assign their fine structure. The ionization energy of metastable He2 and the lowest rotational interval of the X+ 2Σu+ (ν+=0 ) ground state of 4He2+ have been determined with unprecedented precision and accuracy by Rydberg-series extrapolation. Comparison with ab initio predictions of the rotational energy level structure of 4He2+ [W.-C. Tung, M. Pavanello, and L. Adamowicz, J. Chem. Phys. 136, 104309 (2012)] enabled us to quantify the magnitude of relativistic and quantum-electrodynamics contributions to the fundamental rotational interval of He2+ .

  6. Rotational properties of two-component Bose gases in the lowest Landau level

    NASA Astrophysics Data System (ADS)

    Meyer, Marius; Sreejith, Ganesh Jaya; Viefers, Susanne

    2015-03-01

    We study the rotational (yrast) spectra of dilute two-component atomic Bose gases in the low angular momentum regime, assuming equal interspecies and intraspecies interaction. Our analysis employs the composite fermion (CF) approach including a pseudospin degree of freedom. While the CF approach is not a priori expected to work well in this angular momentum regime, we show that composite fermion diagonalization gives remarkably accurate approximations to low energy states in the spectra. For angular momenta 0 < L < M (where N and M denote the numbers of particles of the two species, and M >= N), we find that the CF states span the full Hilbert space and provide a convenient set of basis states which, by construction, are eigenstates of the symmetries of the Hamiltonian. Within this CF basis, we identify a subset of the basis states with the lowest Λ-level kinetic energy. Diagonalization within this significally smaller subspace constitutes a major computational simplification and provides very close approximations to ground states and a number of low-lying states within each pseudospin and angular momentum channel. This work was financially supported by the Research Council of Norway and by NORDITA.

  7. Rotational properties of two-component Bose gases in the lowest Landau level

    NASA Astrophysics Data System (ADS)

    Meyer, M. L.; Sreejith, G. J.; Viefers, S.

    2014-04-01

    We study the rotational (yrast) spectra of dilute two-component atomic Bose gases in the low angular momentum regime, assuming equal interspecies and intraspecies interaction. Our analysis employs the composite fermion (CF) approach including a pseudospin degree of freedom. While the CF approach is not a priori expected to work well in this angular momentum regime, we show that composite fermion diagonalization gives remarkably accurate approximations to low-energy states in the spectra. For angular momenta 0states span the full Hilbert space and provide a convenient set of basis states which, by construction, are eigenstates of the symmetries of the Hamiltonian. Within this CF basis, we identify a subset of the basis states with the lowest Λ-level kinetic energy. Diagonalization within this significantly smaller subspace constitutes a major computational simplification and provides very close approximations to ground states and a number of low-lying states within each pseudospin and angular momentum channel.

  8. Lowest-Landau-level description of a Bose-Einstein condensate in a rapidly rotating anisotropic trap

    NASA Astrophysics Data System (ADS)

    Fetter, Alexander L.

    2007-01-01

    A rapidly rotating Bose-Einstein condensate in a symmetric two-dimensional trap can be described with the lowest Landau-level set of states. In this case, the condensate wave function ψ(x,y) is a Gaussian function of r2=x2+y2 , multiplied by an analytic function P(z) of the single complex variable z=x+iy ; the zeros of P(z) denote the positions of the vortices. Here, a similar description is used for a rapidly rotating anisotropic two-dimensional trap with arbitrary anisotropy (ωx/ωy⩽1) . The corresponding condensate wave function ψ(x,y) has the form of a complex anisotropic Gaussian with a phase proportional to xy , multiplied by an analytic function P(ζ) , where ζ∝x+iβ-y and 0⩽β-⩽1 is a real parameter that depends on the trap anisotropy and the rotation frequency. The zeros of P(ζ) again fix the locations of the vortices. Within the set of lowest Landau-level states at zero temperature, an anisotropic parabolic density profile provides an absolute minimum for the energy, with the vortex density decreasing slowly and anisotropically away from the trap center.

  9. Vacuum Ultraviolet Spectroscopy of the Lowest-Lying Electronic State in Sub-Critical and Supercritical Water

    NASA Astrophysics Data System (ADS)

    Marin, Timothy W.; Janik, Ireneusz; Bartels, David M.; Chipman, Dan

    2016-06-01

    We report vacuum ultraviolet absorption spectra for the lowest-lying electronic state of high-temperature and supercritical water, where spectra were measured from room temperature up to the critical temperature, and as a function of density above the critical temperature. Spectra are seen to redshift with increasing temperature, demonstrating gradual breakdown of the hydrogen bond network. Above the critical temperature, tuning the density gives direct insight into the extent of hydrogen bonding in the supercritical regime. The known gas-phase monomer spectrum can be duplicated in the low-density limit, with negligible contribution from hydrogen bonding. With increasing density, the spectrum blue shifts as small water clusters form, increasing the number of hydrogen bonds lowering the ground-state energy. The presence of vibrational structure inherent to the lowest-density gas-phase limit spectrum gradually diminishes with increasing density, giving a reasonable measure of the extent of water monomers having unperturbed electronic structure as a function of density.

  10. Abortion rate lowest in United States since '75.

    PubMed

    1998-03-01

    The 1995 US abortion rate of 20/1000 women of reproductive age was the lowest recorded since 1975. In the period 1994-95, the birth rate decreased 1.5%, and the abortion rate decreased 4.5%. Part of the explanation for this decline can be found in the demographic make-up of US women of reproductive age. The number of women in this group has grown since 1980, but the percentage in the most fertile younger age group has declined while that in the less fertile older age group grew. The decline in births and abortions is also due to increased contraceptive usage, especially among adolescents responding to the HIV/AIDS threat. The drop in the abortion rate may also be due to the use of Norplant by adolescents who had given birth and wanted to avoid another birth. Adolescents accounted for 26% of abortions in 1985 and only 20% in 1995. More abortions are being provided at high-volume clinics, and the number of small abortion providers is decreasing. High volume clinics are associated with low complication rates, but women may have to travel further to avail themselves of abortion services. Only 12% of family practice programs nationwide offer abortion training to their residents, and this may contribute to a shortage of abortion providers.

  11. On the Lowest Ro-Vibrational States of Protonated Methane: Experiment and Analytical Model

    NASA Astrophysics Data System (ADS)

    Schmiedt, Hanno; Jensen, Per; Asvany, Oskar; Schlemmer, Stephan

    2016-06-01

    Protonated methane, CH_5^+, is the prototype of an extremely floppy molecule. To the best of our knowledge all barriers are surmountable in the rovibrational ground state; the large amount of zero-point vibrational energy leads to large amplitude motions for many degrees of freedom. Low resolution but broad band vibrational spectroscopy [1] revealed an extremely wide range of C-H stretching vibrations. Comparison with theoretical IR spectra supported the structural motif of a CH_3 tripod and an H_2 moiety, bound to the central carbon atom by a 3c2e bond. In a more dynamic picture the five protons surround the central carbon atom without significant restrictions on the H-C-H bending or H_n-C torsional motions. The large-amplitude internal motions preclude a simple theoretical description of the type possible for more conventional molecules, such as the related spherical-top methane molecule. Recent high-resolution ro-vibrational spectra obtained in cold ion trap experiments [2] show that the observed CH_5^+ transitions belong to a very well-defined energy level scheme describing the lowest rotational and vibrational states of this enigmatic molecule. Here we analyse the experimental ground state combination differences and associate them with the motional states of CH_5^+ allowed by Fermi-Dirac statistics. A model Hamiltonian for unrestricted internal rotations in CH_5^+ yields a simple analytical expression for the energy eigenvalues, expressed in terms of new quantum numbers describing the free internal rotation. These results are compared to the experimental combination differences and the validity of the model will be discussed together with the underlying assumptions. [1] O. Asvany, P. Kumar, I. Hegemann, B. Redlich, S. Schlemmer and D. Marx, Science 309, (2005) 1219-1222 [2] O. Asvany, K.M.T. Yamada, S. Brünken, A. Potapov, S. Schlemmer, Science 347 (2015) 1346-1349

  12. Far infrared spectrum of Methanol-D2 in the lowest torsional state (e0)

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, Indra

    2016-03-01

    The infrared (IR) and far infrared (FIR) absorption spectra have been measured for the Methanol-D1 and D2 species in the wave number range of 20-1200 cm-1 at the Justus Liebig Universität in Giessen, Germany using a Brüker Fourier Transform spectrometer at a resolution of 0.002 cm-1. The spectra looked very complicated but analyses were possible for the lower lying states. At higher wave number regions spectra of few vibrational fundamental modes were visible. In this communication, the details of the assignments and analyses of the lowest lying internal rotational state (e0) for Methanol-D2 are reported. A catalog of about 900 assigned spectral lines has been prepared and is made available from the author to conserve space. As application of this work, it was possible to assign some optically pumped FIR laser lines to quantum states. The results should be useful for "radio astronomers" and in the field of optically pumped FIR and Sub-millimeter Wave (SMMW) lasers which are used in Tokamaks for plasma diagnostics and as local oscillators in radio detection from space.

  13. Structures of the Lowest Energy Nonamer and Decamer Water Clusters from Chirped-Pulse Rotational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Perez, Cristobal; Pate, Brooks H.; Kisiel, Zbigniew; Temelso, Berhane; Shields, George C.

    2013-06-01

    In the breakthrough paper reporting observation and analysis of pure rotational spectra of the hexamer, heptamer and nonamer water clusters only one nonamer species was identified. The advances in this experiment, as described in the previous talk, allowed identification, among others, of five different nonamer, (H_2O)_9, conformers and of four different decamer, (H_2O)_{10}, conformers. Analysis of ^{18}O enriched spectra resulted in determination of oxygen framework geometries for three of the water nonamers and two of the water decamers. Determination of experimental geometries proved considerably more challenging than for the lighter clusters since isotopic changes to moments of inertia are proportionally smaller, and there are multiple instances of near-zero principal coordinates. There are also more indications of the effect of internal motions. These problems have been overcome by careful application of r_s and least-squares r_m techniques in concert with ab initio calculations so that it was possible to match the experimental and theoretical geometries unambiguously. The precise oxygen framework geometries obtained from chirped-pulse spectroscopy for water clusters ranging in size from the hexamer to the decamer allow, for the first time, to identify some common features of the underlying hydrogen bonding from direct experimental evidence. C. Perez, M. T. Muckle, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, and B. H. Pate, Science {336}, 897 (2012).

  14. A Description of Vibrational Modes in Hexaphyrins: Understanding the Aromaticity Reversal in the Lowest Triplet State.

    PubMed

    Sung, Young Mo; Oh, Juwon; Naoda, Koji; Lee, Taegon; Kim, Woojae; Lim, Manho; Osuka, Atsuhiro; Kim, Dongho

    2016-09-19

    Aromaticity reversal in the lowest triplet state, or Baird's rule, has been postulated for the past few decades. Despite numerous theoretical works on aromaticity reversal, experimental study is still at a rudimentary stage. Herein, we investigate the aromaticity reversal in the lowest excited triplet state using a comparable set of [26]- and [28]hexaphyrins by femtosecond time-resolved infrared (IR) spectroscopy. Compared to the relatively simple IR spectra of [26]bis(rhodium) hexaphyrin (R26H), those of [28]bis(rhodium) hexaphyrin (R28H) show complex IR spectra the region for the stretching modes of conjugated rings. Whereas time-resolved IR spectra of R26H in the excited triplet state are dominated by excited state IR absorption peaks, while those of R28H largely show ground state IR bleaching peaks, reflecting the aromaticity reversal in the lowest triplet state. These contrasting IR spectral features serve as new experimental aromaticity indices for Baird's rule.

  15. Quantum chemical study on the population of the lowest triplet state of psoralen

    NASA Astrophysics Data System (ADS)

    Serrano-Pérez, Juan José; Merchán, Manuela; Serrano-Andrés, Luis

    2007-01-01

    The efficient population of the low-lying triplet ππ * state of psoralen is studied with the quantum chemical CASPT2 method. Minima, singlet-triplet crossings, conical intersections, and reaction paths on the low-lying singlet and triplet states hypersurfaces of the system have been computed together with electronic energy gaps and spin-orbit coupling terms. A mechanism is proposed, favorable in the gas phase, for efficient deactivation of the initially populated singlet excited ππ * state, starting with an intersystem crossing with an nπ * triplet state and evolving via a conical intersection toward the final lowest-lying ππ * triplet state, protagonist of the reactivity of psoralen.

  16. Can the lowest two electronic states of Si 2 be ordered?

    NASA Astrophysics Data System (ADS)

    Lüthi, H. P.; McLean, A. D.

    1987-04-01

    Second-order configuration interaction (SOCI) calculations on Si 2 and C 2 in their lowest 3Σ -g and 3Π u, states, combined with experimental data for C 2, lead to a prediction of a near certain 3Σ g-Si 2 ground state with Te = 180 ± 200 cm -1. Enough computed information is now available to guide an experimental search for the bands in the 3Σ -g to 3Π u electronic transition.

  17. Ultrafast internal conversion of excited cytosine via the lowest pipi electronic singlet state.

    PubMed

    Merchán, Manuela; Serrano-Andrés, Luis

    2003-07-09

    Computational evidence at the CASPT2 level supports that the lowest excited state pipi* contributes to the S1/S0 crossing responsible for the ultrafast decay of singlet excited cytosine. The computed radiative lifetime, 33 ns, is consistent with the experimentally derived value, 40 ns. The nOpi* state does not play a direct role in the rapid repopulation of the ground state; it is involved in a S2/S1 crossing. Alternative mechanisms through excited states pisigma* or nNpi* are not competitive in cytosine.

  18. Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations

    NASA Astrophysics Data System (ADS)

    Starcke, Jan Hendrik; Wormit, Michael; Dreuw, Andreas

    2009-10-01

    Due to the close relation of the polyenyl radicals C2n+1H2n+3• and polyene radical cations C2nH2n+2•+ to the neutral linear polyenes, one may suspect their excited states to possess substantial double excitation character, similar to the famous S1 state of neutral polyenes and thus to be equally problematic for simple excited state theories. Using the recently developed unrestricted algebraic-diagrammatic construction scheme of second order perturbation theory and the equation-of-motion coupled-cluster method, the vertical excitation energies, their corresponding oscillator strengths, and the nature of the wave functions of the lowest excited electronic states of the radicals are calculated and analyzed in detail. For the polyenyl radicals two one-photon allowed states are found as D1 and D4 states, with two symmetry-forbidden D2 and D3 states in between, while in the polyene radical cations D1 and D2 are allowed and D3 is forbidden. The order of the states is conserved with increasing chain length. It is found that all low-lying excited states exhibit a significant but similar amount of doubly excited configuration in their wave functions of 15%-20%. Using extrapolation, predictions for the excitation energies of the five lowest excited states of the polyene radical cations are made for longer chain lengths.

  19. Nuclear electric dipole moments for the lowest 1/2+ states in Xe and Ba isotopes

    NASA Astrophysics Data System (ADS)

    Yoshinaga, N.; Higashiyama, K.; Arai, R.; Teruya, E.

    2014-04-01

    The electric dipole moments for the lowest 1/2+ states of Xe and Ba isotopes are calculated in terms of the nuclear shell model, which includes two-body nucleon interactions violating parity and time-reversal invariance. Using the wave functions thus obtained, the nuclear electric dipole moments arising from the intrinsic nucleon electric dipole moments and also from asymmetric charge distribution are calculated. The upper limits for the nuclear electric dipole moments of Xe and Ba isotopes are estimated.

  20. Fully Relativistic Calculations on the Potential Energy Surfaces of the Lowest 23 States of Molecular Chlorine

    SciTech Connect

    Luiz Guilherme M. de Macedo; de Jong, Wibe A.

    2008-01-24

    The electronic structure and spectroscopic properties (Re, ωexe, βe, Te ) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction (COSCI) approach. In addition, four component multi-reference configuration interaction with singles and doubles excitations (MRCISD) calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations. The calculated properties are in good agreement with the available experimental data.

  1. Skyrme random-phase-approximation description of lowest Kπ=2γ+ states in axially deformed nuclei

    NASA Astrophysics Data System (ADS)

    Nesterenko, V. O.; Kartavenko, V. G.; Kleinig, W.; Kvasil, J.; Repko, A.; Jolos, R. V.; Reinhard, P.-G.

    2016-03-01

    The lowest quadrupole γ -vibrational Kπ=2+ states in axially deformed rare-earth (Nd, Sm, Gd, Dy, Er, Yb, Hf, W) and actinide (U) nuclei are systematically investigated within the separable random-phase-approximation (SRPA) based on the Skyrme functional. The energies Eγ and reduced transition probabilities B (E 2 ) of 2γ+ states are calculated with the Skyrme forces SV-bas and SkM*. The energies of two-quasiparticle configurations forming the SRPA basis are corrected by using the pairing blocking effect. This results in a systematic downshift of Eγ by 0.3-0.5 MeV and thus in a better agreement with the experiment, especially in Sm, Gd, Dy, Hf, and W regions. For other isotopic chains, a noticeable overestimation of Eγ and too weak collectivity of 2γ+ states still persist. It is shown that domains of nuclei with low and high 2γ+ collectivity are related to the structure of the lowest two-quasiparticle states and conservation of the Nilsson selection rules. The description of 2γ+ states with SV-bas and SkM* is similar in light rare-earth nuclei but deviates in heavier nuclei. However SV-bas much better reproduces the quadrupole deformation and energy of the isoscalar giant quadrupole resonance. The accuracy of SRPA is justified by comparison with exact RPA. The calculations suggest that a further development of the self-consistent calculation schemes is needed for a systematic satisfactory description of the 2γ+ states.

  2. How much double excitation character do the lowest excited states of linear polyenes have?

    NASA Astrophysics Data System (ADS)

    Starcke, Jan Hendrik; Wormit, Michael; Schirmer, Jochen; Dreuw, Andreas

    2006-10-01

    Doubly excited states play important roles in the low-energy region of the optical spectra of polyenes and their investigation has been subject of theoretical and experimental studies for more than 30 years now and still is in the focus of ongoing research. In this work, we address the question why doubly excited states play a role in the low-energy region of the optical spectrum of molecular systems at all, since from a naive point of view one would expect their excitation energy approximately twice as large as the one of the corresponding single excitation. Furthermore, we show that extended-ADC(2) is well suited for the balanced calculation of the low-lying excited 21Ag-, 11Bu- and 11Bu+ states of long all- trans polyenes, which are known to possess substantial double excitation character. A careful re-investigation of the performance of TDDFT calculations for these states reveals that the previously reported good performance for the 21Ag- state relies heavily on fortuitous cancellation of errors. Finally, the title question is answered such that for short polyenes the lowest excited 21Ag- and 11Bu- states can clearly be classified as doubly excited, whereas the 11Ag- ground state is essentially represented by the (ground-state) HF determinant. For longer polyenes, in addition to increasing double excitation contributions in the 21Ag- and 11Bu- states, the ground state itself aquires substantial double excitation character (45% in C 22H 24), so that the transition from the ground state to these excited states should not be addressed as the excitation of two electrons relative to the 11Ag- ground state.

  3. Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine

    PubMed Central

    Hare, Patrick M.; Middleton, Chris T.; Mertel, Kristin I.

    2008-01-01

    Vibrational spectra of the lowest energy triplet states of thymine and its 2’-deoxyribonucleoside, thymidine, are reported for the first time. Time-resolved infrared (TRIR) difference spectra were recorded over seven decades of time from 300 fs – 3 µs using femtosecond and nanosecond pump-probe techniques. The carbonyl stretch bands in the triplet state are seen at 1603 and ~1700 cm−1 in room-temperature acetonitrile-d3 solution. These bands and additional ones observed between 1300 and 1450 cm−1 are quenched by dissolved oxygen on a nanosecond time scale. Density-functional calculations accurately predict the difference spectrum between triplet and singlet IR absorption cross sections, confirming the peak assignments and elucidating the nature of the vibrational modes. In the triplet state, the C4=O carbonyl exhibits substantial single-bond character, explaining the large (~70 cm−1) red shift in this vibration, relative to the singlet ground state. Femtosecond TRIR measurements unambiguously demonstrate that the triplet state is fully formed within the first 10 ps after excitation, ruling out a relaxed 1nπ* state as the triplet precursor. PMID:19936322

  4. Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine

    NASA Astrophysics Data System (ADS)

    Hare, Patrick M.; Middleton, Chris T.; Mertel, Kristin I.; Herbert, John M.; Kohler, Bern

    2008-05-01

    Vibrational spectra of the lowest energy triplet states of thymine and its 2'-deoxyribonucleoside, thymidine, are reported for the first time. Time-resolved infrared (TRIR) difference spectra were recorded over seven decades of time from 300 fs to 3 μs using femtosecond and nanosecond pump-probe techniques. The carbonyl stretch bands in the triplet state are seen at 1603 and ˜1700 cm -1 in room-temperature acetonitrile- d3 solution. These bands and additional ones observed between 1300 and 1450 cm -1 are quenched by dissolved oxygen on a nanosecond time scale. Density-functional calculations accurately predict the difference spectrum between triplet and singlet IR absorption cross sections, confirming the peak assignments and elucidating the nature of the vibrational modes. In the triplet state, the C4 dbnd O carbonyl exhibits substantial single-bond character, explaining the large (˜70 cm -1) red shift in this vibration, relative to the singlet ground state. Femtosecond TRIR measurements unambiguously demonstrate that the triplet state is fully formed within the first 10 ps after excitation, ruling out a relaxed 1nπ ∗ state as the triplet precursor.

  5. Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation

    NASA Astrophysics Data System (ADS)

    Bâldea, Ioan; Franz, Jan; Szalay, Péter G.; Köppel, Horst

    2006-10-01

    The multi-mode vibronic interactions between the five lowest electronic states of the fluorobenzene radical cation are investigated theoretically, based on ab initio electronic structure data, and employing the linear vibronic coupling model. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of X˜-A˜ and B˜-C˜-D˜ cationic states, while the interactions between these two sets of states are found to be rather weak (owing to high-energy conical intersections). The overall intensity distribution of the experimental photoelectron spectrum, as well as the line positions observed in the MATI spectrum, are well reproduced. The vibronic interactions in the X˜-A˜ states are found to be a replica of the multi-mode dynamical Jahn-Teller effect in the parent system, the XE ground state of the benzene radical cation. Ultrafast internal conversion processes within the electronic manifolds in question demonstrate the strength of the nonadiabatic coupling effects and complement the analogous findings for the electronic spectra. The implications for the fluorescence dynamics of the fluorobenzene radical cation are discussed.

  6. Optical transitions from the lowest to higher exciton and biexciton Rydberg states in CuCl

    NASA Astrophysics Data System (ADS)

    Miyajima, K.; Sakaniwa, K.; Sugawara, M.

    2016-11-01

    We measured the optical transitions due to the internal energy levels of an exciton and biexciton in a CuCl single crystal using pump-probe spectroscopy. The transient absorption bands due to the transitions from the 1 s to 2 p and from the 1 s to 3 p exciton states were observed at 3 K, which is consistent with their reported energies. Simultaneously, the transient absorption peak due to the biexciton was observed, which corresponds to a transition from the lowest state (composed of two 1 s excitons) to higher states (composed of 1 s and 2 p excitons). The value of the observed biexciton peak energy was reasonable considering the hydrogen molecule orbitals and the electron-to-hole effective mass ratio. In addition, the transient absorption peaks were broadened at 77 K, because of the increase in the homogeneous width of the 2 p exciton state. The transient absorption spectrum was almost completely determined by this width. Our findings are of importance with regard to the optical phenomena in the infrared region related to the quantum coherence of excitons and biexcitons in semiconductors.

  7. Radiative deactivation of the lowest triplet state of dibenzo- p-dioxine

    NASA Astrophysics Data System (ADS)

    Gastilovich, E. A.; Korol'Kova, N. V.; Klimenko, V. G.; Serov, S. A.

    2002-08-01

    A theoretical evaluation of the dipole moments of vibronic transitions (which are governed by vibronic spin-orbit interactions) was carried out for dibenzo- p-dioxin molecules. On the basis of the comparison of the obtained results with the data on the distribution of line intensities in a fine-structure phosphorescence spectrum of dibenzo- p-dioxin at 4.2 K, it is inferred that radiative deactivation of the lowest triplet state T 1 (ππ*) occurs from one of the triplet sublevels. For the molecules of dibenzo- p-dioxin and one of the isomers of tetrachlorodibenzo- p-dioxin, the effect of the form of vibrational modes and individual constants of the spin-orbit coupling in O and Cl atoms on vibronic spin-orbit interactions is discussed.

  8. Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hoffmann, S V; Jones, N C; MacDonald, M A; Zuin, L; Mason, N J; Limão-Vieira, P

    2015-08-13

    The highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5-10.7 eV (275.5-118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of isobutyl formate and are compared with a newly recorded photoelectron spectrum (from 9.0 to 27.0 eV). The value of the first ionization energy was determined to be 10.508 eV (adiabatic) and 10.837 eV (vertical). New vibrational structure is observed in the first photoelectron band, predominantly resulting from C-O and C═O stretches of the molecule. The photoabsorption cross sections have been used to calculate the photolysis lifetime of isobutyl formate in the upper stratosphere (20-50 km), indicating that the hydroxyl radical processes will be the main loss process for isobutyl formate.

  9. Deuterium isotope effects on the zero-field splittings of the lowest triplet state of benzaldehyde derivatives

    NASA Astrophysics Data System (ADS)

    Neugebauer, S. M.; Tinti, D. S.

    1993-08-01

    The zero-field splitting parameters, D and E, in the lowest triplet state of p-chlorobenzaldehyde, p-methylbenzaldehyde, and their d1 isotopes (aldehyde proton), are determined by ODMR measurements. The results show that the sign of the isotopic change in D reflects the orbital character of the lowest triplet state. The magnitude of D increases in the d1 isotope of both guests in p-dimethoxybenzene where the lowest guest triplet state is 3nπ*, but it decreases in p-xylene where the stae is 3ππ*. The results are interpreted in terms of the spin—orbit interactions between the nearby 3nπ* and 3ππ* states and the isotopic changes in the zero-point energies of the states.

  10. An ab initio study on the four electronically lowest-lying states of CH 2 using the state-averaged complete active space second-order configuration interaction method

    NASA Astrophysics Data System (ADS)

    Yamaguchi, Yukio; Schaefer, Henry F., III

    1997-12-01

    Four electronically lowest-lying ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states of CH 2 have been investigated systematically using ab initio electronic structure theory. Complete active space (CAS) self-consistent-field (SCF) second-order configuration interaction (SOCI) and state-averaged (SA) CASSCF-SOCI levels of theory have been employed. The CASSCF reference wave function was constructed by minimizing the total energy of a specified state, while the SACASSCF reference wave function was obtained by minimizing the equally weighted total energy of the four ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states. The third excited state ( c˜ 1A 1 or 2 1A 1) is of particular theoretical interest because it is represented by the second root of CASSCF and SOCI Hamiltonian matrices. Theoretical treatments of states not the lowest of their symmetry require special attention due to their tendency of variational collapse to the lower-lying state(s). For these four lowest-lying states total energies and physical properties including dipole moments, harmonic vibrational frequencies, and associated infrared (IR) intensities were determined and compared with the results from the configuration interaction with single and double excitations (CISD) method and available experimental values. The CASSCF-SOCI method should provide the most reliable energetics and physical properties in the present study owing to its fully variational nature in the molecular orbital (MO) and CI spaces for a given state. It is demonstrated that the SACASSCF-SOCI wave functions produce results which are quite consistent with those from the CASSCF-SOCI method. Thus significantly increased application of the SACASSCF-SOCI method to the excited states of a wide variety of molecular systems is expected.

  11. Sub-millimeter wave spectroscopy of the C 3H radical: Ro-vibrational transitions from ground to the lowest bending state

    NASA Astrophysics Data System (ADS)

    Caris, M.; Giesen, T. F.; Duan, C.; Müller, H. S. P.; Schlemmer, S.; Yamada, K. M. T.

    2009-02-01

    Linear C 3H in its (X 2Π) electronic ground state possesses strong Renner-Teller coupling in the two lowest bending modes, ν4 and ν5. The 2Σμ level of the v4 = 1 bending mode is shifted towards lower energies and is supposed to lie only 20.3 cm -1 above the ground state [S. Yamamoto, S. Saito, H. Suzuki, S. Deguchi, N. Kaifu, S. Ishikawa, M. Ohishi, Astrophys. J. 348 (1990) 363]. In the present study, first measurements of ro-vibrational transitions from the 2Π3/2 ground state to the 2Σμ lowest vibrational state were performed using a Terahertz spectrometer equipped with a supersonic jet nozzle. Rotational levels of the 2Π3/2 and v4 = 1( 2Σμ) state are close in energy and a crossing of the rotational energy ladders occurs between J = 24.5 and 25.5. A strong vibronic coupling leads to a significant intensity enhancement of 2Π3/2 - 2Σμ ro-vibrational transitions. The search for ro-vibrational transitions was facilitated by measurements on pure rotational transitions in the 2Π1/2, 2Π3/2 and v4 = 1( 2Σμ) states, substantially extending the former data set published by Yamamoto et al. Data analysis yields an accurate value for the v4 = 1( 2Σμ) energy level which has been found to lie 609.9771(42) GHz or 20.34664(14) cm -1 above the 2Π ground state. Furthermore, the value of the vibronic coupling constant β has been improved significantly and determined as 1231.77(51) MHz. The new set of spectroscopic parameters obtained in the present study permits very reliable frequency predictions into the Terahertz region.

  12. High resolution study of the six lowest doubly excited vibrational states of PH 2D

    NASA Astrophysics Data System (ADS)

    Leroy, C.; Ulenikov, O. N.; Bekhtereva, E. S.; Onopenko, G. A.; Chudinova, T. D.

    2005-12-01

    The five lowest doubly excited deformational vibrational bands ν4 + ν6, 2 ν6, ν3 + ν4, ν3 + ν6, and 2 ν3 of PH 2D have been recorded for the first time using a Bruker 120 HR interferometer with a resolution 0.0033 cm -1 and analysed. Some transitions belonging to a very weak band 2 ν4 have been also assigned. From the fit 24 and 86, respectively, diagonal and resonance interaction parameters were obtained which reproduce 1089 upper energy levels obtained from more than 4600 assigned transitions with the rms deviation of 0.00059 cm -1.

  13. Electronic structure and chemical bonding in the lowest electronic states of TcN.

    PubMed

    Borin, Antonio Carlos; Gobbo, João Paulo

    2009-11-12

    Multiconfiguration second-order perturbation theory, with the inclusion of relativistic effects and spin-orbit coupling, was employed to investigate the nature of the ground and low-lying Lambda-S and Omega states of the TcN molecule. Spectroscopic constants, effective bond order, and potential energy curves for 13 low-lying Lambda-S states and 5 Omega states are given. The computed ground state of TcN is of Omega = 3 symmetry (R(e) = 1.605 A and omega(e) = 1085 cm(-1)), originating mainly from the (3)Delta Lambda-S ground state. This result is contrasted with the nature of the ground state for other VIIB transtion-metal mononitrides, including X(3)Sigma(-) symmetry for MnN and Omega = 0(+) symmetry for ReN, derived also from a X(3)Sigma(-) state.

  14. Isomeric Character of the Lowest Observed 4+ State in 44S

    NASA Astrophysics Data System (ADS)

    Parker, J. J.; Wiedenhöver, I.; Cottle, P. D.; Baker, J.; McPherson, D.; Riley, M. A.; Santiago-Gonzalez, D.; Volya, A.; Bader, V. M.; Baugher, T.; Bazin, D.; Gade, A.; Ginter, T.; Iwasaki, H.; Loelius, C.; Morse, C.; Recchia, F.; Smalley, D.; Stroberg, S. R.; Whitmore, K.; Weisshaar, D.; Lemasson, A.; Crawford, H. L.; Macchiavelli, A. O.; Wimmer, K.

    2017-02-01

    Previous experiments observed a 4+ state in the N =28 nucleus 44S and suggested that this state may exhibit a hindered E 2 -decay rate, inconsistent with being a member of the collective ground state band. We populate this state via two-proton knockout from a beam of exotic 46Ar projectiles and measure its lifetime using the recoil distance method with the GRETINA γ -ray spectrometer. The result, 76 (14 )stat(20 )syst ps , implies a hindered transition of B (E 2 ;4+→21+)=0.61 (19 ) single-particle or Weisskopf units strength and supports the interpretation of the 4+ state as a K =4 isomer, the first example of a high-K isomer in a nucleus of such low mass.

  15. Isotope effects and proton hyperfine interactions in the lowest 3n pi * state of substituted benzaldehydes

    NASA Astrophysics Data System (ADS)

    Neugebauer-Crawford, S. M.; Tinti, D. S.

    1995-12-01

    The zero-field splittings, principal spin axes, kinetic parameters, and nuclear hyperfine interactions of the 3nπ* state of p-chloro- and p-methylbenzaldehyde and several of their deuterated derivatives are investigated by zero- and low-field optically detected magnetic resonance (ODMR) at 1.4 K in a p-dimethoxybenzene host. The zero-field splittings show large isotope effects. These are interpreted in terms of spin-orbit interaction with the nearby but higher lying 3ππ* state, yielding the energy gap between the two states in both benzaldehyde derivatives. The locations of the spin axes are approximately along the local symmetry axes of the carbonyl group and are insensitive to isotope. But, the spin axis most nearly normal to the plane of a host molecule deviates from the normal by an angle of 7°-13°. The kinetic parameters of the 3nπ* state also are relatively insensitive to isotope. The dominant hyperfine interactions are associated with the aldehyde hydrogen and indicate that the 3nπ* state is largely localized on the aldehyde moiety. Various properties of the 3nπ* and 3ππ* states are compared.

  16. Nonadiabatic effects in the lowest 0+(3P) ion-pair states of CIF

    NASA Astrophysics Data System (ADS)

    Kokh, Daria B.; Li, Yan; Buenker, Robert J.; Alekseyev, Aleksey B.; Liebermann, Heinz-Peter; Alekseev, Vadim A.

    2001-02-01

    Nonadiabatic calculations of vibrational energies and wave functions are carried out for the E(0+, 3P2) and f(0+, 3P0) ion-pair states of the ClF molecule. It is shown that strong radial coupling between these 0+ states is caused by a significant variation of their 3Σ- and 3Π Λ-S contributions with internuclear distance and results in vibrational energy shifts as well as changes in the corresponding adiabatic vibrational wave functions. Both resonance and nonresonance interactions between vibronic levels of these two adiabatic states are found to be important, but significant mixing of the adiabatic wave functions can occur only for the nearly resonant levels located around f,v=3; E,v=7 and f,v=8; E,v=13. Nonadiabatic interactions are found to be responsible for the appearance of long-wavelength maxima in the f,v=3,4 emission spectra that was the subject of the discrepancy between theoretical and experimental data discussed in the previous paper [A. B. Alekseyev, H.-P. Liebermann, R. J. Buenker, and D. B. Kokh, J. Chem. Phys. 112, 2274 (2000)]. Inclusion of nonadiabatic effects leads to notably better agreement between the calculated and measured bound-free emission spectra.

  17. Single-Molecule Spectroscopy Unmasks the Lowest Exciton State of the B850 Assembly in LH2 from Rps. acidophila

    PubMed Central

    Kunz, Ralf; Timpmann, Kõu; Southall, June; Cogdell, Richard J.; Freiberg, Arvi; Köhler, Jürgen

    2014-01-01

    We have recorded fluorescence-excitation and emission spectra from single LH2 complexes from Rhodopseudomonas (Rps.) acidophila. Both types of spectra show strong temporal spectral fluctuations that can be visualized as spectral diffusion plots. Comparison of the excitation and emission spectra reveals that for most of the complexes the lowest exciton transition is not observable in the excitation spectra due to the cutoff of the detection filter characteristics. However, from the spectral diffusion plots we have the full spectral and temporal information at hand and can select those complexes for which the excitation spectra are complete. Correlating the red most spectral feature of the excitation spectrum with the blue most spectral feature of the emission spectrum allows an unambiguous assignment of the lowest exciton state. Hence, application of fluorescence-excitation and emission spectroscopy on the same individual LH2 complex allows us to decipher spectral subtleties that are usually hidden in traditional ensemble spectroscopy. PMID:24806933

  18. Dynamics of molecules in extreme rotational states

    PubMed Central

    Yuan, Liwei; Teitelbaum, Samuel W.; Robinson, Allison; Mullin, Amy S.

    2011-01-01

    We have constructed an optical centrifuge with a pulse energy that is more than 2 orders of magnitude larger than previously reported instruments. This high pulse energy enables us to create large enough number densities of molecules in extreme rotational states to perform high-resolution state-resolved transient IR absorption measurements. Here we report the first studies of energy transfer dynamics involving molecules in extreme rotational states. In these studies, the optical centrifuge drives CO2 molecules into states with J ∼ 220 and we use transient IR probing to monitor the subsequent rotational, translational, and vibrational energy flow dynamics. The results reported here provide the first molecular insights into the relaxation of molecules with rotational energy that is comparable to that of a chemical bond.

  19. Nonlinear optical spectra having characteristics of Fano interferences in coherently coupled lowest exciton biexciton states in semiconductor quantum dots

    SciTech Connect

    Gotoh, Hideki Sanada, Haruki; Yamaguchi, Hiroshi; Sogawa, Tetsuomi

    2014-10-15

    Optical nonlinear effects are examined using a two-color micro-photoluminescence (micro-PL) method in a coherently coupled exciton-biexciton system in a single quantum dot (QD). PL and photoluminescence excitation spectroscopy (PLE) are employed to measure the absorption spectra of the exciton and biexciton states. PLE for Stokes and anti-Stokes PL enables us to clarify the nonlinear optical absorption properties in the lowest exciton and biexciton states. The nonlinear absorption spectra for excitons exhibit asymmetric shapes with peak and dip structures, and provide a distinct contrast to the symmetric dip structures of conventional nonlinear spectra. Theoretical analyses with a density matrix method indicate that the nonlinear spectra are caused not by a simple coherent interaction between the exciton and biexciton states but by coupling effects among exciton, biexciton and continuum states. These results indicate that Fano quantum interference effects appear in exciton-biexciton systems at QDs and offer important insights into their physics.

  20. Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

    SciTech Connect

    Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus; Windus, Theresa L.

    2013-12-07

    The diatomic carbon molecule has a complex electronic structure with a large number of low-lying electronic excited states. In this work, the potential energy curves (PECs) of the four lowest lying singlet states (X-1 Sigma(+)(g), A(1)Pi(u), B-1 Delta(g), and B'(1)Sigma(+)(g)) were obtained by high-level ab initio calculations. Valence electron correlation was accounted for by the correlation energy extrapolation by intrinsic scaling (CEEIS) method. Additional corrections to the PECs included core-valence correlation and relativistic effects. Spin-orbit corrections were found to be insignificant. The impact of using dynamically weighted reference wave functions in conjunction with CEEIS was examined and found to give indistinguishable results from the even weighted method. The PECs showed multiple curve crossings due to the B-1 Delta(g) state as well as an avoided crossing between the two (1)Sigma(+)(g) states. Vibrational energy levels were computed for each of the four electronic states, as well as rotational constants and spectroscopic parameters. Comparison between the theoretical and experimental results showed excellent agreement overall. Equilibrium bond distances are reproduced to within 0.05 %. The dissociation energies of the states agree with experiment to within similar to 0.5 kcal/mol, achieving "chemical accuracy." Vibrational energy levels show average deviations of similar to 20 cm(-1) or less. The B-1 Delta(g) state shows the best agreement with a mean absolute deviation of 2.41 cm(-1). Calculated rotational constants exhibit very good agreement with experiment, as do the spectroscopic constants.

  1. Parafermionic states in rotating Bose-Einstein condensates

    NASA Astrophysics Data System (ADS)

    Regnault, N.; Jolicoeur, Th.

    2007-12-01

    We investigate some properties of the parafermionic states, which may occur in rapidly rotating ultracold bosonic atomic gases at lowest Landau level filling factor ν=k/2 (with k integer ⩾2 ). These states have manifolds of quasihole states, which are expected to display non-Abelian statistics. We use exact diagonalizations in the spherical geometry to investigate the quasihole manifolds for quantum Hall states at ν=1 , 3/2 , 2, and 5/2 . We show that there is a perfect agreement between numerical findings and the prediction of conformal field theory concerning the number of orbital angular momentum multiplets as a function of added vorticity. The overlap between quasihole candidate wave functions and the corresponding states for realistic delta function interactions between bosons is computed. This allows us to discuss the possible relevance of non-Abelian degeneracy in the physical situation of ultracold atoms.

  2. Study of Topological Effects Concerning the Lowest A″ and the Three A' States for the CO2(+) Ion.

    PubMed

    Dhindhwal, Vikash; Baer, Michael; Sathyamurthy, N

    2016-05-19

    A study of the topological effects, viz., the Jahn-Teller (JT) and Renner-Teller (RT) effects, in CO2(+) has been carried out by calculating nonadiabatic coupling terms (NACTs) at the state-averaged CASSCF level using the cc-pVTZ basis set for the lowest three A' states and one A″ state along a circular contour. Using the NACTs, the privileged adiabatic-to-diabatic transformation (ADT) angles (γ12) for 1A' and 2A' states of CO2(+) have been calculated along various circular contours. Employing one of the oxygen atoms as the test particle exposed two conical intersections (ci) located on each side of the CO diatom. The main purpose of this study is to explore the possibility of forming reliable diabatic potential energy surfaces for this system. Success in achieving this goal is guaranteed by the ability to calculate quantized privileged ADT angles along closed contours covering large regions in configuration space (see, e.g., J. Phys. Chem. A 2014 , 118 , 6361 ). The calculations were carried out for two and three JT states. In most cases very nice quantization has been achieved although the calculations were frequently done, as required, for large regions in configuration space (sometimes ≥18 Å(2)). In one case, for which the quantization was not gratifying, the inclusion of the RT effect modified it considerably.

  3. Effect of the solvent environment on the spectroscopic properties and dynamics of the lowest excited states of carotenoids

    SciTech Connect

    Frank, H.A.; Bautista, J.A.; Josue, J.; Pendon, Z.; Hiller, R.G.; Sharples, F.P.; Gosztola, D.; Wasielewski, M.R.

    2000-05-11

    The spectroscopic properties and dynamics of the lowest excited singlet states of peridinin, fucoxanthin, neoxanthin, uriolide acetate, spheroidene, and spheroidenone in several different solvents have been studied by steady-state absorption and fast-transient optical spectroscopic techniques. Peridinin, fucoxanthin, uriolide acetate, and spheroidenone, which contain carbonyl functional groups in conjugation with the carbon-carbon {pi}-electron system, display broader absorption spectral features and are affected more by the solvent environment than neoxanthin and spheroidene, which do not contain carbonyl functional groups. The possible sources of the spectral broadening are explored by examining the absorption spectra at 77 K in glassy solvents. Also, carotenoids which contain carbonyls have complex transient absorption spectra and show a pronounced dependence of the excited singlet state lifetime on the solvent environment. It is postulated that these effects are related to the presence of an intramolecular charge transfer state strongly coupled to the S{sub 1} (2{sup 1}A{sub g}) excited singlet state. Structural variations in the series of carotenoids studied here make it possible to focus on the general molecular features that control the spectroscopic and dynamic properties of carotenoids.

  4. Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study.

    PubMed

    Shukla, M K; Leszczynski, Jerzy

    2005-09-15

    An ab-initio computational study was performed to investigate the effect of explicit hydration on the ground and lowest singlet PiPi* excited-state geometry and on the selected stretching vibrational frequencies corresponding to the different NH sites of the guanine acting as hydrogen-bond donors. The studied systems consisted of guanine interacting with one, three, five, six, and seven water molecules. Ground-state geometries were optimized at the HF level, while excited-state geometries were optimized at the CIS level. The 6-311G(d,p) basis set was used in all calculations. The nature of potential energy surfaces was ascertained via the harmonic vibrational frequency analysis; all structures were found minima at the respective potential energy surfaces. The changes in the geometry and the stretching vibrational frequencies of hydrogen-bond-donating sites of the guanine in the ground and excited state consequent to the hydration are discussed. It was found that the first solvation shell of the guanine can accommodate up to six water molecules. The addition of the another water molecule distorts the hydrogen-bonding network by displacing other neighboring water molecules away from the guanine plane.

  5. Deactivation processes of the lowest excited state of [UO2(H2O)5]2+ in aqueous solution.

    PubMed

    Formosinho, Sebastião J; Burrows, Hugh D; da Graça Miguel, Maria; Azenha, M Emília D G; Saraiva, Isabel M; Ribeiro, A Catarina D N; Khudyakov, Igor V; Gasanov, Rashid G; Bolte, Michèle; Sarakha, Mohamed

    2003-05-01

    A detailed analysis of the photophysical behaviour of uranyl ion in aqueous solutions at room temperature is given using literature data, together with results of new experimental and theoretical studies to see whether the decay mechanism of the lowest excited state involves physical deactivation by energy transfer or a chemical process through hydrogen atom abstraction. Comparison of the radiative lifetimes determined from quantum yield and lifetime data with that obtained from the Einstein relationship strongly suggests that the emitting state is identical to that observed in the lowest energy absorption band. From study of the experimental rate and that calculated theoretically, from deuterium isotope effects and the activation energy for decay support is given to a deactivation mechanism of hydrogen abstraction involving water clusters to give uranium(v) and hydroxyl radicals. Support for hydroxyl radical formation comes from electron spin resonance spectra observed in the presence of the spin traps 5,5-dimethyl-1-pyrroline N-oxide and tert-butyl-N-phenylnitrone and from literature results on photoinduced uranyl oxygen exchange and photoconductivity. It has previously been suggested that the uranyl emission above pH 1.5 may involve an exciplex between excited uranyl ion and uranium(v). Evidence against this mechanism is given on the basis of quenching of uranyl luminescence by uranium(v), together with other kinetic reasoning. No overall photochemical reaction is observed on excitation of aqueous uranyl solutions, and it is suggested that this is mainly due to reoxidation of UO2+ by hydroxyl radicals in a radical pair. An alternative process involving oxidation by molecular oxygen is analysed experimentally and theoretically, and is suggested to be too slow to be a major reoxidation pathway.

  6. Mutual Co-Assignment of the Calculated Vibrational Frequencies in the Ground and Lowest Excited Electronic States

    NASA Astrophysics Data System (ADS)

    Panchenko, Yurii N.

    2013-06-01

    The shifts of the molecular vibrational frequencies when going from the ground electronic state to the lowest excited electronic states pose some problems for the mutual co-assignment of the calculated vibrational frequencies in the different excited states. The trans-{C_2 O_2 F_2} shift of the frequency of the symmetrical ν(C=O) stretching vibration between the S_0 and T_1 is 373 wn. The feasibility of mutual co-assignments of the vibrational frequencies in these electronic states has been demonstrated for trans-{C_2 O_2 F_2}. Matrices analogous to the Duschinsky matrix were used to juxtapose the a_g vibrational frequencies of this molecule calculated at the CASPT2/cc-pVTZ level in the ground S_0 and excited triplet T_1 and singlet S_1 electronic states. The analog of the Duschinsky matrix D was obtained for this molecule using the equation D = (L_{I})^{-1} L_{II} where L_{I} and L_{II} are the matrices of the vibrational modes (normalized atomic displacements) obtained by solving the vibrational problems for the S_0 and T_1 electronic states, respectively. Choosing the dominant elements in columns of the D matrix and permuting these columns to arrange these elements along the diagonal of the transformed matrix D^* makes it possible to establish the correct mutual co-assignments of the calculated a_g vibrational frequencies of the trans-{C_2 O_2 F_2} molecule in the S_0 and T_1 electronic states. The analogous procedure was performed for the trans-{C_2 O_2 F_2} molecule in the T_1 and S_1 excited electronic states. The recent reassignments of the νb{2} and νb{3} calculated vibrational frequencies in the trans-{C_2 O_2 F_2} molecule in the ground state were also obtained for the triplet T_1 and singlet S_1 excited electronic states. The approach set forth in this text makes it possible to juxtapose the calculated vibrational frequencies of the same molecule in the different electronic states and to refine the assignments of these frequencies. This is essential

  7. The g factor of the lowest 7+ state in100Rh and 6- state in104Rh

    NASA Astrophysics Data System (ADS)

    Bizzeti-Sona, A. M.; Blasi, P.; Donvito, M.; Stefanini, A. A.; Bazzacco, D.; Brandolini, F.; Löwenich, K.; Pavan, P.; Rossi-Alvarez, C.; de Poli, M.; Haque, A. M. I.

    1990-12-01

    The g-factor of the 7+ state in100Rh with T 1/2=140(5) ns and of the 6- state in104Rh with T 1/2=47(3)ns has been measured by the time-differential perturbed γ-ray angular distribution method (TDPAD). The obtained values are +0.67(2) and +0.33(1) respectively. The two nuclei were populated with reactions induced by7Li on96,100Mo at a bombarding energy of 30 MeV. Shell model calculations using effective single particle moments show that the 7+ state in100Rh has mostly a π g 9/2 ⊗ v d 5/2 configuration, while the main component of the 6- state in104Rh is the π g 9/2 ⊗ v h 11/2.

  8. Excited state properties of peridinin: Observation of a solvent dependence of the lowest excited singlet state lifetime and spectral behavior unique among carotenoids

    SciTech Connect

    Bautista, J.A.; Connors, R.E.; Raju, B.B.; Hiller, R.G.; Sharples, F.P.; Gosztola, D.; Wasielewski, M.R.; Frank, H.A.

    1999-10-14

    The spectroscopic properties and dynamic behavior of peridinin in several different solvents were studied by steady-state absorption, fluorescence, and transient optical spectroscopy. The lifetime of the lowest excited singlet state of peridinin is found to be strongly dependent on solvent polarity and ranges from 7 ps in the strongly polar solvent trifluoroethanol to 172 ps in the nonpolar solvents cyclohexane and benzene. The lifetimes show no obvious correlation with solvent polarizability, and hydrogen bonding of the solvent molecules to peridinin is not an important factor in determining the dynamic behavior of the lowest excited singlet state. The wavelengths of emission maxima, the quantum yields of fluorescence, and the transient absorption spectra are also affected by the solvent environment. A model consistent with the data and supported by preliminary semiempirical calculations invokes the presence of a charge transfer state in the excited state manifold of peridinin to account for the observations. The charge transfer state most probably results from the presence of the lactone ring in the {pi}-electron conjugation of peridinin analogous to previous findings on aminocoumarins and related compounds. The behavior of peridinin reported here is highly unusual for carotenoids, which generally show little dependence of the spectral properties and lifetimes of the lowest excited singlet state on the solvent environment.

  9. Topological origin and not purely antisymmetric wave functions of many-body states in the lowest Landau level.

    PubMed

    Łydżba, P; Jacak, J

    2017-01-01

    In this paper, we recall the topological approach to quantum Hall effects. We note that, in the presence of a magnetic field, trajectories representing elements of the system's braid group are of cyclotron orbit type. In two-dimensional spaces, this leads to the restriction of the full braid group, π1(Ω)-loopless generators (exchanges of M(N) coordinates or classical particles) are unenforceable. As a result, the identification of a possible Hall-like state comes down to the identification of a possible subgroup of π1(Ω). The latter follows from the connection between the one-dimensional unitary representation of the system's braid group and particle statistics (unavoidable for any correlated state). In this work, we implement the topological approach to derive the lowest Landau-level pyramid of fillings. We point out that it contains all mysterious odd-denominator filling factors-like [Formula: see text], [Formula: see text] or [Formula: see text]-not trivial to explain within the standard picture. We also introduce, explicitly, cyclotron subgroup generators for all derived fractions. Preliminary results on wave functions, supported by several Monte Carlo calculations, are presented. It is worth emphasizing that not all proposed many-body functions are purely antisymmetric-they, however, transform in agreement with the scalar representations of the system's braid group. The latter is enforced by standard quantization methods.

  10. Conical intersections and diabatic potential energy surfaces for the three lowest electronic singlet states of H3 (+).

    PubMed

    Mukherjee, Saikat; Mukhopadhyay, Debasis; Adhikari, Satrajit

    2014-11-28

    We calculate the adiabatic Potential Energy Surfaces (PESs) and the Non-Adiabatic Coupling Terms (NACTs) for the three lowest singlet states of H3 (+) in hyperspherical coordinates as functions of hyperangles (θ and ϕ) for a grid of fixed values of hyperradius (1.5 ⩽ ρ ⩽ 20 bohrs) using the MRCI level of methodology employing ab initio quantum chemistry package (MOLPRO). The NACT between the ground and the first excited state translates along the seams on the θ - ϕ space, i.e., there are six Conical Intersections (CIs) at each θ (60° ⩽ θ ⩽ 90°) within the domain, 0 ⩽ ϕ ⩽ 2π. While transforming the adiabatic PESs to the diabatic ones, such surfaces show up six crossings along those seams. Our beyond Born-Oppenheimer approach could incorporate the effect of NACTs accurately and construct single-valued, continuous, smooth, and symmetric diabatic PESs. Since the location of CIs and the spatial amplitudes of NACTs are most prominent around ρ = 10 bohrs, generally only those results are depicted.

  11. Topological origin and not purely antisymmetric wave functions of many-body states in the lowest Landau level

    NASA Astrophysics Data System (ADS)

    Łydżba, P.; Jacak, J.

    2017-01-01

    In this paper, we recall the topological approach to quantum Hall effects. We note that, in the presence of a magnetic field, trajectories representing elements of the system's braid group are of cyclotron orbit type. In two-dimensional spaces, this leads to the restriction of the full braid group, π1(Ω)-loopless generators (exchanges of MN coordinates or classical particles) are unenforceable. As a result, the identification of a possible Hall-like state comes down to the identification of a possible subgroup of π1(Ω). The latter follows from the connection between the one-dimensional unitary representation of the system's braid group and particle statistics (unavoidable for any correlated state). In this work, we implement the topological approach to derive the lowest Landau-level pyramid of fillings. We point out that it contains all mysterious odd-denominator filling factors-like 4/11 , 4/13 or 6/17 -not trivial to explain within the standard picture. We also introduce, explicitly, cyclotron subgroup generators for all derived fractions. Preliminary results on wave functions, supported by several Monte Carlo calculations, are presented. It is worth emphasizing that not all proposed many-body functions are purely antisymmetric-they, however, transform in agreement with the scalar representations of the system's braid group. The latter is enforced by standard quantization methods.

  12. S1←S0 vibronic spectra and structure of cyclopropanecarboxaldehyde molecule in the S1 lowest excited singlet electronic state

    NASA Astrophysics Data System (ADS)

    Godunov, I. A.; Yakovlev, N. N.; Terentiev, R. V.; Maslov, D. V.; Bataev, V. A.; Abramenkov, A. V.

    2016-11-01

    The S1←S0 vibronic spectra of gas-phase absorption at room temperature and fluorescence excitation of jet-cooled cyclopropanecarboxaldehyde (CPCA, c-C3H5CHO)were obtained and analyzed. In addition, the quantum chemical calculation (CASPT2/cc-pVTZ)was carried out for CPCA in the ground (S0) and lowest excited singlet (S1) electronic states. As a result, it was proved that the S1←S0 electronic excitation of the CPCA conformers (syn and anti) causes (after geometrical relaxation) significant structural changes, namely, the carbonyl fragments become non-planar and the cyclopropyl groups rotate around the central C-C bond. As a consequence, the potential energy surface of CPCA in the S1 state has six minima, 1ab, 2ab, and 3ab, corresponding to three pairs of mirror symmetry conformers: a and b. It was shown that vibronic bands of experimental spectra can be assigned to the 2(S1)←syn(S0) electronic transition with the origin at 30,481 cm-1. A number of fundamental vibrational frequencies for the 2 conformer of CPCA were assigned. In addition, several inversional energy levels for the 2 conformer were found and the 2a↔2b potential function of inversion was determined. The experimental barrier to inversion and the equilibrium angle between the CH bond and the CCO plane were calculated as 570 cm-1 and 28°, respectively.

  13. Twisting the Phenyls in Aryl Diphosphenes (Ar-P=P-Ar). Significant Impact upon Lowest Energy Excited States

    PubMed Central

    Peng, Huo-Lei; Payton, John L.; Protasiewicz, John D.

    2009-01-01

    Aryl diphosphenes (Ar-P=P-Ar) possess features that may make them useful in photonic devices, including the possibility for photochemical E-Z isomerization. Development of good models guided by computations is hampered by poor correspondence between predicted and experimental UV/vis absorption spectra. An hypothesis that the phenyl twist angle (i.e. PPCC torsion) accounts for this discrepancy is explored, with positive findings. DFT and TDDFT (B3LYP) were applied to the phenyl-P=P-phenyl (Ph-P=P-Ph) model compound over a range of phenyl twist angles, and to the Ph-P=P-Ph cores of two crystallographically characterized diphosphenes: bis-(2,4,6-tBu3C6H2)-diphosphene (Mes*-P=P-Mes*) and bis-(2,6-Mes2C6H3)-diphosphene (Dmp-P=P-Dmp). A shallow PES is observed: the full range of phenyl twist angles is accessible for under 5 kcal/mol. The Kohn-Sham orbitals (KS-MOs) exhibit stabilization and mixing of the two highest energy frontier orbitals – the n+ and π localized primarily on the – P=P– unit. A simple, single-configuration model based upon this symmetry-breaking is shown to be consistent with the major features of the measured UV/vis spectra of several diphosphenes. Detailed evaluation of singlet excitations, transition energies and oscillator strengths with TDDFT showed that the lowest energy transition (S1 ← S0) does not always correspond to the LUMO ← HOMO configuration. Coupling between the phenyl rings and central –P=P– destabilizes the π-π* dominated state. Hence, the S1 is always n+-π* in nature, even with a π-type HOMO. This coupling of the ring and –P=P– π systems engenders complexity in the UV/vis absorption region, and may be the origin of the variety of photobehaviours observed in diphosphenes. PMID:19496568

  14. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

    SciTech Connect

    Śmiałek, M. A.; Duflot, D.; Mason, N. J.; Hoffmann, S. V.; Jones, N. C.; Limão-Vieira, P.

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C{sub 2}H{sub 5}OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km)

  15. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hubin-Franskin, M-J; Delwiche, J; Duflot, D; Mason, N J; Hoffmann, S V; Jones, N C; Limão-Vieira, P

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0-275.5 nm (10.75-4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20-50 km).

  16. State Funds for Higher Education Total $34-Billion; 11-Pct. Biennial Rise Equals Lowest in 29 Years.

    ERIC Educational Resources Information Center

    Jaschik, Scott

    1987-01-01

    Tight state budgets and regional economic difficulties have prompted a sharp drop in the rate that state appropriations for higher education have increased over the past two years. New England fares well while farm and oil states suffer. (MLW)

  17. High-K multi-quasiparticle states and rotational bands in {sub 103}{sup 255}Lr

    SciTech Connect

    Jeppesen, H. B.; Clark, R. M.; Gregorich, K. E.; Cromaz, M.; Deleplanque, M. A.; Dvorak, J.; Fallon, P.; Gros, S.; Lee, I. Y.; Macchiavelli, A. O.; Stavsetra, L.; Stephens, F. S.; Wiedeking, M.; Afanasjev, A. V.; Ali, M. N.; Dragojevic, I.; Ellison, P. A.; Garcia, M. A.; Gates, J. M.; Nelson, S. L.

    2009-09-15

    Two isomeric states have been identified in {sup 255}Lr. The decay of the isomers populates rotational structures. Comparison with macroscopic-microscopic calculations suggests that the lowest observed sequence is built upon the [624]9/2{sup +} Nilsson state. However, microscopic cranked relativistic Hartree-Bogoliubov (CRHB) calculations do not reproduce the moment of inertia within typical accuracy. This is a clear challenge to theories describing the heaviest elements.

  18. Density functional theory calculations on rhodamine B and pinacyanol chloride. Optimized ground state, dipole moment, vertical ionization potential, adiabatic electron affinity and lowest excited triplet state.

    PubMed

    Delgado, Juan C; Selsby, Ronald G

    2013-01-01

    The ground state configuration of the gas phase cationic dyes pinacyanol chloride and rhodamine B are optimized with HF/6-311 + G(2d,2p) method and basis set. B3PW91/6-311 + G(2df,2p) functional and basis set is used to calculate the Mulliken atom charge distribution, total molecular energy, the dipole moment, the vertical ionization potential, the adiabatic electron affinity and the lowest excited triplet state, the last three as an energy difference between separately calculated open shell and ground states. The triplet and extra electron states are optimized to find the relaxation energy. In the ground state optimization of both dyes the chloride anion migrates to a position near the center of the chromophore. For rhodamine B the benzoidal group turns perpendicular to the chromophore plane. For both dyes, the LUMO is mostly of π character associated with the aromatic part of the molecule containing the chromophore. The highest occupied MOs consist of three almost degenerate eigenvectors involving the chloride anion coordinated with σ electrons in the molecular framework. The fourth highest MO is of π character. For both molecules in the gas phase ionization process the chloride anion loses the significant fraction of electric charge. In electron capture, the excess charge goes mainly on the dye cation.

  19. Steady States of the Parametric Rotator and Pendulum

    ERIC Educational Resources Information Center

    Bouzas, Antonio O.

    2010-01-01

    We discuss several steady-state rotation and oscillation modes of the planar parametric rotator and pendulum with damping. We consider a general elliptic trajectory of the suspension point for both rotator and pendulum, for the latter at an arbitrary angle with gravity, with linear and circular trajectories as particular cases. We treat the…

  20. Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular bromine (Br2).

    PubMed

    Gomes, José da Silva; Gargano, Ricardo; Martins, João B L; M de Macedo, Luiz Guilherme

    2014-08-07

    The covalent excited states and ground state of the Br2 molecule has been investigated by using four-component relativistic COSCI and MRCISD methods. These methods were performed for all covalent states in the representation Ω((±)). Calculated potential energy curves (PECs) were obtained at the four-component COSCI level, and spectroscopic constants (R(e), D(e), D0, ω(e), ω(e)x(e), ω(e)y(e), B(e), α(e), γ(e), Te, Dv) for bounded states are reported. The vertical excitations for all covalent states are reported at COSCI, MRCISD, and MRCISD+Q levels. We also present spectroscopic constants for two weakly bounded states (A':(1)2u and B':(1)0(-)u) not yet reported in the literature, as well as accurate analytical curves for all five relativistic molecular bounded sates [the ground state X:0 g(+) and the excited states A:(1)1(u), B:(1)0(u)(+), C:(2)1(u), and B':(1)0(u)(-)] found in this work.

  1. Identifying the lowest electronic states of the chlorophylls in the CP47 core antenna protein of photosystem II.

    PubMed

    De Weerd, Frank L; Palacios, Miguel A; Andrizhiyevskaya, Elena G; Dekker, Jan P; Van Grondelle, Rienk

    2002-12-24

    CP47 is a pigment-protein complex in the core of photosystem II that tranfers excitation energy to the reaction center. Here we report on a spectroscopic investigation of the isolated CP47 complex. By deconvoluting the 77 K absorption and linear dichroism, red-most states at 683 and 690 nm have been identified with oscillator strengths corresponding to approximately 3 and approximately 1 chlorophyll, respectively. Both states contribute to the 4 K emission, and the Stark spectrum shows that they have a large value for the difference polarizability between their ground and excited states. From site-selective polarized triplet-minus-singlet spectra, an excitonic origin for the 683 nm state was found. The red shift of the 690 nm state is most probably due to strong hydrogen bonding to a protein ligand, as follows from the position of the stretch frequency of the chlorophyll 13(1) keto group (1633 cm(-)(1)) in the fluorescence line narrowing spectrum at 4 K upon red-most excitation. We discuss how the 683 and 690 nm states may be linked to specific chlorophylls in the crystal structure [Zouni, A., Witt, H.-T., Kern, J., Fromme, P., Krauss, N., Saenger, W., and Orth, P. (2001) Nature 409, 739-743].

  2. Solid state replacement of rotating mirror cameras

    NASA Astrophysics Data System (ADS)

    Frank, Alan M.; Bartolick, Joseph M.

    2007-01-01

    Rotating mirror cameras have been the mainstay of mega-frame per second imaging for decades. There is still no electronic camera that can match a film based rotary mirror camera for the combination of frame count, speed, resolution and dynamic range. The rotary mirror cameras are predominantly used in the range of 0.1 to 100 micro-seconds per frame, for 25 to more than a hundred frames. Electron tube gated cameras dominate the sub microsecond regime but are frame count limited. Video cameras are pushing into the microsecond regime but are resolution limited by the high data rates. An all solid state architecture, dubbed 'In-situ Storage Image Sensor' or 'ISIS', by Prof. Goji Etoh has made its first appearance into the market and its evaluation is discussed. Recent work at Lawrence Livermore National Laboratory has concentrated both on evaluation of the presently available technologies and exploring the capabilities of the ISIS architecture. It is clear though there is presently no single chip camera that can simultaneously match the rotary mirror cameras, the ISIS architecture has the potential to approach their performance.

  3. Solid State Replacement of Rotating Mirror Cameras

    SciTech Connect

    Frank, A M; Bartolick, J M

    2006-08-25

    Rotating mirror cameras have been the mainstay of mega-frame per second imaging for decades. There is still no electronic camera that can match a film based rotary mirror camera for the combination of frame count, speed, resolution and dynamic range. The rotary mirror cameras are predominantly used in the range of 0.1 to 100 micro-seconds per frame, for 25 to more than a hundred frames. Electron tube gated cameras dominate the sub microsecond regime but are frame count limited. Video cameras are pushing into the microsecond regime but are resolution limited by the high data rates. An all solid state architecture, dubbed ''In-situ Storage Image Sensor'' or ''ISIS'', by Prof. Goji Etoh, has made its first appearance into the market and its evaluation is discussed. Recent work at Lawrence Livermore National Laboratory has concentrated both on evaluation of the presently available technologies and exploring the capabilities of the ISIS architecture. It is clear though there is presently no single chip camera that can simultaneously match the rotary mirror cameras, the ISIS architecture has the potential to approach their performance.

  4. Short Rotation Crops in the United States

    SciTech Connect

    Wright, L L

    1998-06-04

    The report is based primarily on the results of survey questions sent to approximately 60 woody and 20 herbaceous crop researchers in the United States and on information from the U.S. Department of Energy's Bioenergy Feedstock Development Program. Responses were received from 13 individuals involved in woody crops research or industrial commercialization (with 5 of the responses coming from industry). Responses were received from 11 individuals involved in herbaceous crop research. Opinions on market incentives, technical and non-technical barriers, and highest priority research and development areas are summarized in the text. Details on research activities of the survey responders are provided as appendices to the paper. Woody crops grown as single-stem systems (primarily Populus and Eucalyptus species) are perceived to have strong pulp fiber and oriented strand board markets, and the survey responders anticipated that energy will comprise 25% or less of the utilization of single-stem short-rotation woody crops between now and 2010. The only exception was a response from California where a substantial biomass energy market does currently exist. Willows (Salix species) are only being developed for energy and only in one part of the United States at present. Responses from herbaceous crop researchers suggested frustration that markets (including biomass energy markets) do not currently exist for the crop, and it was the perception of many that federal incentives will be needed to create such markets. In all crops, responses indicate that a wide variety of research and development activities are needed to enhance the yields and profitability of the crops. Ongoing research activities funded by the U.S. Department of Energy's Bioenergy Feedstock Development Program are described in an appendix to the paper.

  5. Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom

    SciTech Connect

    Cioslowski, Jerzy; Strasburger, Krzysztof; Matito, Eduard

    2014-07-28

    For a wide range of confinement strengths ω, explicitly-correlated calculations afford approximate energies E(ω) of the ground and low-lying excited states of the four-electron harmonium atom that are within few μhartree of the exact values, the errors in the respective energy components being only slightly higher. This level of accuracy constitutes an improvement of several orders of magnitude over the previously published data, establishing a set of benchmarks for stringent calibration and testing of approximate electronic structure methods. Its usefulness is further enhanced by the construction of differentiable approximants that allow for accurate computation of E(ω) and its components for arbitrary values of ω. The diversity of the electronic states in question, which involve both single- and multideterminantal first-order wavefunctions, and the availability of the relevant natural spinorbitals and their occupation numbers make the present results particularly useful in research on approximate density-matrix functionals. The four-electron harmonium atom is found to possess the {sup 3}P{sub +} triplet ground state at strong confinements and the {sup 5}S{sub −} quintet ground state at the weak ones, the energy crossing occurring at ω ≈ 0.0240919.

  6. The order of three lowest-energy states of the six-electron harmonium at small force constant

    NASA Astrophysics Data System (ADS)

    Strasburger, Krzysztof

    2016-06-01

    The order of low-energy states of six-electron harmonium is uncertain in the case of strong correlation, which is not a desired situation for the model system being considered for future testing of approximate methods of quantum chemistry. The computational study of these states has been carried out at the frequency parameter ω = 0.01, using the variational method with the basis of symmetry-projected, explicitly correlated Gaussian (ECG) lobe functions. It has revealed that the six-electron harmonium at this confinement strength is an octahedral Wigner molecule, whose order of states is different than in the strong confinement regime and does not agree with the earlier predictions. The results obtained for ω = 0.5 and 10 are consistent with the findings based on the Hund's rules for the s2p4 electron configuration. Substantial part of the computations has been carried out on the graphical processing units and the efficiency of these devices in calculation of the integrals over ECG functions has been compared with traditional processors.

  7. g factors of the lowest (5/2)+ and (7/2)+ states in 197Au and calibration of the transient magnetic field in Gd

    NASA Astrophysics Data System (ADS)

    Bazzacco, D.; Brandolini, F.; Loewenich, K.; Pavan, P.; Rossi-Alvarez, C.; Zannoni, R.; de Poli, M.

    1986-05-01

    The angular precessions of the lowest (5/2)+ and (7/2)+ states in 197Au have been measured employing the transient field method. The 197Au nuclei, Coulomb-excited by a 180 MeV 63Cu beam, traversed the Gd foil with velocities between 5v0 and 2v0 (v0=c/137). We have obtained the values g((5/2)+)=0.21(2) and g((7/2)+)=0.15(2), which are consistent with the predictions of the particle-core weak-coupling model. The field has been calibrated with the Chalk River parametrization, which has been checked using the known g factors of the lowest 2+ states in 184W, 186W, 194Pt, and 196Pt as probes.

  8. Accurate evaluations of the field shift and lowest-order QED correction for the ground 1¹S-states of some light two-electron ions.

    PubMed

    Frolov, Alexei M; Wardlaw, David M

    2014-09-14

    Mass-dependent and field shift components of the isotopic shift are determined to high accuracy for the ground 1(1)S-states of some light two-electron Li(+), Be(2+), B(3+), and C(4+) ions. To determine the field components of these isotopic shifts we apply the Racah-Rosental-Breit formula. We also determine the lowest order QED corrections to the isotopic shifts for each of these two-electron ions.

  9. Optical Characterization of Deep-Space Object Rotation States

    DTIC Science & Technology

    2014-09-01

    characterize non-resolvable object rotation states, focusing on objects well above low- Earth orbit altitudes. 3 OBSERVATIONS OF NON-RESOLVED ROTATING...OBJECTS This analysis focuses on broad-band temporal photometry of Earth -orbiting satellites (i.e., time-series measurements of whole-object...order. Upper-stages from rockets that have launched satellites into orbit represent one of the most common types of rotating object in Earth orbit

  10. Lowest critical velocity of rotating shafts.

    NASA Technical Reports Server (NTRS)

    Atzori, B.; Curti, G.

    1973-01-01

    The effect of the gyroscopic moment on the appearance of a first imaginary critical velocity (minimum negative value of lambda) is investigated and shown to have an important effect on the computation of the first critical velocity. A numerical procedure is developed which can be used for overcoming the difficulties arising when the first real and the first imaginary roots are similar in modulus. As an example, a real shaft with two supports was analyzed. For the computation the real shaft was subdivided into ten sections, and for two of them (representing compressor and turbine) the gyroscopic moment was taken into account. The present method is especially useful when high speed computational facilities are not available.

  11. Reducing collective quantum state rotation errors with reversible dephasing

    SciTech Connect

    Cox, Kevin C.; Norcia, Matthew A.; Weiner, Joshua M.; Bohnet, Justin G.; Thompson, James K.

    2014-12-29

    We demonstrate that reversible dephasing via inhomogeneous broadening can greatly reduce collective quantum state rotation errors, and observe the suppression of rotation errors by more than 21 dB in the context of collective population measurements of the spin states of an ensemble of 2.1×10{sup 5} laser cooled and trapped {sup 87}Rb atoms. The large reduction in rotation noise enables direct resolution of spin state populations 13(1) dB below the fundamental quantum projection noise limit. Further, the spin state measurement projects the system into an entangled state with 9.5(5) dB of directly observed spectroscopic enhancement (squeezing) relative to the standard quantum limit, whereas no enhancement would have been obtained without the suppression of rotation errors.

  12. Rigid rotators. [deriving the time-independent energy states associated with rotational motions of the molecule

    NASA Technical Reports Server (NTRS)

    1976-01-01

    The two-particle, steady-state Schroedinger equation is transformed to center of mass and internuclear distance vector coordinates, leading to the free particle wave equation for the kinetic energy motion of the molecule and a decoupled wave equation for a single particle of reduced mass moving in a spherical potential field. The latter describes the vibrational and rotational energy modes of the diatomic molecule. For fixed internuclear distance, this becomes the equation of rigid rotator motion. The classical partition function for the rotator is derived and compared with the quantum expression. Molecular symmetry effects are developed from the generalized Pauli principle that the steady-state wave function of any system of fundamental particles must be antisymmetric. Nuclear spin and spin quantum functions are introduced and ortho- and para-states of rotators, along with their degeneracies, are defined. Effects of nuclear spin on entropy are deduced. Next, rigid polyatomic rotators are considered and the partition function for this case is derived. The patterns of rotational energy levels for nonlinear molecules are discussed for the spherical symmetric top, for the prolate symmetric top, for the oblate symmetric top, and for the asymmetric top. Finally, the equilibrium energy and specific heat of rigid rotators are derived.

  13. Accurate evaluations of the field shift and lowest-order QED correction for the ground 1{sup 1}S−states of some light two-electron ions

    SciTech Connect

    Frolov, Alexei M.; Wardlaw, David M.

    2014-09-14

    Mass-dependent and field shift components of the isotopic shift are determined to high accuracy for the ground 1{sup 1}S−states of some light two-electron Li{sup +}, Be{sup 2+}, B{sup 3+}, and C{sup 4+} ions. To determine the field components of these isotopic shifts we apply the Racah-Rosental-Breit formula. We also determine the lowest order QED corrections to the isotopic shifts for each of these two-electron ions.

  14. Temperature and solvent effects on the luminescence spectrum of C{sub 70}: Assignment of the lowest singlet and triplet states

    SciTech Connect

    Argentine, S.M.; Kotz, K.T.; Francis, A.H.

    1995-11-29

    The temperature, solvent, and concentration dependence of the fluorescence and phosphorescence spectra of C{sub 70} in glassy solutions have been examined. Spectra have been recorded over the temperature range 4-200 K. In addition, the AC Stark field modulated phosphorescence and the phosphorescence of {sup 13}C{sub 70} have been recorded and analyzed. The lowest triplet state is identified as a {sup 3}E{sub 1}` state and the vibronic structure consists primarily of Herzberg-Teller active e{sub 2}` modes. The intensity of the electronic origin is comparable to the vibronically induced intensity and is extraordinarily solvent sensitive. The solvent sensitivity exhibited by the spectra is shown to have the same origins as that observed in benzene and pyrene, but is several times greater in magnitude. Analysis of the spectra suggests that two electronic excited states contribute to the observed phosphorescence spectrum. 27 refs., 6 figs., 1 tab.

  15. Nuclear structure beyond the neutron drip line: The lowest energy states in 9He via their T = 5/2 isobaric analogs in 9Li

    NASA Astrophysics Data System (ADS)

    Uberseder, E.; Rogachev, G. V.; Goldberg, V. Z.; Koshchiy, E.; Roeder, B. T.; Alcorta, M.; Chubarian, G.; Davids, B.; Fu, C.; Hooker, J.; Jayatissa, H.; Melconian, D.; Tribble, R. E.

    2016-03-01

    The level structure of the very neutron rich and unbound 9He nucleus has been the subject of significant experimental and theoretical study. Many recent works have claimed that the two lowest energy 9He states exist with spins Jπ = 1 /2+ and Jπ = 1 /2- and widths on the order of 100-200 keV. These findings cannot be reconciled with our contemporary understanding of nuclear structure. The present work is the first high-resolution study with low statistical uncertainty of the relevant excitation energy range in the 8He+n system, performed via a search for the T = 5 / 2 isobaric analog states in 9Li populated through 8He+p elastic scattering. The present data show no indication of any narrow structures. Instead, we find evidence for a broad Jπ = 1 /2+ state in 9He located approximately 3 MeV above the neutron decay threshold.

  16. Rotational state detection of electrically trapped polyatomic molecules

    NASA Astrophysics Data System (ADS)

    Glöckner, Rosa; Prehn, Alexander; Rempe, Gerhard; Zeppenfeld, Martin

    2015-05-01

    Detecting the internal state of polar molecules is a substantial challenge when standard techniques such as resonance-enhanced multiphoton ionization or laser-induced fluorescense do not work. As this is the case for most polyatomic molecule species, in this paper we investigate an alternative based on state-selective removal of molecules from an electrically trapped ensemble. Specifically, we deplete molecules by driving rotational and/or vibrational transitions to untrapped states. Fully resolving the rotational state with this method can be a considerable challenge, as the frequency differences between various transitions are easily substantially less than the Stark broadening in an electric trap. However, by using a unique trap design that provides homogeneous fields in a large fraction of the trap volume, we successfully discriminate all rotational quantum numbers, including the rotational M-substate.

  17. Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals.

    PubMed

    Pandey, Laxman; Doiron, Curtis; Sears, John S; Brédas, Jean-Luc

    2012-11-07

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated.

  18. Optical cooling of AlH+ to the rotational ground state

    NASA Astrophysics Data System (ADS)

    Lien, Chien-Yu; Seck, Christopher; Odom, Brian

    2014-05-01

    We demonstrate cooling of the rotational degree of freedom of trapped diatomic molecular ions to the rotational ground state. The molecule of interested, AlH+, is co-trapped and sympathetically cooled with Ba+ to milliKelvin temperatures in its translational degree of freedom. The nearly diagonal Franck-Condon-Factors between the electronic X and A states of AlH+ create semi-closed cycling transitions between the vibrational ground states of X and A states. A spectrally filtered femtosecond laser is used to optically pump the population to the two lowest rotational levels, with opposite parities, in as fast as 100 μs via driving the A-X transition. In addition, a cooling scheme relying on vibrational relaxation brings the population to the N = 0 positive-parity level in as fast as 100 ms. The population distribution among the rotational levels is detected by resonance-enhanced multiphoton dissociation (REMPD) and time-of-flight mass-spectrometry (TOFMS). Although the current two-photon state readout scheme is destructive, a scheme of single-molecule fluorescence detection is also considered.

  19. Ab - initio non-adiabatic couplings among three lowest singlet states of H3 +: Construction of multisheeted diabatic potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Mukherjee, Bijit; Mukherjee, Saikat; Adhikari, Satrajit

    2016-10-01

    We calculate the adiabatic potential energy surfaces and non-adiabatic interactions among the three lowest singlet states (11 A', 21 A' and 31 A') of H3 + in hyperspherical coordinates for a fixed hyperradius, ρ = 9 bohr as functions of hyperangles, θ (0 < θ < 90°) and ϕ (0 < ϕ < 360°). All ab initio calculations are performed using MRCI level of methodology implemented in quantum chemistry package, MOLPRO. The ground (11 A') and the first excited (21 A') states exhibit several conical intersections as functions of ϕ for θ > 70°. Subsequently, we carry out adiabatic to diabatic transformation (ADT) to obtain ADT angles for constructing single-valued, continuous, smooth and symmetric 3 × 3 diabatic potential energy matrix to perform accurate scattering calculations.

  20. Favorable performance of the DFT methods in predicting the minimum-energy structure of the lowest triplet state of WF{sub 4}

    SciTech Connect

    Gutowski, M. |

    1999-06-15

    The tetrahedral structure of the lowest triplet state of the WF{sub 4} complex was examined using different variants of the density functional theory (DFT) and conventional ab initio methods. The low-level, conventional, ab initio methods, such as SCF, MP2, MP3, and CISD, predict the tetrahedral structure to be a minimum, whereas the DFT schemes predict an imaginary frequency for the e vibrational mode. Only after recovering electron correlation effects at the MP4 and higher levels, the conventional electronic structure methods also predict the T{sub d} structure to be a second-order stationary point. This is not the correlation but the exchange part of the DFT functionals which is responsible for the discrepancy between the DFT and low-level, conventional, ab initio predictions. The lowering of symmetry to C{sub 2v} leads to a minimum on the lowest triplet potential energy surface and the electronic energy difference between the T{sub d} and C{sub 2v} stationary points amounts to 0.85 and 0.96 kcal/mol at the B3LYP and CCSD(T) levels, respectively.

  1. Lowest lying 2{sup +} and 3{sup -} vibrational states in Pb, Sn, and Ni isotopes in relativistic quasiparticle random-phase approximation

    SciTech Connect

    Ansari, A.; Ring, P.

    2006-11-15

    The excitation energies and electric multipole decay rates of the lowest lying 2{sup +} and 3{sup -} vibrational states in Pb, Sn, and Ni nuclei are calculated following relativistic quasiparticle random-phase approximation formalism based on the relativistic Hartree-Bogoliubov mean field. Two sets of Lagrangian parameters, NL1 and NL3, are used to investigate the effect of the nuclear force. Overall there is good agreement with the available experimental data for a wide range of mass numbers considered here, and the NL3 set seems to be a better choice. However, strictly speaking, these studies point toward the need of a new set of force parameters that could produce more realistic single-particle levels, at least in vicinity of the Fermi surface, of a wide range of nuclear masses.

  2. Full-dimensional MCTDH/MGPF study of the ground and lowest lying vibrational states of the bihydroxide H3O2(-) complex.

    PubMed

    Peláez, Daniel; Sadri, Keyvan; Meyer, Hans-Dieter

    2014-02-05

    In this study, we present a full-dimensional (9D) quantum dynamical analysis of the lowest vibrational eigenstates of H3O2(-). We have made use of the Multiconfiguration Time-Dependent Hartree method in conjunction with both an analytical and a numerical representation of the Kinetic Energy Operator and the newly developed Multigrid POTFIT [D. Peláez, H.-D. Meyer, J. Chem. Phys. 138 (2013) 014108], an algorithm which performs the transformation of a high-dimensional (up to ~12D) Potential Energy tensor into product form. Many sets of top-down Multigrid POTFIT expansions, differing in the system coordinate definition (valence and Jacobi), as well as in the number of terms in the expansion, have been analyzed. Relaxations for the computation of the ground states energies have been carried out on these potentials, obtaining an excellent overall agreement with accurate previous Diffusion Monte Carlo (DMC) calculations, irrespective of the coordinate choice. The 24 lowest excited vibrational states of H3O2(-) have been computed by Block Relaxation and assigned for the first time. This has been carried out in two different pictures, namely: a 7D reduced dimensional one, in which the OH distances have been frozen at the Potential Energy Surface minimum, and a 9D full-dimensional one. The agreement between both descriptions is remarkable. The following fundamental modes have been characterized: OH torsion, OO stretching, OH wagging, OH rocking, and the elusive bridging H stretching. In particular, we provide a very accurate description of the latter in perfect agreement with experiment.

  3. Magnesium(II) and zinc(II)-protoporphyrin IX's stabilize the lowest oxygen affinity state of human hemoglobin even more strongly than deoxyheme.

    PubMed

    Miyazaki, G; Morimoto, H; Yun, K M; Park, S Y; Nakagawa, A; Minagawa, H; Shibayama, N

    1999-10-08

    Studies of oxygen equilibrium properties of Mg(II)-Fe(II) and Zn(II)-Fe(II) hybrid hemoglobins (i.e. alpha2(Fe)beta2(M) and alpha2(M)beta2(Fe); M=Mg(II), Zn(II) (neither of these closed-shell metal ions binds oxygen or carbon monoxide)) are reported along with the X-ray crystal structures of alpha2(Fe)beta2(Mg) with and without CO bound. We found that Mg(II)-Fe(II) hybrids resemble Zn(II)-Fe(II) hybrids very closely in oxygen equilibrium properties. The Fe(II)-subunits in these hybrids bind oxygen with very low affinities, and the effect of allosteric effectors, such as proton and/or inositol hexaphosphate, is relatively small. We also found a striking similarity in spectrophotometric properties between Mg(II)-Fe(II) and Zn(II)-Fe(II) hybrids, particularly, the large spectral changes that occur specifically in the metal-containing beta subunits upon the R-T transition of the hybrids. In crystals, both alpha2(Fe)beta2(Mg) and alpha2(Fe-CO)beta2(Mg) adopt the quaternary structure of deoxyhemoglobin. These results, combined with the re-evaluation of the oxygen equilibrium properties of normal hemoglobin, low-affinity mutants, and metal substituted hybrids, point to a general tendency of human hemoglobin that when the association equilibrium constant of hemoglobin for the first binding oxygen molecule (K1) approaches 0.004 mmHg(-1), the cooperativity as well as the effect of allosteric effectors is virtually abolished. This is indicative of the existence of a distinct thermodynamic state which determines the lowest oxygen affinity of human hemoglobin. Moreover, excellent agreement between the reported oxygen affinity of deoxyhemoglobin in crystals and the lowest affinity in solution leads us to propose that the classical T structure of deoxyhemoglobin in the crystals represents the lowest affinity state in solution. We also survey the oxygen equilibrium properties of various metal-substituted hybrid hemoglobins studied over the past 20 years in our laboratory. The bulk

  4. Experimental determination of rotational constants of low-lying vibrational levels in the 0g- pure long-range state of ultracold Cs2 molecule

    NASA Astrophysics Data System (ADS)

    Wu, Jizhou; Liu, Wenliang; Li, Yuqing; Ma, Jie; Xiao, Liantuan; Jia, Suotang

    2017-04-01

    We report an accurate experimental determination of rotational constants of the lowest vibrational levels in the purely long-range state of ultracold cesium molecules (Cs2). We engineer a precise reference of the frequency difference through double photoassociation spectroscopy (PAS). The PAS for the lowest vibrational levels, v=0-3, has been obtained with an enhanced sensitivity and accuracy, according to which the binding energies have been corrected. As deduced from the reference, the frequency intervals between neighboring rotational levels are fitted to a non-rigid rotor model, thus the rotational constants are precisely obtained. The experimental results show good agreement with theoretical expectations.

  5. Nuclear structure beyond the neutron drip line. The lowest energy states in 9He via their T=5/2 isobaric analogs in 9Li

    DOE PAGES

    Uberseder, E.; Rogachev, G. V.; Goldberg, V. Z.; ...

    2016-03-01

    The level structure of the very neutron rich and unbound 9He nucleus has been the subject of significant experimental and theoretical study. Many recent works have claimed that the two lowest energy 9He states exist with spins Jπ=1/2+and Jπ=1/2-and widths on the order of 100–200 keV. These find-ings cannot be reconciled with our contemporary understanding of nuclear structure. Our present work is the first high-resolution study with low statistical uncertainty of the relevant excitation energy range in the 8He+n system, performed via a search for the T =5/2 isobaric analog states in 9Li populated through 8He+p elastic scattering. Moreover, themore » present data show no indication of any narrow structures. Instead, we find evidence for a broad Jπ=1/2+state in 9He located approximately 3 MeV above the neutron decay threshold.« less

  6. Isotope shifts of the three lowest 1S states of the B+ ion calculated with a finite-nuclear-mass approach and with relativistic and quantum electrodynamics corrections.

    PubMed

    Bubin, Sergiy; Komasa, Jacek; Stanke, Monika; Adamowicz, Ludwik

    2010-03-21

    We present very accurate quantum mechanical calculations of the three lowest S-states [1s(2)2s(2)((1)S(0)), 1s(2)2p(2)((1)S(0)), and 1s(2)2s3s((1)S(0))] of the two stable isotopes of the boron ion, (10)B(+) and (11)B(+). At the nonrelativistic level the calculations have been performed with the Hamiltonian that explicitly includes the finite mass of the nucleus as it was obtained by a rigorous separation of the center-of-mass motion from the laboratory frame Hamiltonian. The spatial part of the nonrelativistic wave function for each state was expanded in terms of 10,000 all-electron explicitly correlated Gaussian functions. The nonlinear parameters of the Gaussians were variationally optimized using a procedure involving the analytical energy gradient determined with respect to the nonlinear parameters. The nonrelativistic wave functions of the three states were subsequently used to calculate the leading alpha(2) relativistic corrections (alpha is the fine structure constant; alpha=1/c, where c is the speed of light) and the alpha(3) quantum electrodynamics (QED) correction. We also estimated the alpha(4) QED correction by calculating its dominant component. A comparison of the experimental transition frequencies with the frequencies obtained based on the energies calculated in this work shows an excellent agreement. The discrepancy is smaller than 0.4 cm(-1).

  7. Laboratory rotational ground state transitions of NH3D+ and CF+

    NASA Astrophysics Data System (ADS)

    Stoffels, A.; Kluge, L.; Schlemmer, S.; Brünken, S.

    2016-09-01

    Aims: This paper reports accurate laboratory frequencies of the rotational ground state transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods: Spectra in the millimetre-wave band were recorded by the method of rotational state-selective attachment of He atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH3D+ (JK = 10-00), and the two hyperfine components of the ground state transition of CF+ (J = 1-0) were measured with a relative precision better than 10-7. Results: For both target ions, the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH3D+ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF+ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations and the intrinsic spectroscopic nature of a double-peaked line profile observed in the J = 1-0 transition towards the Horsehead photon-dominated region (PDR).

  8. Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile

    NASA Astrophysics Data System (ADS)

    Kolesniková, L.; Alonso, E. R.; Mata, S.; Alonso, J. L.

    2017-04-01

    We report a detailed spectroscopic investigation of the interstellar aminoacetonitrile, a possible precursor molecule of glycine. Using a combination of Stark and frequency-modulation microwave and millimeter wave spectroscopies, we observed and analyzed the room-temperature rotational spectra of 29 excited states with energies up to 1000 cm‑1. We also observed the 13C isotopologues in the ground vibrational state in natural abundance (1.1%). The extensive data set of more than 2000 new rotational transitions will support further identifications of aminoacetonitrile in the interstellar medium.

  9. Lowest triplet (n,π{sup *}) state of 2-cyclohexen-1-one: Characterization by cavity ringdown spectroscopy and quantum-chemical calculations

    SciTech Connect

    McAnally, Michael O.; Zabronsky, Katherine L.; Stupca, Daniel J.; Phillipson, Kaitlyn; Pillsbury, Nathan R.; Drucker, Stephen

    2013-12-07

    The cavity ringdown (CRD) absorption spectrum of 2-cyclohexen-1-one (2CHO) was recorded over the range 401.5–410.5 nm in a room-temperature gas cell. The very weak band system (ε ⩽ 0.1 M{sup −1} cm{sup −1}) in this spectral region is due to the T{sub 1}(n, π*) ← S{sub 0} electronic transition. The 0{sub 0}{sup 0} origin band was assigned to the feature observed at 24 558.8 ± 0.3 cm{sup −1}. We have assigned 46 vibronic transitions in a region extending from −200 to +350 cm{sup −1} relative to the origin band. For the majority of these transitions, we have made corresponding assignments in the spectrum of the deuterated derivative 2CHO-2,6,6-d{sub 3}. From the assignments, we determined fundamental frequencies for several vibrational modes in the T{sub 1}(n, π{sup *}) excited state of 2CHO, including the lowest ring-twisting (99.6 cm{sup −1}) and ring-bending (262.2 cm{sup −1}) modes. These values compare to fundamentals of 122.2 cm{sup −1} and 251.9 cm{sup −1}, respectively, determined previously for the isoconfigurational S{sub 1}(n, π{sup *}) excited state of 2CHO and 99 cm{sup −1} and 248 cm{sup −1}, respectively, for the S{sub 0} ground state. With the aid of quantum-mechanical calculations, we have also ascertained descriptions for these two modes, thereby resolving ambiguities appearing in the previous literature. The ring-twisting mode (ν{sub 39}) contains a significant contribution from O=C–C=C torsion, whereas the ring-bending mode (ν{sub 38} in the ground state) involves mainly the motion of C-5 with respect to the plane containing the other heavy atoms. The CRD spectroscopic data for the T{sub 1}(n, π{sup *}) state have allowed us to benchmark several computational methods for treating excited states, including time-dependent density functional theory and an equation-of-motion coupled cluster method. In turn, the computational results provide an explanation for observed differences in the T{sub 1}(n,

  10. An efficient magic state approach to small angle rotations

    NASA Astrophysics Data System (ADS)

    Campbell, Earl T.; O'Gorman, Joe

    2016-12-01

    Standard error-correction techniques only provide a quantum memory and need extra gadgets to perform computation. Central to quantum algorithms are small angle rotations, which can be fault-tolerantly implemented given a supply of an unconventional species of magic state. We present a low-cost distillation routine for preparing these small angle magic states. Our protocol builds on the work of Duclos-Cianci and Poulin (2015 Phys. Rev. A 91 042315) by compressing their circuit. Additionally, we present a method of diluting magic states that reduces costs associated with very small angle rotations. We quantify performance by the expected number of noisy magic states consumed per rotation, and compare with other protocols. For modest-sized angles, our protocols offer a factor 24 improvement over the best-known gate synthesis protocols and a factor 2 over the Duclos-Cianci and Poulin protocol. For very small angle rotations, the dilution protocol dramatically reduces costs, giving several orders magnitude improvement over competitors. There also exists an intermediary regime of small, but not very small, angles where our approach gives a marginal improvement over gate synthesis. We discuss how different performance metrics may alter these conclusions.

  11. Temperature dependence of the lowest excited singlet-state lifetime of all- trans -. beta. -carotene and fully deuterated all- trans -. beta. -carotene

    SciTech Connect

    Wasielewski, M.R.; Johnson, D.G. ); Bradford, E.G.; Kispert, L.D. )

    1989-12-01

    A 4 ps, 450 nm laser pulse was used to electronically excite all-{ital trans}-{beta}-carotene and all-{ital trans}-{beta}-carotene-{ital d}{sub 56} in 3-methylpentane. The transient absorption spectra of these molecules were measured as a function of temperature down to 20 K. In all cases the 400--500 nm electronic absorption band of each carotene bleaches and a new absorption band near 560 nm appears immediately upon excitation. These bands recover with single exponential kinetics: {tau}=8.1{plus minus}0.5 ps for all-{ital trans}-{beta}-carotene, and {tau}=10.5{plus minus}0.6 ps for all-{ital trans}-{beta}-carotene-{ital d}{sub 56} at 294 K. These recovery times increase by about a factor of 2 in glassy 3-methylpentane, and are nearly independent of temperature from 100 to 20 K. The weak dependencies of the lowest excited single-state lifetime of all-{ital trans}-{beta}-carotene on deuteration and temperature are discussed in terms of nonradiative decay mechanisms within carotenoids.

  12. Zethrene biradicals: how pro-aromaticity is expressed in the ground electronic state and in the lowest energy singlet, triplet, and ionic states.

    PubMed

    Zafra, José Luis; González Cano, Rafael C; Ruiz Delgado, M Carmen; Sun, Zhe; Li, Yuan; López Navarrete, Juan T; Wu, Jishan; Casado, Juan

    2014-02-07

    A analysis of the electronic and molecular structures of new molecular materials based on zethrene is presented with particular attention to those systems having a central benzo-quinoidal core able to generate Kekulé biradicals whose stability is provided by the aromaticity recovery in this central unit. These Kekulé biradicals display singlet ground electronic states thanks to double spin polarization and have low-energy lying triplet excited states also featured by the aromaticity gain. Pro-aromatization is also the driving force for the stabilization of the ionized species. Moreover, the low energy lying singlet excited states also display a profound biradical fingerprint allowing to singlet exciton fission. These properties are discussed in the context of the size of the zethrene core and of its substitution. The work encompasses all known long zethrenes and makes use of a variety of experimental techniques, such as Raman, UV-Vis-NIR absorption, transient absorption, in situ spectroelectrochemistry and quantum chemical calculations. This study reveals how the insertion of suitable molecular modules (i.e., quinoidal) opens the door to new intriguing molecular properties exploitable in organic electronics.

  13. Zethrene biradicals: How pro-aromaticity is expressed in the ground electronic state and in the lowest energy singlet, triplet, and ionic states

    SciTech Connect

    Zafra, José Luis; González Cano, Rafael C.; Ruiz Delgado, M. Carmen; López Navarrete, Juan T.; Casado, Juan

    2014-02-07

    A analysis of the electronic and molecular structures of new molecular materials based on zethrene is presented with particular attention to those systems having a central benzo-quinoidal core able to generate Kekulé biradicals whose stability is provided by the aromaticity recovery in this central unit. These Kekulé biradicals display singlet ground electronic states thanks to double spin polarization and have low-energy lying triplet excited states also featured by the aromaticity gain. Pro-aromatization is also the driving force for the stabilization of the ionized species. Moreover, the low energy lying singlet excited states also display a profound biradical fingerprint allowing to singlet exciton fission. These properties are discussed in the context of the size of the zethrene core and of its substitution. The work encompasses all known long zethrenes and makes use of a variety of experimental techniques, such as Raman, UV-Vis-NIR absorption, transient absorption, in situ spectroelectrochemistry and quantum chemical calculations. This study reveals how the insertion of suitable molecular modules (i.e., quinoidal) opens the door to new intriguing molecular properties exploitable in organic electronics.

  14. Rotational and rotationless states of weakly bound molecules

    SciTech Connect

    Lemeshko, Mikhail; Friedrich, Bretislav

    2009-05-15

    By making use of the quantization rule of Raab and Friedrich [Phys. Rev. A 78, 022707 (2008)], we derive simple and accurate formulae for the number of rotational states supported by a weakly bound vibrational level of a diatomic molecule and the rotational constants of any such levels up to the threshold, and provide a criterion for determining whether a given weakly bound vibrational level is rotationless. The results depend solely on the long-range part of the molecular potential and are applicable to halo molecules.

  15. Rotation-vibration states of H3+ at dissociation

    NASA Astrophysics Data System (ADS)

    Kostin, Maxim A.; Polyansky, Oleg L.; Tennyson, Jonathan; Mussa, Hamse Y.

    2003-02-01

    Calculations are presented which estimate energies for all the bound rotation-vibration energy levels of H3+ with rotation angular momentum J=0, 2 and 8. The calculations, which use Radau coordinates with z-axis of the molecule embedded perpendicular to the molecular plane, are performed on 128 nodes of a massively parallel computer. It is found that convergence with respect to basis set size of the higher J states is fairly slow and that further improvements are beyond the capabilities of the current computational set-up.

  16. A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2

    SciTech Connect

    Gibson, John K.; La Macchia, Giovanni; Infante, Ivan; Gagliardi, Laura; Raab, Juraj

    2008-12-08

    The ground and excited states of neutral and cationic PuO and PuO2 have been studied with multiconfigurational quantum chemical methods followed by second order perturbation theory, the CASSCF/CASPT2 method. Scalar relativistic effects and spin-orbit coupling have been included in the treatment. As literature values for the ionization energy of PuO2 are in the wide range of ~;;6.6 eV to ~;;10.1 eV, a central goal of the computations was to resolve these discrepancies; the theoretical results indicate that the ionization energy is near the lower end of this range. The calculated ionization energies for PuO, PuO+ and PuO2+ are in good agreement with the experimental values.

  17. Strongly Correlated States of Ultracold Rotating Dipolar Fermi Gases

    SciTech Connect

    Osterloh, Klaus; Barberan, Nuria; Lewenstein, Maciej

    2007-10-19

    We study strongly correlated ground and excited states of rotating quasi-2D Fermi gases constituted of a small number of dipole-dipole interacting particles with dipole moments polarized perpendicular to the plane of motion. As the number of atoms grows, the system enters an intermediate regime, where ground states are subject to a competition between distinct bulk-edge configurations. This effect obscures their description in terms of composite fermions and leads to the appearance of novel quasihole ground states. In the presence of dipolar interactions, the principal Laughlin state at filling {nu}=1/3 exhibits a substantial energy gap for neutral (total angular momentum conserving) excitations and is well-described as an incompressible Fermi liquid. Instead, at lower fillings, the ground state structure favors crystalline order.

  18. Rotational Energy Transfer in Metastable States of Heteronuclear Molecules

    DTIC Science & Technology

    1989-01-01

    developed by Polanyi and Woodall1 1 in their studies of HF(v) relaxation and has been applied to a number of other species. Pritchard and co-workers 12 ,13...Chemiluminescence from the3 F + 12F Reaction," J. Chem. Phys. 74, 6508 (1981). 8. Clyne, Michael A.A. and McDermid, I. Stuart, "B3 H(0+ ) States of IF, ICI, and...State of ICI," 1984. 11. Polanyi , J.E. and Woodall, K.B., "Mechanisms of Rotational Relaxation," J. Chem. Phys. 56, 1563 (1972). 12. Pritchard, D.E

  19. The Rotation State of Comet 103P/Hartley 2

    NASA Astrophysics Data System (ADS)

    Farnham, Tony; Knight, Matthew M.; Schleicher, David G.

    2016-10-01

    On November 4, 2010, the Deep Impact (DI) spacecraft made its closest approach to comet 103P/Hartley 2, passing only 694 km from the nucleus. Observations of the coma produced a lightcurve that shows the nucleus is in a state of non-principal axis rotation that evolves with time, while other observations revealed a nucleus that has concentrated collimated jets driven by CO2 emission (A'Hearn et al., 2011), large variability in the production of H2O and CO2 (Besse et al. 2016), and ice patches on the surface (Sunshine et al. 2011). To properly interpret the significance of these phenomena, it is necessary to understand the rotation of the nucleus, so that its thermal history can be derived and properly modeled, while at the same time, it is likely that the comet's high activity levels play an important role in the nucleus dynamics.An analysis of the lightcurve by Belton et al (2013) described the comet's rotation state, with two periodicities (primary of 18 h, secondary of 28 or 55 h) that change with time. Although their solution describes the periodicities observed around closest approach, it is insufficient to reproduce the changes in coma morphology with time. We are performing an analysis of the structures in the coma (Farnham 2009), using Monte Carlo routines to model the outflowing dust produced by active sources on the nucleus, to derive a comprehensive solution for the nucleus' rotation.We are also obtaining new observations of Hartley 2 in June/July 2016 (r~3.2 AU) to measure the nucleus' primary component period before the comet becomes highly active. This will provide an end-state measure of the rotation from the 2010 apparition, as well as a starting value for the current apparition, to allow its continuing evolution to be monitored. We will present an update on the status and preliminary results of these analyses.This work is funded by NASA Grant NNX12AQ64G.A'Hearn, M.F., et al. (2011) Science 332, 1396-1400Belton M.J.S., et al. (2013) Icarus 222, 595

  20. Probable Rotation States of Rocket Bodies in Low Earth Orbit

    NASA Technical Reports Server (NTRS)

    Ojakangas, Gregory W.; Anz-Meador, P.; Cowardin, H.

    2012-01-01

    In order for Active Debris Removal to be accomplished, it is critically important to understand the probable rotation states of orbiting, spent rocket bodies. As compared to the question of characterizing small unresolved debris, in this problem there are several advantages: (1) objects are of known size, mass, shape and color, (2) they have typically been in orbit for a known period of time, (3) they are large enough that resolved images may be obtainable for verification of predicted orientation, and (4) the dynamical problem is simplified to first order by largely cylindrical symmetry. It is also nearly certain for realistic rocket bodies that internal friction is appreciable in the case where residual liquid or, to a lesser degree, unconsolidated solid fuels exist. Equations of motion have been developed for this problem in which internal friction as well as torques due to solar radiation, magnetic induction, and gravitational gradient are included. In the case of pure cylindrical symmetry, the results are compared to analytical predictions patterned after the standard approach for analysis of symmetrical tops. This is possible because solar radiation and gravitational torques may be treated as conservative. Agreement between results of both methods ensures their mutual validity. For monotone symmetric cylinders, solar radiation torque vanishes if the center of mass resides at the geometric center of the object. Results indicate that in the absence of solar radiation effects, rotation states tend toward an equilibrium configuration in which rotation is about the axis of maximum inertia, with the axis of minimum inertia directed toward the center of the earth. Solar radiation torque introduces a modification to this orientation. The equilibrium state is asymptotically approached within a characteristic timescale given by a simple ratio of relevant characterizing parameters for the body in question. Light curves are simulated for the expected asymptotic final

  1. The electronic spectrum of AgBr 2: Ab initio benchmark vs. DFT calculations on the lowest ligand-field states including spin-orbit effects

    NASA Astrophysics Data System (ADS)

    Santoyo-Castillo, I.; Ramírez-Solís, A.

    2010-10-01

    The X 2Π g, 2Σ g+ and 2Δ g states of AgBr 2 have been studied through benchmark ab initio CASSCF + Averaged Coupled Pair Functional (ACPF) and DFT calculations using especially developed valence basis sets to study the transition energies, geometries, vibrational frequencies, Mulliken charges and spin densities. The spin-orbit (SO) effects were included through the effective hamiltonian formalism using the |ΛSΣ> ACPF energies as diagonal elements. At the ACPF level, the ground state is 2Π g, in contradiction with ligand-field theory and Hartree-Fock results. The ACPF adiabatic excitation energies of the 2Σ g+ and 2Δ g states are 3825 and 20 152 cm -1, respectively. The inclusion of the SO effects leads to a pure Ω = 3/2 ( 2Π g) ground state, a Ω = 1/2 (97% 2Π g + 3% 2Σ g+) A state, a Ω = 1/2 (3% 2Π g + 97% 2Σ g+) B state, a Ω = 5/2 ( 2Δ g) C state and a Ω = 3/2 (99% 2Δ g) D state. The B97, B3LYP and PBE0 functionals, which were shown to yield accurate transition energies for CuCl 2, overestimate the X 2Π g- 2Σ g+ T e by around 25% but provide a qualitative energetic ordering in agreement with CASSCF and ACPF results. The nature of the bonding in the X 2Π g ground state is different from that of AgCl 2 since the Mulliken charge on the metal is 0.95 while the spin density is only 0.39. DFT strongly delocalizes the spin density providing even smaller values of around 0.13 on Ag not only for the ground state, but also for the 2Σ g+ state.

  2. Electronic structure of C-Li, Si-H, and Si-Li in the lowest /sup 4/. sigma. /sup -/ and /sup 2/PI states

    SciTech Connect

    Mavridis, A.; Harrison, J.F.

    1982-05-27

    We have studied the electronic structure of C-Li, Si-Li, and Si-H in the /sup 4/..sigma../sup -/ and /sup 2/pI states using ab initio SCF, MCSCF, and CI techniques. We find that, while Si-H is similar to C-H, having a /sup 2/PI ground state with the /sup 4/..sigma../sup -/ approximately 36 kcal mol/sup -1/ higher, both C-Li and Si-Li have /sup 4/..sigma../sup -/ ground states with the /sup 2/II being 33 and 14 kcal mol/sup -1/ higher, respectively. Potential energy curves and spectroscopic constants are presented for the three title molecules, and some speculation as to the possible consequences of the /sup 4/..sigma../sup -/ ground state of Si-Li and C-Li is indulged in.

  3. Formation of ultracold {sup 7}Li{sup 85}Rb molecules in the lowest triplet electronic state by photoassociation and their detection by ionization spectroscopy

    SciTech Connect

    Altaf, Adeel Dutta, Sourav; Lorenz, John; Pérez-Ríos, Jesús; Chen, Yong P.; Elliott, D. S.

    2015-03-21

    We report the formation of ultracold {sup 7}Li{sup 85}Rb molecules in the a{sup 3}Σ{sup +} electronic state by photoassociation (PA) and their detection via resonantly enhanced multiphoton ionization (REMPI). With our dual-species Li and Rb magneto-optical trap apparatus, we detect PA resonances with binding energies up to ∼62 cm{sup −1} below the {sup 7}Li 2s {sup 2}S{sub 1/2} + {sup 85}Rb 5p {sup 2}P{sub 1/2} asymptote. In addition, we use REMPI spectroscopy to probe the a{sup 3}Σ{sup +} state and excited electronic 3{sup 3}Π and 4{sup 3}Σ{sup +} states and identify a{sup 3}Σ{sup +} (v″ = 7–13), 3{sup 3}Π (v{sub Π}′ = 0–10), and 4{sup 3}Σ{sup +} (v{sub Σ}′ = 0–5) vibrational levels. Our line assignments agree well with ab initio calculations. These preliminary spectroscopic studies on previously unobserved electronic states are crucial to discovering transition pathways for transferring ultracold LiRb molecules created via PA to deeply bound rovibrational levels of the electronic ground state.

  4. The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study.

    PubMed

    Theis, Daniel; Ivanic, Joseph; Windus, Theresa L; Ruedenberg, Klaus

    2016-03-14

    The metastable ring structure of the ozone 1(1)A1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two (1)A1 states. In the present work, valence correlated energies of the 1(1)A1 state and the 2(1)A1 state were calculated at the 1(1)A1 open minimum, the 1(1)A1 ring minimum, the transition state between these two minima, the minimum of the 2(1)A1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of Correlation Energy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 1(1)A1 state, the present calculations yield the estimates of (ring minimum-open minimum) ∼45-50 mh and (transition state-open minimum) ∼85-90 mh. For the (2(1)A1-(1)A1) excitation energy, the estimate of ∼130-170 mh is found at the open minimum and 270-310 mh at the ring minimum. At the transition state, the difference (2(1)A1-(1)A1) is found to be between 1 and 10 mh. The geometry of the transition state on the 1(1)A1 surface and that of the minimum on the 2(1)A1 surface

  5. Rotational state-dependent attachment of He atoms to cold molecular ions: An action spectroscopic scheme for rotational spectroscopy

    NASA Astrophysics Data System (ADS)

    Brünken, Sandra; Kluge, Lars; Stoffels, Alexander; Pérez-Ríos, Jesús; Schlemmer, Stephan

    2017-02-01

    We present a kinetics model description of a newly developed action spectroscopic method for rotational spectroscopy based on rotational state-dependent three-body attachment of He atoms to cold molecular ions stored in a cryogenic 22-pole ion trap. The model results from numerical simulations and an approximate analytical expression are compared to measurements of the J = 1- 0 rotational transition of CD+, for which we obtain a refined transition frequency of 453.5218509(7) GHz. From the analysis of the spectroscopic data recorded at varying experimental conditions, e.g. over a wide range of He number densities and excitation powers, we deduce that the ternary rate coefficient in the first excited rotational state of CD+ is reduced to (55 ± 5) % of the rotational ground state value. This decrease in the rate coefficient can be rationalized as an increase of the redissociation probability in the ternary collision process. A summary of rotational spectroscopy measurements of other molecular ions using the new method will be given, and its general applicability is discussed.

  6. The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

    DOE PAGES

    Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.; ...

    2016-03-10

    The metastable ring structure of the ozone 11A1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A1 states. In the present work, valence correlated energies of the 11A1 state and the 21A1 state were calculated at the 11A1 open minimum, the 11A1 ring minimum, the transition state between these two minima, the minimum of the 21A1more » state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (21A1–1A1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (21A1–1A1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 21A1 surface nearly coincide

  7. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

    PubMed

    Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

    2008-04-24

    We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

  8. Coherent control of molecular rotational state populations by periodic phase-step modulation

    SciTech Connect

    Zhang Shian; Wu Meizhen; Lu Chenhui; Jia Tianqing; Sun Zhenrong

    2011-10-15

    We theoretically demonstrate that the molecular rotational state populations through an impulsive nonresonant Raman process can be manipulated by shaping the femtosecond laser pulse with a periodic phase-step modulation. We show that, by precisely controlling these parameters characterizing the periodic phase-step modulation, both the odd and even rotational state populations can be completely suppressed or reconstructed as that induced by the transform-limited laser pulse, and the relative excitation between the odd and even rotational state populations can also be obtained. Furthermore, we show that the field-free molecular alignment can be manipulated due to the modulation of the odd and even rotational state populations.

  9. Dimension of discrete variable representation for mixed quantum/classical computation of three lowest vibrational states of OH stretching in liquid water.

    PubMed

    Jeon, Kiyoung; Yang, Mino

    2017-02-07

    Three low-lying vibrational states of molecular systems are responsible for the signals of linear and third-order nonlinear vibrational spectroscopies. Theoretical studies based on mixed quantum/classical calculations provide a powerful way to analyze those experiments. A statistically meaningful result can be obtained from the calculations by solving the vibrational Schrödinger equation over many numbers of molecular configurations. The discrete variable representation (DVR) method is a useful technique to calculate vibrational eigenstates subject to an arbitrary anharmonic potential surface. Considering the large number of molecular configurations over which the DVR calculations are repeated, the calculations are desired to be optimized in balance between the cost and accuracy. We determine a dimension of the DVR method which appears to be optimum for the calculations of the three states of molecular vibrations with anharmonic strengths often found in realistic molecular systems. We apply the numerical technique to calculate the local OH stretching frequencies of liquid water, which are well known to be widely distributed due to the inhomogeneity in molecular configuration, and found that the frequencies of the 0-1 and 1-2 transitions are highly correlated. An empirical relation between the two frequencies is suggested and compared with the experimental data of nonlinear IR spectroscopies.

  10. Dimension of discrete variable representation for mixed quantum/classical computation of three lowest vibrational states of OH stretching in liquid water

    NASA Astrophysics Data System (ADS)

    Jeon, Kiyoung; Yang, Mino

    2017-02-01

    Three low-lying vibrational states of molecular systems are responsible for the signals of linear and third-order nonlinear vibrational spectroscopies. Theoretical studies based on mixed quantum/classical calculations provide a powerful way to analyze those experiments. A statistically meaningful result can be obtained from the calculations by solving the vibrational Schrödinger equation over many numbers of molecular configurations. The discrete variable representation (DVR) method is a useful technique to calculate vibrational eigenstates subject to an arbitrary anharmonic potential surface. Considering the large number of molecular configurations over which the DVR calculations are repeated, the calculations are desired to be optimized in balance between the cost and accuracy. We determine a dimension of the DVR method which appears to be optimum for the calculations of the three states of molecular vibrations with anharmonic strengths often found in realistic molecular systems. We apply the numerical technique to calculate the local OH stretching frequencies of liquid water, which are well known to be widely distributed due to the inhomogeneity in molecular configuration, and found that the frequencies of the 0-1 and 1-2 transitions are highly correlated. An empirical relation between the two frequencies is suggested and compared with the experimental data of nonlinear IR spectroscopies.

  11. Identification of the Lowest T =2 , Jπ=0+ Isobaric Analog State in 52Co and Its Impact on the Understanding of β -Decay Properties of 52Ni

    NASA Astrophysics Data System (ADS)

    Xu, X.; Zhang, P.; Shuai, P.; Chen, R. J.; Yan, X. L.; Zhang, Y. H.; Wang, M.; Litvinov, Yu. A.; Xu, H. S.; Bao, T.; Chen, X. C.; Chen, H.; Fu, C. Y.; Kubono, S.; Lam, Y. H.; Liu, D. W.; Mao, R. S.; Ma, X. W.; Sun, M. Z.; Tu, X. L.; Xing, Y. M.; Yang, J. C.; Yuan, Y. J.; Zeng, Q.; Zhou, X.; Zhou, X. H.; Zhan, W. L.; Litvinov, S.; Blaum, K.; Audi, G.; Uesaka, T.; Yamaguchi, Y.; Yamaguchi, T.; Ozawa, A.; Sun, B. H.; Sun, Y.; Dai, A. C.; Xu, F. R.

    2016-10-01

    Masses of 52g,52mCo were measured for the first time with an accuracy of ˜10 keV , an unprecedented precision reached for short-lived nuclei in the isochronous mass spectrometry. Combining our results with the previous β -γ measurements of 52Ni, the T =2 , Jπ=0+ isobaric analog state (IAS) in 52Co was newly assigned, questioning the conventional identification of IASs from the β -delayed proton emissions. Using our energy of the IAS in 52Co, the masses of the T =2 multiplet fit well into the isobaric multiplet mass equation. We find that the IAS in 52Co decays predominantly via γ transitions while the proton emission is negligibly small. According to our large-scale shell model calculations, this phenomenon has been interpreted to be due to very low isospin mixing in the IAS.

  12. Rotationally inelastic scattering in CH4+He, Ne, and Ar: State-to-state cross sections via direct infrared laser absorption in crossed supersonic jets

    NASA Astrophysics Data System (ADS)

    Chapman, William B.; Schiffman, Aram; Hutson, Jeremy M.; Nesbitt, David J.

    1996-09-01

    Absolute integral state-to-state cross sections are reported for rotationally inelastic scattering in crossed jets of CH4 with the rare gases He, Ne, Ar, at center of mass collision energies of 460±90, 350±70, and 300±60 cm-1, respectively. CH4 seeded in Ar buffer gas is cooled in a pulsed supersonic expansion into the three lowest rotational levels allowed by nuclear spin statistics corresponding to A(J=0), F(J=1), and E(J=2) symmetry. Rotational excitation occurs in single collisions with rare gas atoms from a second pulsed supersonic jet. The column integrated densities of CH4 in both initial and final scattering states are subsequently probed in the jet intersection region via direct absorption of light from a narrow bandwidth (0.0001 cm-1), single mode color center laser. Total inelastic cross sections for collisional loss out of the J=0, 1, and 2 methane states are determined in absolute units from the linear decrease of infrared absorption signals as a function of collider gas concentration. Tuning of the ir laser source also permits probing of the collisionally excited rotational states with quantum state and velocity resolution; column integrated scattering densities are measured for all energetically accessible final states and used to infer absolute inelastic cross sections for state-to-state energy transfer. The observed trends are in good qualitative agreement with quantum state resolved pressure broadening studies; however, the dependences of the rotationally inelastic cross sections on nuclear spin modification (i.e., J) and rotational inelasticity (i.e., ΔJ) is not well predicted by conventional angular momentum or energy gap models. More rigorous comparison with the quantum state-resolved scattering data is obtained from full close coupled scattering calculations on trial potential energy surfaces by Buck and co-workers [Chem. Phys. Lett. 98, 199 (1983); Mol. Phys. 55, 1233, 1255 (1985)] for each of the three CH4+rare gas systems. Agreement

  13. Rotationally resolved state-to-state photoelectron study of niobium carbide radical

    SciTech Connect

    Luo, Zhihong; Huang, Huang; Zhang, Zheng; Chang, Yih-Chung; Ng, C. Y.

    2014-07-14

    By employing the two-color visible (VIS)-ultraviolet (UV) laser photoexcitation scheme and the pulsed field ionization-photoelectron (PFI-PE) detection, we have obtained rovibronically selected and resolved photoelectron spectra for niobium carbide cation (NbC{sup +}). The fully rotationally resolved state-to-state VIS-UV-PFI-PE spectra thus obtained allow the unambiguous assignments of rotational photoionization transitions, indicating that the electronic configuration and term symmetry of NbC{sup +}(X{sup ~}) ground state are …10σ{sup 2} 5π{sup 4} 11σ{sup 2} (X{sup ~1}Σ{sup +}). Furthermore, the rotational analysis of these spectra yields the ionization energy of NbC [IE(NbC)] to be 56 369.2 ± 0.8 cm{sup −1} (6.9889 ± 0.0001 eV) and the rotation constant B{sub 0}{sup +} = 0.5681 ± 0.0007 cm{sup −1}. The latter value allows the determination of the bond distance r{sub 0}{sup +} = 1.671 ± 0.001 Å for NbC{sup +}(X{sup ~1}Σ{sup +}). Based on conservation of energy, the IE(NbC) determined in the present study along with the known IE(Nb) gives the difference of 0 K bond dissociation energies (D{sub 0}’s) for NbC{sup +} and NbC, D{sub 0}(NbC{sup +}) − D{sub 0}(NbC) = −1855.4 ± 0.9 cm{sup −1} (−0.2300 ± 0.0001 eV). The energetic values and the B{sub 0}{sup +} constant determined in this work are valuable for benchmarking state-of-the-art ab initio quantum calculations of 4d transition metal-containing molecules.

  14. The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

    SciTech Connect

    Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.; Ruedenberg, Klaus

    2016-03-10

    The metastable ring structure of the ozone 11A1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A1 states. In the present work, valence correlated energies of the 11A1 state and the 21A1 state were calculated at the 11A1 open minimum, the 11A1 ring minimum, the transition state between these two minima, the minimum of the 21A1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (21A11A1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the

  15. Vortex distribution in the lowest Landau level

    SciTech Connect

    Aftalion, Amandine; Blanc, Xavier; Nier, Francis

    2006-01-15

    We study the vortex distribution of the wave functions minimizing the Gross-Pitaevskii energy for a fast rotating condensate in the lowest Landau level (LLL): we prove that the minimizer cannot have a finite number of zeroes, thus the lattice is infinite, but not uniform. This uses the explicit expression of the projector onto the LLL. We also show that any slow varying envelope function can be approximated in the LLL by distorting the lattice. This is used in particular to approximate the inverted parabola and understand the role of 'invisible' vortices: the distortion of the lattice is very small in the Thomas-Fermi region but quite large outside, where the 'invisible' vortices lie.

  16. Mercury's rotational state from combined MESSENGER laser altimeter and image data

    NASA Astrophysics Data System (ADS)

    Stark, Alexander; Oberst, Jürgen; Preusker, Frank; Margot, Jean-Luc; Phillips, Roger J.; Neumann, Gregory A.; Smith, David E.; Zuber, Maria T.; Solomon, Sean C.

    2016-04-01

    With orbital data from the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft, we measured the rotational state of Mercury. We developed a novel approach that combined digital terrain models from stereo images (stereo DTMs) and laser altimeter data, and we applied it to 3 years of MESSENGER observations. We find a large libration amplitude, which in combination with the measured obliquity confirms that Mercury possesses a liquid outer core. Our results confirm previous Earth-based observations of Mercury's rotational state. However, we measured a rotation rate that deviates significantly from the mean resonant rotation rate. The larger rotation rate can be interpreted as the signature of a long-period libration cycle. From these findings we derived new constraints on the interior structure of Mercury. The measured rotational parameters define Mercury's body-fixed frame and are critical for the coordinate system of the planet as well as for planning the future BepiColombo spacecraft mission.

  17. Rotational spectra of the X 2Sigma(+) states of CaH and CaD

    NASA Technical Reports Server (NTRS)

    Frum, C. I.; Oh, J. J.; Cohen, E. A.; Pickett, H. M.

    1993-01-01

    The rotational spectra of the 2Sigma(2+) ground states of calcium monohydride and monodeuteride have been recorded in absorption between 250 and 700 GHz. The gas phase free radicals have been produced in a ceramic furnace by the reaction of elemental calcium with molecular hydrogen or deuterium in the presence of an electrical discharge. The molecular constants including the rotational constant, centrifugal distortion constants, spin-rotation constants, and magnetic hyperfine interaction constants have been extracted from the spectra.

  18. Composite Fermi liquids in the lowest Landau level

    NASA Astrophysics Data System (ADS)

    Wang, Chong; Senthil, T.

    2016-12-01

    We study composite Fermi liquid (CFL) states in the lowest Landau level (LLL) limit at a generic filling ν =1/n . We begin with the old observation that, in compressible states, the composite fermion in the lowest Landau level should be viewed as a charge-neutral particle carrying vorticity. This leads to the absence of a Chern-Simons term in the effective theory of the CFL. We argue here that instead a Berry curvature should be enclosed by the Fermi surface of composite fermions, with the total Berry phase fixed by the filling fraction ϕB=-2 π ν . We illustrate this point with the CFL of fermions at filling fractions ν =1 /2 q and (single and two-component) bosons at ν =1 /(2 q +1 ) . The Berry phase leads to sharp consequences in the transport properties including thermal and spin Hall conductances. We emphasize that these results only rely on the LLL limit and do not require particle-hole symmetry, which is present microscopically only for fermions at ν =1 /2 . Nevertheless, we show that the existing LLL theory of the composite Fermi liquid for bosons at ν =1 does have an emergent particle-hole symmetry. We interpret this particle-hole symmetry as a transformation between the empty state at ν =0 and the boson integer quantum hall state at ν =2 . This understanding enables us to define particle-hole conjugates of various bosonic quantum Hall states which we illustrate with the bosonic Jain and Pfaffian states. For bosons at ν =1 we construct paired non-Abelian states distinct from both the standard bosonic Pfaffian and its particle hole conjugate and show how they may arise naturally out of the neutral vortex composite Fermi liquid. The bosonic particle-hole symmetry can be realized exactly on the surface of a three-dimensional boson topological insulator. We also show that with the particle-hole and spin S U (2 ) rotation symmetries, there is no gapped topological phase for bosons at ν =1 . Finally we comment on systems that are not strictly in the

  19. The lowest ionization potentials of Al2

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Barnes, Leslie A.; Taylor, Peter R.

    1988-01-01

    Potential curves for the lowest two electronic states (X 2 sigma g + and A 2 pi u) of Al2(+) were computed using complete active space SCF/multireference CI wave functions and large Gaussian basis sets. The lowest observable vertical ionization potential (to Al2(+) X 2 sigma g +) of the Al2 X 3 pi u ground state is calculated to occur around 6.1 eV, in excellent agreement with the experimental range of 6.0 to 6.42 eV obtained in recent cluster ionization studies by Cox and co-workers. The second vertical ionization potential (to Al2(+) A 2 pi u) occurs near 6.4 eV, also within the experimental range. The adiabatic IP of 5.90 eV is in good agreement with the value of 5.8 to 6.1 eV deduced by Hanley and co-workers from the difference in thresholds between collision induced dissociation processes of Al3(+). The computed IP values are somewhat larger than those deduced from branching ratios in cluster fragmentation experiments by Jarrold and co-workers. The observation of an ionization threshold below 6.42 eV is shown to be incompatible with an Al2 ground electronic state assignment of 3 sigma g -, but the separation between the two lowest states of Al2 is so small that it is likely that both are populated in the experiments, so that this does not provide unambiguous support for the recent theoretical assignment of the ground state as 3 pi u.

  20. Analytic continuation of the rotating black hole state counting

    NASA Astrophysics Data System (ADS)

    Achour, Jibril Ben; Noui, Karim; Perez, Alejandro

    2016-08-01

    In loop quantum gravity, a spherical black hole can be described in terms of a Chern-Simons theory on a punctured 2-sphere. The sphere represents the horizon. The punctures are the edges of spin-networks in the bulk which cross the horizon and carry quanta of area. One can generalize this construction and model a rotating black hole by adding an extra puncture colored with the angular momentum J in the 2-sphere. We compute the entropy of rotating black holes in this model and study its semi-classical limit. After performing an analytic continuation which sends the Barbero-Immirzi parameter to γ = ± i,weshowthattheleadingorderterminthesemi-classicalexpansionoftheentropy reproduces the Bekenstein-Hawking law independently of the value of J.

  1. Lifetimes of superdeformed rotational states in {sup 36}Ar.

    SciTech Connect

    Svensson, C. E.; Macchiavelli, A. O.; Juodagalvis, A.; Poves, A.; Ragnarsson, I.; Aberg, S.; Appelbe, D. E.; Austin, R. A. E.; Ball, G. C.; Carpenter, M. P.; Caurier, E.; Clark, R. M.; Cromaz, M.; Deleplanque, M. A.; Diamond, R. M.; Fallon, P.; Janssens, R. V. F.; Lane, G. J.; Lee, I. Y.; Nowacki, F.; Sarantites, D. G.; Stephens, F. S.; Vetter, K.; Ward, D.; Physics; LBNL; Lund Inst. of Tech.; Univ. Autonoma de Madrid; McMaster Univ.; TRIUMF; Univ. Louis Pasteur; Washington Univ.

    2001-06-01

    Lifetimes have been measured in a superdeformed rotational band recently identified in the N=Z nucleus {sup 36}Ar. A large low-spin quadrupole deformation ({beta}{sub 2}=0.46{+-}0.03) is confirmed and a decrease in the collectivity is observed as the high-spin band termination at I{sup {pi}}=16{sup +} is approached. Detailed comparisons of the experimental B(E2) values with the results of cranked Nilsson-Strutinsky and large-scale (s{sub 1/2}d{sub 3/2})-pf spherical shell model calculations indicate the need for a more refined treatment of transition matrix elements close to termination in the former, and the inclusion of the complete sd-pf model space in the latter description of this highly-collective rotational band.

  2. Equation of State Dependence of Gravitational Waves from Rapidly Rotating Core-Collapse

    NASA Astrophysics Data System (ADS)

    Richers, Sherwood; Ott, Christian D.; Abdikamalov, Ernazar

    2016-03-01

    We carry out axisymmetric simulations of rotating core-collapse, exploring over 92 precollapse rotational configurations and 18 different finite-temperature microphysical equations of state (EOS) using the general-relativistic hydrodynamical code CoCoNuT. Our focus is on gravitational wave (GW) emission. We find that the GW wave signature depends systematically on the rotation rate of the inner core at bounce and the compactness of the protoneutron star (PNS), set by the EOS and rotation. The GW signal from core bounce is almost independent of the EOS. However, the frequency of the post-bounce ring down signal from the fundamental quadrupole oscillation mode of the PNS is dependent on both rotation and the EOS, increasing with rotation rate and compactness. We will discuss the origin of the EOS-dependent f-mode frequency variation and its potential observability with Advanced LIGO.

  3. QED effects in molecules: test on rotational quantum states of H2.

    PubMed

    Salumbides, E J; Dickenson, G D; Ivanov, T I; Ubachs, W

    2011-07-22

    Quantum electrodynamic effects have been systematically tested in the progression of rotational quantum states in the X 1Σ(g)(+), v=0 vibronic ground state of molecular hydrogen. High-precision Doppler-free spectroscopy of the EF 1Σ(g)(+)-X 1Σ(g)(+) (0,0) band was performed with 0.005  cm(-1) accuracy on rotationally hot H2 (with rotational quantum states J up to 16). QED and relativistic contributions to rotational level energies as high as 0.13  cm(-1) are extracted, and are in perfect agreement with recent calculations of QED and high-order relativistic effects for the H2 ground state.

  4. Modelling the bacterial photosynthetic reaction center. VI. Use of density-functional theory to determine the nature of the vibronic coupling between the four lowest-energy electronic states of the special-pair radical cation

    NASA Astrophysics Data System (ADS)

    Reimers, Jeffrey R.; Shapley, Warwick A.; Rendell, Alistair P.; Hush, Noel S.

    2003-08-01

    It is now over ten years since the first FTIR spectra were recorded of the radical cation of the special-pair, a dimer of bacteriochlorophyll molecules that forms the primary electron donor responsible for primary charge separation in bacterial photosynthesis. While spectra of this type promise to reveal much concerning the role of the special pair electron donor in photosynthesis, attempts to model and interpret them have been limited by poor knowledge of the vibrationally specific aspects of the electron-phonon coupling and have thus been restricted to crude model calculations only. We develop techniques through which density-functional theory can be employed to evaluate most of the unknown properties. This includes symmetric-mode displacements, antisymmetric-mode vibronic coupling constants, and interstate electronic couplings evaluated for interactions between the four lowest-energy states of the special-pair cation radical: the ground state, the primary hole-transfer state, and states involving these two combined with SHOMO to HOMO transitions. Geometry optimizations are performed for all four states of the dimer while vibrational analyses are obtained for the first two; vibronic coupling constants are extracted from analysis of stolen infrared transition moments using Herzberg-Teller theory. Quantitatively, these results are employed in the subsequent paper in this series to simulate the observed spectra. Qualitatively, these results indicate that: (1) vibronic coupling occurs through a large number of antisymmetric modes of the dimer rather than through a small number of strongly active modes, (2) the role of symmetric vibrational motions of the dimer is only minor, (3) that the active symmetric modes are significant in number and low in frequency, (4) that vibronic coupling between the hole-transfer state and the SHOMO to HOMO state is relatively weak and influences spectra only near resonance, and (5) that the calculated electronic couplings are

  5. Rotating machinery prognostics: State of the art, challenges and opportunities

    NASA Astrophysics Data System (ADS)

    Heng, Aiwina; Zhang, Sheng; Tan, Andy C. C.; Mathew, Joseph

    2009-04-01

    Machinery prognosis is the forecast of the remaining operational life, future condition, or probability of reliable operation of an equipment based on the acquired condition monitoring data. This approach to modern maintenance practice promises to reduce downtime, spares inventory, maintenance costs, and safety hazards. Given the significance of prognostics capabilities and the maturity of condition monitoring technology, there have been an increasing number of publications on rotating machinery prognostics in the past few years. These publications covered a wide spectrum of prognostics techniques. This review article first synthesises and places these individual pieces of information in context, while identifying their merits and weaknesses. It then discusses the identified challenges, and in doing so, alerts researchers to opportunities for conducting advanced research in the field. Current methods for predicting rotating machinery failures are summarised and classified as conventional reliability models, condition-based prognostics models and models integrating reliability and prognostics. Areas in need of development or improvement include the integration of condition monitoring and reliability, utilisation of incomplete trending data, consideration of effects from maintenance actions and variable operating conditions, derivation of the non-linear relationship between measured data and actual asset health, consideration of failure interactions, practicability of requirements and assumptions, as well as development of performance evaluation frameworks.

  6. Effects of rotational states on the c/a ratio in solid hydrogens

    DOE PAGES

    Strzhemechny, Mikhail A.; Hemley, Russell J.

    2015-04-08

    We propose an approach to the problem of lattice distortions at low temperatures and ambient pressure in the solid hydrogens in their rotational ground states that explicitly accounts for the molecular nature of the constituent particles. The model is based on the idea that the second-order rotation-related correction to the ground-state energy depends on the lattice parameters. The calculated ground-state rotation-related contributions, δgs = c/a–(8/3)1/2, are negative for all species, amounting to about –1.5×10–5 for H2 and D2, whereas for HD this contribution is about –0.6×10–3, which is roughly 50 times larger. This substantial difference stems from the fact thatmore » the rotational dynamics in the homonuclear solids and in HD differ appreciably. Furthermore, the approach can be generalized to high pressures.« less

  7. The Millimeter-Wave Spectrum of Methacrolein. Torsion-Rotation Effects in the Excited States

    NASA Astrophysics Data System (ADS)

    Zakharenko, Olena; Motiyenko, R. A.; Aviles Moreno, Juan-Ramon; Huet, T. R.

    2015-06-01

    Last year we reported the analysis of the rotational spectrum of s-trans conformer of methacrolein CH2=C(CH3)CHO in the ground vibrational state. In this talk we report the study of its low lying excited vibrational states. The study is based on room-temperature absorption spectra of methacrolein recorded in the frequency range 150 - 465 GHz using the spectrometer in Lille. The new results include assignment of the first excited torsional state (131 cm-1), and the joint analysis of the vt = 0 and vt = 1 states, that allowed us to improve the model in the frame of Rho-Axis-Method (RAM) Hamiltonian and to remove some strong correlations between parameters. Also we assigned the first excited vibrational state of the skeletal torsion mode (170 cm-1). The inverse sequence of A and E tunneling substates as well as anomalous A-E splittings observed for the rotational lines of vsk = 1 state clearly indicate a coupling between methyl torsion and skeletal torsion. However we were able to fit within experimental accuracy the rotational lines of vsk = 1 state using the RAM Hamiltonian. Because of the inversion of the A and E tunneling substates the rotational lines of the vsk = 1 states were assumed to belong to a virtual first excited torsional state. Finally, we assigned several low-Ka rotational transitions of the excited vibrational states above 200 cm-1 but their analysis is complicated by different rotation-vibration interactions. In particular there is an evidence of the Fermi-type resonance between the second excited torsional state and the first excited state of the in-plane skeletal bending mode (265 cm-1). Support from the French Laboratoire d'Excellence CaPPA (Chemical and Physical Properties of the Atmosphere) through contract ANR-10-LABX-0005 of the Programme d'Investissements d'Avenir is acknowledged. Zakharenko O. et al., 69th ISMS, 2014, TI01

  8. Periodicity Signatures of Lightcurves of Active Comets in Non-Principal-Axis Rotational States

    NASA Astrophysics Data System (ADS)

    Samarasinha, Nalin H.; Mueller, Beatrice E. A.; Barrera, Jose G.

    2016-10-01

    There are two comets (1P/Halley, 103P/Hartley 2) that are unambiguously in non-principal-axis (NPA) rotational states in addition to a few more comets that are candidates for NPA rotation. Considering this fact, and the ambiguities associated with how to accurately interpret the periodicity signatures seen in lightcurves of active comets, we have started an investigation to identify and characterize the periodicity signatures present in simulated lightcurves of active comets. We carried out aperture photometry of simulated cometary comae to generate model lightcurves and analyzed them with Fourier techniques to identify their periodicity signatures. These signatures were then compared with the input component periods of the respective NPA rotational states facilitating the identification of how these periodicity signatures are related to different component periods of the NPA rotation. Ultimately, we also expect this study to shed light on why only a small fraction of periodic comets is in NPA rotational states, whereas theory indicates a large fraction of them should be in NPA states (e.g., Jewitt 1999, EMP, 79, 35). We explore the parameter space with respect to different rotational states, different orientations for the total rotational angular momentum vector, and different locations on the nucleus for the source region(s). As for special cases, we also investigate potential NPA rotational states representative of comet 103P/Hartley2, the cometary target of the EPOXI mission. The initial results from our investigation will be presented at the meeting. The NASA DDAP Program supports this work through grant NNX15AL66G.

  9. Rotational bands and isomeric states in 175Lu

    SciTech Connect

    Garrett, P E; Archer, D E; Becker, J A; Bernstein, L A; Hauschild, K; Henry, E A; McNabb, D P; Stoyer, M A; Younes, W; Johns, G D; Nelson, R O; Wilburn, W S

    2003-10-15

    Rotational bands in {sup 175}Lu have been extended through investigation with the (n,n{prime}{gamma}) reaction. Spallation neutrons bombarded Lu samples, and the resulting {gamma} rays were detected in a large-scale Compton-suppressed Ge detector array. Prompt- and delayed-{gamma}{gamma} coincidences have been used to extend most of the existing known bands, and to tentatively assign a new band, based on the 7/2{sup -}[523] configuration, from its band head to spin 13/2. The 3-quasiparticle K{sup {pi}} = 19/2{sup +} isomer is confirmed and its half life determined to be 984 {+-} 13(stat.) {+-} 30(sys.) {micro}s, in agreement with previous results.

  10. Nuclear structure beyond the neutron drip line. The lowest energy states in 9He via their T=5/2 isobaric analogs in 9Li

    SciTech Connect

    Uberseder, E.; Rogachev, G. V.; Goldberg, V. Z.; Koshchiy, E.; Roeder, B. T.; Alcorta, M.; Chubarian, G.; Davids, B.; Fu, C.; Hooker, J.; Jayatissa, H.; Melconian, D.; Tribble, R. E.

    2016-03-01

    The level structure of the very neutron rich and unbound 9He nucleus has been the subject of significant experimental and theoretical study. Many recent works have claimed that the two lowest energy 9He states exist with spins Jπ=1/2+and Jπ=1/2-and widths on the order of 100–200 keV. These find-ings cannot be reconciled with our contemporary understanding of nuclear structure. Our present work is the first high-resolution study with low statistical uncertainty of the relevant excitation energy range in the 8He+n system, performed via a search for the T =5/2 isobaric analog states in 9Li populated through 8He+p elastic scattering. Moreover, the present data show no indication of any narrow structures. Instead, we find evidence for a broad Jπ=1/2+state in 9He located approximately 3 MeV above the neutron decay threshold.

  11. Rotational Spectrum of 1,1-Difluoroethane: Internal Rotation Analysis and Structure

    NASA Astrophysics Data System (ADS)

    Villamanan, R. M.; Chen, W. D.; Wlodarczak, G.; Demaison, J.; Lesarri, A. G.; Lopez, J. C.; Alonso, J. L.

    1995-05-01

    The rotational spectrum of CH3CHF2 in its ground state was measured up to 653 GHz. Accurate rotational and centrifugal distortion constants were determined. The internal rotation splittings were analyzed using the internal axis method. An ab initio structure has been calculated and a near-equilibrium structure has been estimated using offsets derived empirically. This structure was compared to an experimental r0 structure. The four lowest excited states (including the methyl torsion) have also been assigned.

  12. Rotationally Inelastic Scattering of Quantum-State-Selected ND3 with Ar.

    PubMed

    Tkáč, Ondřej; Saha, Ashim K; Loreau, Jérôme; Parker, David H; van der Avoird, Ad; Orr-Ewing, Andrew J

    2015-06-11

    Rotationally inelastic scattering of ND3 with Ar is studied at mean collision energies of 410 and 310 cm(–1). In the experimental component of the study, ND3 molecules are prepared by supersonic expansion and subsequent hexapole state selection in the ground electronic and vibrational levels and in the jk(±) = 1(1) rotational level. A beam of state-selected ND3 molecules is crossed with a beam of Ar, and scattered ND3 molecules are detected in single final j′k′(±) quantum states using resonance enhanced multiphoton ionization spectroscopy. State-to-state differential cross sections for rotational-level changing collisions are obtained by velocity map imaging. The experimental measurements are compared with close-coupling quantum-mechanical scattering calculations performed using an ab initio potential energy surface. The computed DCSs agree well with the experimental measurements, confirming the high quality of the potential energy surface. The angular distributions are dominated by forward scattering for all measured final rotational and vibrational inversion symmetry states. This outcome is in contrast to our recent results for inelastic scattering of ND3 with He, where we observed significant amount of sideways and backward scattering for some final rotational levels of ND3. The differences between He and Ar collision partners are explained by differences in the potential energy surfaces that govern the scattering dynamics.

  13. State-to-state rotational phase coherence effect on the vibration-rotation band shape - An accurate quantum calculation for CO-He

    NASA Technical Reports Server (NTRS)

    Boissoles, J.; Boulet, C.; Robert, D.; Green, S.

    1989-01-01

    Accurate coupled state calculations of line coupling are performed for infrared lines of carbon monoxide perturbed by helium. Such calculations lead to both real and imaginary line couplings. For the first time, the effect of this imaginary line couplings, connected with state-to-state rotational phase coherences, on infrared band shape, is analyzed. An extension of detailed balance principle to the complex plane is suggested from the present computed off-diagonal cross sections. This allows us to understand the physical mechanism underlying the weak effect of phase coherences on CO-He infrared band shape.

  14. Collisional metastability of high rotational states of CN(X 2Σ +, ? = 0)

    NASA Astrophysics Data System (ADS)

    Hay, S.; Shokoohi, F.; Callister, S.; Wittig, C.

    1985-07-01

    CN(X 2Σ +, v'' = 0) high rotational states relax slowly via 300 K collisions with Ar and Kr. Relaxation decreases with increasing rotation, and the partially relaxed distributions are bimodal, with low N'' thermalized (300 K), and N'' = 80 unrelaxed after 1000 collisions. Relaxation by N 2, CO, and Xe is similar to Ar and Kr, but more efficient. He and NO remove many quanta in a single collision.

  15. The infrared rotation-vibration spectrum of dicyanoacetylene: The ground and v9 = 1 state rotational constants

    NASA Astrophysics Data System (ADS)

    Winther, F.; Schönhoff, M.; LePrince, R.; Guarnieri, A.; Bruget, D. N.; McNaughton, D.

    1992-03-01

    The bands ν5, ν6 + ν8, ν7 + ν8, ν6 + ν9, and ν8 of NCCCCN have been investigated in the gas phase with a resolution of 0.003 cm -1. The ground state rotational constants B0 = 0.04458699(10) cm -1 and D0 = 1.049(4) × 10 -9 cm -1 have been determined, together with the constants and the vibrational frequencies for the above bands. Several hot bands from the v9 = 1 state were analyzed to give B9 = 0.04468316(18) cm -1, D9 = 1.117(5) × 10 -9 cm -1, q9 = 3.85(2) × 10 -5 cm -1, and q9 J = 2.4(7) × 10 -11 cm -1. The bond lengths of NCCCCN correspond very closely to those of HCCCCCN.

  16. Rotation vibration energy level clustering in the XB1 ground electronic state of PH2

    NASA Astrophysics Data System (ADS)

    Yurchenko, S. N.; Thiel, W.; Jensen, Per; Bunker, P. R.

    2006-10-01

    We use previously determined potential energy surfaces for the Renner-coupled XB1 and AA1 electronic states of the phosphino (PH 2) free radical in a calculation of the energies and wavefunctions of highly excited rotational and vibrational energy levels of the X˜ state. We show how spin-orbit coupling, the Renner effect, rotational excitation, and vibrational excitation affect the clustered energy level patterns that occur. We consider both 4-fold rotational energy level clustering caused by centrifugal distortion, and vibrational energy level pairing caused by local mode behaviour. We also calculate ab initio dipole moment surfaces for the X˜ and A˜ states, and the X˜-A˜ transition moment surface, in order to obtain spectral intensities.

  17. Microwave lens effect for the J = 0 rotational state of CH3CN

    NASA Astrophysics Data System (ADS)

    Spieler, Steffen; Zhong, Wei; Djuricanin, Pavle; Nourbakhsh, Omid; Gerhardt, Ilja; Enomoto, Katsunari; Stienkemeier, Frank; Momose, Takamasa

    2013-07-01

    We demonstrate the manipulation of the translational motion of a polar molecule in its J = 0 rotational ground state by the microwave (MW) dipole force combined with a counter-rotating nozzle. A cold molecular beam of CH3CN seeded in Kr with a longitudinal velocity of about 100 m s-1 was created by a pulsed counter-rotating nozzle. The cold beam was then introduced into a cylindrical MW cavity, in which a standing wave, TM01p mode MW field, nearly resonant to the |J, K> = |1, 0> ← |0, 0> rotational transition of CH3CN was created. By choosing an appropriate MW frequency, we successfully observed focusing and deflection of the cold beam of CH3CN due to the lens effect of the MW standing wave. The present result indicates that the combination of a counter-rotating nozzle and an MW cavity will be a versatile method for making cold and ultracold ensembles of various polar molecules in their rotational ground state.

  18. Effect of the equation of state on the maximum mass of differentially rotating neutron stars

    NASA Astrophysics Data System (ADS)

    Studzińska, A. M.; Kucaba, M.; Gondek-Rosińska, D.; Villain, L.; Ansorg, M.

    2016-12-01

    Knowing the value of the maximum mass of a differentially rotating relativistic star is a key step towards the understanding of the signals to be expected from the merger of binary neutron stars, one of the most awaited alternative sources of gravitational waves after binary black holes. In this paper, we study the effects of differential rotation and of the equation of state on the maximum mass of rotating neutron stars modelled as relativistic polytropes with various adiabatic indices. Calculations are performed using a highly accurate numerical code, based on a multidomain spectral method. We thoroughly explore the parameter space and determine how the maximum mass depends on the stiffness, on the degree of differential rotation and on the maximal density, taking into account all the types of solutions that were proven to exist in a preceding paper. The highest increase with respect to the maximum mass for non-rotating stars with the same equation of state is reached for a moderate stiffness. With differential rotation, the maximum mass can even be 3-4 times higher than it is for static stars. This result may have important consequences for the gravitational wave signal from coalescing neutron star binaries or for some supernovae events.

  19. Using a Spreadsheet to Solve the Schro¨dinger Equations for the Energies of the Ground Electronic State and the Two Lowest Excited States of H[subscript2

    ERIC Educational Resources Information Center

    Ge, Yingbin; Rittenhouse, Robert C.; Buchanan, Jacob C.; Livingston, Benjamin

    2014-01-01

    We have designed an exercise suitable for a lab or project in an undergraduate physical chemistry course that creates a Microsoft Excel spreadsheet to calculate the energy of the S[subscript 0] ground electronic state and the S[subscript 1] and T[subscript 1] excited states of H[subscript 2]. The spreadsheet calculations circumvent the…

  20. Pure quantum states of a neutrino with rotating spin in dense magnetized matter

    NASA Astrophysics Data System (ADS)

    Arbuzova, E. V.; Lobanov, A. E.; Murchikova, E. M.

    2010-02-01

    The problem of neutrino spin rotation in dense matter and in strong electromagnetic fields is solved in accordance with the basic principles of quantum mechanics. We obtain a complete system of wave functions for a massive Dirac neutrino with an anomalous magnetic moment which are the eigenfunctions of the kinetic momentum operator and have the form of nonspreading wave packets. These wave functions enable one to consider the states of neutrino with rotating spin as pure quantum states and can be used for calculating probabilities of various processes with the neutrino in the framework of the Furry picture.

  1. Simultaneous Evaluation of Multiple Rotationally Excited States of Floppy Molecules Using Diffusion Monte Carlo

    NASA Astrophysics Data System (ADS)

    McCoy, Anne B.; Ford, Jason E.; Marlett, Melanie L.; Petit, Andrew S.

    2014-06-01

    In this work, an extension to diffusion Monte Carlo (DMC) is proposed, allowing for the simultaneous calculation of the energy and wave function of multiple rotationally excited states of floppy molecules. The total wave function is expanded into a set of Dirac δ-functions called walkers, while the rotational portion of the wave function is expanded in a symmetric top basis set. Each walker is given a rotational state vector containing coefficients for all states of interest. The positions of the atoms and the coefficients in the state vector evolve according to the split operator approximation of the quantum propagator. The method was benchmarked by comparing calculated rotation-vibration energies for H_3^+, H_2D^+, and H_3O^+ to experimental values. For low to moderate values of J, the resulting energies are within the statistical uncertainty of the calculation. Rotation-vibration coupling is captured through flexibility introduced in the form of the vibrational wave function. This coupling is found to increase with increasing J-values. Based on the success achieved through these systems, the method was applied to CH_5^+ and its deuterated isotopologues for v = 0, J ≥ 10. Based on these calculations, the energy level structure of CH_5^+ is found to resemble that for a of a spherical top, and excitations up to J = 10 displayed insignificant rotation-vibration coupling. Extensions of this approach that explicitly account for vibrations will also be discussed. ` A. S. Petit, J. E. Ford and A. B. McCoy, J. Phys. Chem. A, in press, K. D. Jordan Festschrift, DOI: 10.1021/jp408821a

  2. Direct measurements of rotation-specific, state-to-state vibrational energy transfer in highly vibrationally excited acetylene

    NASA Astrophysics Data System (ADS)

    Tobiason, J. D.; Utz, A. L.; Crim, F. F.

    1994-07-01

    Vibrational overtone excitation followed by laser-induced fluorescence detection allows the direct measurement of rotationally resolved vibrational energy transfer rates in highly vibrationally excited acetylene molecules. We detect transfer from the initial, even rotational states Ji=0-22 of 3ν3 (ν˜0=9640 cm-1) to the nearly isoenergetic final state Jf=4 of ν1+ν2+ν3+2ν4, l=0 (ν˜0=9668 cm-1). For these pathways, we observe changes in energy of up to ‖ΔE‖=530 cm-1 (≊2.5 kT) and in angular momentum quantum number of up to ‖ΔJ‖=18 in a single collision, and we measure state-to-state rate constants of about 0.1 μs-1Torr-1 (160 collisions). Measurements under single collision conditions ensure that the vibrational relaxation is free of any rotational equilibration. By applying detailed balance and summing the resulting reverse rate constants, we obtain a total rate constant of 1.3 μs-1Torr-1 (13 collisions) for transfer from ν1+ν2+ν3+2ν4, l=0, Jf=4 to all final rotational states in 3ν3. The energy transfer rate between two specific rovibrational states decreases exponentially with increasing energy difference. The vibrational relaxation does not have a strong angular momentum dependence in general, but transfer from the initial rotational states 3ν3, J=16, and J=20 is anomalously fast. The Fermi resonance of 3ν3 and ν1+ν2+ν3+2ν4, l=0 appears to enhance collisional transfer between the pair by a factor of 10 or more over that for uncoupled levels, and the anomalously fast transfer from initial states 3ν3, J=16 and 20 is probably due to their relatively strong, rotation-specific intramolecular coupling with other nearby, unobserved vibrational states.

  3. Adsorbate-induced absorption redshift in an organic-inorganic cluster conjugate: Electronic effects of surfactants and organic adsorbates on the lowest excited states of a methanethiol-CdSe conjugate

    NASA Astrophysics Data System (ADS)

    Liu, Christopher; Chung, Sang-Yoon; Lee, Sungyul; Weiss, Shimon; Neuhauser, Daniel

    2009-11-01

    Bioconjugated CdSe quantum dots are promising reagents for bioimaging applications. Experimentally, the binding of a short peptide has been found to redshift the optical absorption of nanoclusters [J. Tsay et al., J. Phys. Chem. B 109, 1669 (2005)]. This study examines this issue by performing density functional theory (DFT) and time-dependent-DFT calculations to study the ground state and low-lying excited states of (CdSe)6[SCH3]-, a transition metal complex built by binding methanethiolate to a CdSe molecular cluster. Natural bond orbital results show that the redshift is caused by ligand-inorganic cluster orbital interaction. The highest occupied molecular orbital (HOMO) of (CdSe)6 is dominated by selenium 4p orbitals; in contrast, the HOMO of (CdSe)6[SCH3]- is dominated by sulfur 3p orbitals. This difference shows that [SCH3]- binding effectively introduces filled sulfur orbitals above the selenium 4p orbitals of (CdSe)6. The resulting smaller HOMO-LUMO gap of (CdSe)6[SCH3]- indeed leads to redshifts in its excitation energies compared to (CdSe)6. In contrast, binding of multiple NH3 destabilizes cadmium 5p orbitals, which contribute significantly to the lowest unoccupied molecular orbital (LUMO) of (CdSe)6, while leaving the selenium 4p orbitals near the HOMO relatively unaffected. This has the effect of widening the HOMO-LUMO gap of (CdSe)6ṡ6NH3 compared to (CdSe)6. As expected, the excitation energies of the passivated (CdSe)6ṡ6NH3 are also blueshifted compared to (CdSe)6. As far as NH3 is a faithful representation of a surfactant, the results clearly illustrate the differences between the electronic effects of an alkylthiolate versus those of surfactant molecules. Surface passivation of (CdSe)6[SCH3]- is then simulated by coating it with multiple NH3 molecules. The results suggest that the [SCH3]- adsorption induces a redshift in the excitation energies in a surfactant environment.

  4. Adsorbate-induced absorption redshift in an organic-inorganic cluster conjugate: Electronic effects of surfactants and organic adsorbates on the lowest excited states of a methanethiol-CdSe conjugate.

    PubMed

    Liu, Christopher; Chung, Sang-Yoon; Lee, Sungyul; Weiss, Shimon; Neuhauser, Daniel

    2009-11-07

    Bioconjugated CdSe quantum dots are promising reagents for bioimaging applications. Experimentally, the binding of a short peptide has been found to redshift the optical absorption of nanoclusters [J. Tsay et al., J. Phys. Chem. B 109, 1669 (2005)]. This study examines this issue by performing density functional theory (DFT) and time-dependent-DFT calculations to study the ground state and low-lying excited states of (CdSe)(6)[SCH(3)](-), a transition metal complex built by binding methanethiolate to a CdSe molecular cluster. Natural bond orbital results show that the redshift is caused by ligand-inorganic cluster orbital interaction. The highest occupied molecular orbital (HOMO) of (CdSe)(6) is dominated by selenium 4p orbitals; in contrast, the HOMO of (CdSe)(6)[SCH(3)](-) is dominated by sulfur 3p orbitals. This difference shows that [SCH(3)](-) binding effectively introduces filled sulfur orbitals above the selenium 4p orbitals of (CdSe)(6). The resulting smaller HOMO-LUMO gap of (CdSe)(6)[SCH(3)](-) indeed leads to redshifts in its excitation energies compared to (CdSe)(6). In contrast, binding of multiple NH(3) destabilizes cadmium 5p orbitals, which contribute significantly to the lowest unoccupied molecular orbital (LUMO) of (CdSe)(6), while leaving the selenium 4p orbitals near the HOMO relatively unaffected. This has the effect of widening the HOMO-LUMO gap of (CdSe)(6)6NH(3) compared to (CdSe)(6). As expected, the excitation energies of the passivated (CdSe)(6)6NH(3) are also blueshifted compared to (CdSe)(6). As far as NH(3) is a faithful representation of a surfactant, the results clearly illustrate the differences between the electronic effects of an alkylthiolate versus those of surfactant molecules. Surface passivation of (CdSe)(6)[SCH(3)](-) is then simulated by coating it with multiple NH(3) molecules. The results suggest that the [SCH(3)](-) adsorption induces a redshift in the excitation energies in a surfactant environment.

  5. Calcific tendinitis of the rotator cuff: state of the art in diagnosis and treatment.

    PubMed

    Merolla, Giovanni; Singh, Sanjay; Paladini, Paolo; Porcellini, Giuseppe

    2016-03-01

    Calcific tendinitis is a painful shoulder disorder characterised by either single or multiple deposits in the rotator cuff tendon. Although the disease subsides spontaneously in most cases, a subpopulation of patients continue to complain of pain and shoulder dysfunction and the deposits do not show any signs of resolution. Although several treatment options have been proposed, clinical results are controversial and often the indication for a given therapy remains a matter of clinician choice. Herein, we report on the current state of the art in the pathogenesis, diagnosis and treatment of calcific tendinitis of the rotator cuff.

  6. Diffraction pattern by rotated conical tracks in solid state nuclear track detectors

    NASA Astrophysics Data System (ADS)

    Stevanovic, N.; Markovic, V. M.

    2016-06-01

    The method for determination of diffraction pattern for irregular 3D objects with application on rotated conical tracks in solid state nuclear track detector (SSNTD) wasdescribed in this paper. The model can be applied for different types of the diffraction (Fresnel, Fraunhofer) and arbitrary shapes of the obstacle. By applying the developed model on conical tracks it was fond that diffraction pattern strongly depends from radius, length and rotation angle of the conical tracks. These dependences were investigated in this paper and results can be applied for determination of inner tracks structure via diffraction pattern.

  7. Jet-cooled laser-induced fluorescence spectroscopy of cyclohexoxy: rotational and fine structure of molecules in nearly degenerate electronic States.

    PubMed

    Liu, Jinjun; Miller, Terry A

    2014-12-26

    The rotational structure of the previously observed B̃(2)A' ← X̃(2)A″ and B̃(2)A' ← Ã(2)A' laser-induced fluorescence spectra of jet-cooled cyclohexoxy radical (c-C6H11O) [ Zu, L.; Liu, J.; Tarczay, G.; Dupré, P; Miller, T. A. Jet-cooled laser spectroscopy of the cyclohexoxy radical. J. Chem. Phys. 2004 , 120 , 10579 ] has been analyzed and simulated using a spectroscopic model that includes the coupling between the nearly degenerate X̃ and à states separated by ΔE. The rotational and fine structure of these two states is reproduced by a 2-fold model using one set of molecular constants including rotational constants, spin-rotation constants (ε's), the Coriolis constant (Aζt), the quenched spin-orbit constant (aζed), and the vibronic energy separation between the two states (ΔE0). The energy level structure of both states can also be reproduced using an isolated-state asymmetric top model with rotational constants and effective spin-rotation constants (ε's) and without involving Coriolis and spin-orbit constants. However, the spin-orbit interaction introduces transitions that have no intensity using the isolated-state model but appear in the observed spectra. The line intensities are well simulated using the 2-fold model with an out-of-plane (b-) transition dipole moment for the B̃ ← X̃ transitions and in-plane (a and c) transition dipole moment for the B̃ ← à transitions, requiring the symmetry for the X̃ (Ã) state to be A″ (A'), which is consistent with a previous determination and opposite to that of isopropoxy, the smallest secondary alkoxy radical. The experimentally determined Ã-X̃ separation and the energy level ordering of these two states with different (A' and A″) symmetries are consistent with quantum chemical calculations. The 2-fold model also enables the independent determination of the two contributions to the Ã-X̃ separation: the relativistic spin-orbit interaction (magnetic effect) and the nonrelativistic

  8. Simple solutions of fireball hydrodynamics for rotating and expanding triaxial ellipsoids and final state observables

    NASA Astrophysics Data System (ADS)

    Nagy, M. I.; Csörgő, T.

    2016-12-01

    We present a class of analytic solutions of nonrelativistic fireball hydrodynamics for a fairly general class of equation of state. The presented solution describes the expansion of a triaxial ellipsoid that rotates around one of its principal axes. We calculate the hadronic final state observables such as single-particle spectra, directed, elliptic, and third flows, as well as two-particle Bose-Einstein (also named HBT) correlations and corresponding radius parameters, utilizing simple analytic formulas. The final tilt angle of the fireball, an important observable quantity, is shown to be not independent of its exact definition: one gets different tilt angles from the geometrical anisotropies, from the single-particle spectra, and from HBT measurements. Taken together, the tilt angle in the momentum space and in the relative momentum or HBT variable may be sufficient for the determination of the magnitude of the rotation of the fireball. We argue that observing this rotation and its dependence on collision energy could characterize the softest point of the equation of state. Thus determining the rotation may be a powerful tool for the experimental search for the critical point in the phase diagram of strongly interacting matter.

  9. Rotational spectrum of the AgS radical in the X2Πi state

    NASA Astrophysics Data System (ADS)

    Okabayashi, Toshiaki; Oya, Atsushi; Yamamoto, Takuya; Mizuguchi, Den-ichiro; Tanimoto, Mitsutoshi

    2016-11-01

    The rotational spectrum of the AgS radical in the X2Πi state was observed using a source-modulation microwave spectrometer. This radical was generated in a free-space cell by a DC glow discharge under Ar-diluted H2S. Silver atoms were supplied by sputtering from silver sheets placed on the inner surface of the stainless steel cathode. Rotational transitions from J = 7.5 - 6.5 to 39.5 - 38.5 were measured in the 58-310 GHz region. Rotational, centrifugal distortion, and several fine- and hyperfine-structure constants were determined by least-squares analysis. Other spectroscopic parameters such as the dissociation energy, vibrational wavenumber, and equilibrium bond length were also derived from the determined molecular constants. In addition, some electronic properties were estimated from the fine- and hyperfine-structure constants.

  10. Hindered and modulated rotational states and spectra of adsorbed diatomic molecules

    SciTech Connect

    Shih, Y.T.; Chuu, D.S.; Mei, W.N.

    1996-10-01

    Both vertical and horizontal adsorption configurations of a diatomic molecule were modeled as the rigid rotor with which the spatial motion was confined by a finite conical well. In addition to the polar hindering potential, a sinusoidal azimuthal modulation, which bears the local symmetry of the adsorption site, was incorporated. Eigenfunctions for different models were expressed analytically in terms of the hypergeometric functions, and eigenvalues were solved numerically. We found that the rotational energy levels exhibit oscillatory behavior when plotted as functions of the hindrance angle. This particular phenomenon was interpreted as the occurrence of resonance transmission of the rotor wave function at certain hindrance condition. We also found that the rotational levels were grouped into bands when the azimuthal modulation strength was increased. The solutions were used to calculate the rotational-state distribution of desorbed molecules, and agreement with the previous experiment was obtained. {copyright} {ital 1996 The American Physical Society.}

  11. A novel experiment using rotating magnetic fields to study the pumping spin states in molecular magnets

    NASA Astrophysics Data System (ADS)

    Hernandez-Minguez, Alberto; Macia, Ferran; Hernandez, Joan Manel; Carbonell, Carla; Amigó, Roger; Tejada, Javier

    2008-03-01

    We report here a new experimental technique to monitor spin population dynamics in molecular magnets. This deals with a huge rotating magnetic field initially applied along the easy magnetization direction, z--axis, that rotates with components parallel and perpendicular to the z axis. This technique allows us to probe spin relaxation on reasonably fast time scales detecting the inversion of the whole spin states. The population of spin levels depends on the frequency of the rotating magnetic field. This very new technique could help to carry out new experiments in a number of different fields, broadening substantially the scope of their use until now. A Hern'andez-M'inguez et al., Appl. Phys. Lett. 91, 202502 (2007)

  12. Coulomb excitation of ground band rotational states in /sup 249/Bk

    SciTech Connect

    Bemis, C.E. Jr.; McGowan, F.K.; Ford, J.L.C. Jr.; Milner, W.T.; Robinson, R.L.; Stelson, P.H.

    1982-03-01

    Coulomb-excitation probabilities for the first few members of the 7/2/sup +/(633up-arrow) ground-state rotational band in /sup 249/Bk have been determined with 17.06-MeV /sup 4/He ions. These previously know excited states include the 9/2/sup +/ (41.8-keV), 11/2/sup +/ (93.7-keV), and 13/2/sup +/ (155.8-keV) members of the 7/2/sup +/(633up-arrow) band. Within experimental uncertainties, the Coulomb-excitation probabilities for these rotational states are reproduced by calculated values when only E2 excitations are considered with an intrinsic quadrupole moment, Q/sub 20/, of 12.70 +- 0.24 eb in the rigid rotor limit. The deduced ground-state spectroscopic quadrupole moment is 5.93 +- 0.11 eb. Intraband M1 transition rates have been deduced by combining the Q/sub 20/ result with other experimental data. Within the rotational model, a ground-state magnetic moment of +3.45 +- 0.10 ..mu../sub N/ is indicated.

  13. Infrared spectroscopy of molecular ions in selected rotational and spin-orbit states

    NASA Astrophysics Data System (ADS)

    Jacovella, U.; Agner, J. A.; Schmutz, H.; Deiglmayr, J.; Merkt, F.

    2016-07-01

    First results are presented obtained with an experimental setup developed to record IR spectra of rotationally state-selected ions. The method we use is a state-selective version of a method developed by Schlemmer et al. [Int. J. Mass Spectrom. 185, 589 (1999); J. Chem. Phys. 117, 2068 (2002)] to record IR spectra of ions. Ions are produced in specific rotational levels using mass-analyzed-threshold-ionization spectroscopy. The state-selected ions generated by pulsed-field ionization of Rydberg states of high principal quantum number (n ≈ 200) are extracted toward an octupole ion guide containing a neutral target gas. Prior to entering the octupole, the ions are excited by an IR laser. The target gas is chosen so that only excited ions react to form product ions. These product ions are detected mass selectively as a function of the IR laser wavenumber. To illustrate this method, we present IR spectra of C 2 H2 + in selected rotational levels of the 2Πu,3/2 and 2Πu,1/2 spin-orbit components of the vibronic ground state.

  14. Semiclassical description of quantum rotator in terms of SU(2) coherent states

    NASA Astrophysics Data System (ADS)

    Gitman, D. M.; Petrusevich, D. A.; Shelepin, A. L.

    2013-10-01

    We introduce coordinates of the rigid body (rotator) using mutual positions between body-fixed and space-fixed reference frames. Wave functions that depend on such coordinates can be treated as scalar functions of the group SU(2). Irreducible representations of the group SU(2) × SU(2) in the space of such functions describe their possible transformations under independent rotations of the both reference frames. We construct sets of the corresponding group SU(2) × SU(2) Perelomov coherent states (CS) with a fixed angular momentum j of the rotator as special orbits of the latter group. Minimization of different uncertainty relations is discussed. The classical limit corresponds to the limit j → ∞. Considering Hamiltonians of rotators with different characteristics, we study the time evolution of the constructed CS. In some cases, the CS time evolution is completely or partially reduced to their parameter time evolution. If these parameters are chosen as Euler angles, then they obey the Euler equations in the classical limit. Quantum corrections to the motion of the quantum rotator can be found from exact equations on the CS parameters.

  15. ROTATION STATE OF COMET 103P/HARTLEY 2 FROM RADIO SPECTROSCOPY AT 1 mm

    SciTech Connect

    Drahus, Michal; Jewitt, David; Guilbert-Lepoutre, Aurelie; Waniak, Waclaw; Hoge, James; Lis, Dariusz C.; Yoshida, Hiroshige; Peng, Ruisheng; Sievers, Albrecht

    2011-06-10

    The nuclei of active comets emit molecules anisotropically from discrete vents. As the nucleus rotates, we expect to observe periodic variability in the molecular emission line profiles, which can be studied through millimeter/submillimeter spectroscopy. Using this technique we investigated the HCN atmosphere of comet 103P/Hartley 2, the target of NASA's EPOXI mission, which had an exceptionally favorable apparition in late 2010. We detected short-term evolution of the spectral line profile, which was stimulated by the nucleus rotation, and which provides evidence for rapid deceleration and excitation of the rotation state. The measured rate of change in the rotation period is +1.00 {+-} 0.15 minutes day{sup -1} and the period itself is 18.32 {+-} 0.03 hr, both applicable at the epoch of the EPOXI encounter. Surprisingly, the spin-down efficiency is lower by two orders of magnitude than the measurement in comet 9P/Tempel 1 and the best theoretical prediction. This secures rotational stability of the comet's nucleus during the next few returns, although we anticipate a catastrophic disruption from spin-up as its ultimate fate.

  16. Short rotation woody crops: Using agroforestry technology for energy in the United States

    SciTech Connect

    Wright, L L; Ranney, J W

    1991-01-01

    Agroforestry in the United States is being primarily defined as the process of using trees in agricultural systems for conservation purposes and multiple products. The type of agroforestry most commonly practiced in many parts of the world, that is the planting of tree crops in combination with food crops or pasture, is the type least commonly practiced in the United States. One type of agroforestry technique, which is beginning now and anticipated to expand to several million acres in the United States, is the planting of short-rotation woody crops (SRWCs) primarily to provide fiber and fuel. Research on SRWC's and environmental concerns are described.

  17. Short rotation woody crops: Using agroforestry technology for energy in the United States

    SciTech Connect

    Wright, L.L.; Ranney, J.W.

    1991-12-31

    Agroforestry in the United States is being primarily defined as the process of using trees in agricultural systems for conservation purposes and multiple products. The type of agroforestry most commonly practiced in many parts of the world, that is the planting of tree crops in combination with food crops or pasture, is the type least commonly practiced in the United States. One type of agroforestry technique, which is beginning now and anticipated to expand to several million acres in the United States, is the planting of short-rotation woody crops (SRWCs) primarily to provide fiber and fuel. Research on SRWC`s and environmental concerns are described.

  18. Rotational State Microwave Mixing for Laser Cooling of Complex Diatomic Molecules

    NASA Astrophysics Data System (ADS)

    Yeo, Mark; Hummon, Matthew T.; Collopy, Alejandra L.; Yan, Bo; Hemmerling, Boerge; Chae, Eunmi; Doyle, John M.; Ye, Jun

    2015-06-01

    We demonstrate the mixing of rotational states in the ground electronic state using microwave radiation to enhance optical cycling in the molecule yttrium (II) monoxide (YO). This mixing technique is used in conjunction with a frequency modulated and chirped continuous wave laser to slow longitudinally a cryogenic buffer-gas beam of YO. We generate a flux of YO below 10 m /s , directly loadable into a three-dimensional magneto-optical trap. This technique opens the door for laser cooling of diatomic molecules with more complex loss channels due to intermediate states.

  19. Infrared Spectroscopy of Ions in Selected Rotational and Spin-Orbit States

    NASA Astrophysics Data System (ADS)

    Jacovella, Ugo; Agner, Josef A.; Schmutz, Hansjürg; Merkt, Frederic

    2016-06-01

    First results are presented obtained using an experimental setup developed to record IR spectra of rotationally state-selected ions. The method we use is a state-selective version of a method developed by Schlemmer et al. to record IR spectra of ions. Ions are produced in specific rotational levels using mass-analysed threshold ionisation (MATI) spectroscopy combined with single-photon excitation of neutral molecules in supersonic expansions with a vacuum-ultraviolet laser. The ions generated by pulsed-field ionisation of Rydberg states of high principal quantum number (n ≈ 200) are extracted toward an octupole ion guide containing a neutral target gas. Prior to entering the octupole the ions are excited by an IR laser. The target gas is chosen so that only excited ions react to form product ions. These product ions are detected mass selectively as function of the IR laser wavenumber. To illustrate this method, we present IR spectra of C_2H_2^+ in selected rotational levels of the ^2Π3/2 and ^2Π1/2 spin-orbit components of the electronic ground state. Schlemmer et al., J. Chem. Phys. 117, 2068 (2002)

  20. Bergman kernel from the lowest Landau level

    NASA Astrophysics Data System (ADS)

    Klevtsov, S.

    2009-07-01

    We use path integral representation for the density matrix, projected on the lowest Landau level, to generalize the expansion of the Bergman kernel on Kähler manifold to the case of arbitrary magnetic field.

  1. Enhanced optical cycling and slowing of YO through rotational state microwave mixing

    NASA Astrophysics Data System (ADS)

    Yan, Bo; Hummon, Matthew; Yeo, Mark; Collopy, Alejandra; Hemmerling, Boerge; Chae, Eunmi; Anderegg, Loic; Ravi, Aakash; Doyle, John; Ye, Jun

    2015-05-01

    In order to address rotational dark states in the molecule yttrium (II) monoxide (YO) and to enhance optical cycling, we demonstrate the remixing of ground electronic state rotational levels using microwave radiation. This mixing technique, in conjunction with a broadband modulated and frequency chirped laser, is used to decelerate a beam of YO from a cryogenic buffer gas cell. The result is a population of molecules with velocities less than 10 m/s, which are sufficiently slow to be loaded into a magneto-optical trap. With two vibrational repump lasers, the cycling transition is closed to the 10-6 level. Additionally, we present progress towards a three dimensional implementation of a magneto-optical trap for YO. This work was supported in part by the Gordon and Betty Moore Foundation through Grant GBMF3852. We also acknowledge support from ARO, AFOSR (MURI), NIST, and NSF.

  2. Global Properties of Rotating Neutron Stars with QCD Equations of State

    NASA Astrophysics Data System (ADS)

    Gorda, Tyler

    2016-11-01

    We numerically investigate global properties of rotating neutron stars (NSs) using the allowed band of QCD equations of state derived by Kurkela et al. This band is constrained by chiral effective theory at low densities and perturbative QCD at high densities, and is thus, in essence, a controlled constraint from first-principles physics. Previously, this band of equations of state was used to investigate non-rotating NSs only; in this work, we extend these results to any rotation frequency below the mass-shedding limit. We investigate mass–radius curves, allowed mass–frequency regions, radius–frequency curves for a typical 1.4{M}ȯ star, and the values of the moment of inertia of the double pulsar PSR J0737-3039A, a pulsar for which the moment of inertia may be constrained observationally in a few years. We present limits on observational data coming from these constraints, and identify values of observationally relevant parameters that would further constrain the allowed region for the QCD equation of state. We also discuss how much this region would be constrained by a measurement of the moment of inertia of the double pulsar PSR J0737-3039A.

  3. Symmetry Beyond Perturbation Theory: Floppy Molecules and Rotation-Vibration States

    NASA Astrophysics Data System (ADS)

    Schmiedt, Hanno; Schlemmer, Stephan; Jensen, Per

    2015-06-01

    In the customary approach to the theoretical description of the nuclear motion in molecules, the molecule is seen as a near-static structure rotating in space. Vibrational motion causing small structural deformations induces a perturbative treatment of the rotation-vibration interaction, which fails in fluxional molecules, where all vibrational motions are large compared to the linear extension of the molecule. An example is protonated methane (CH_5^+). For this molecule, customary theory fails to simulate reliably even the low-energy spectrum. Within the traditional view of rotation and vibration being near-separable, rotational and vibrational wavefunctions can be symmetry classified separately in the molecular symmetry (MS) group. In the present contribution we discuss a fundamental group theoretical approach to the problem of determining the symmetries of molecular rotation-vibration states. We will show that all MS groups discussed so far are subgroups of the special orthogonal group in three dimensions SO(3) This leads to a group theoretical foundation of the technique of equivalent rotations. The MS group of protonated methane (G240) represents, to the best of our knowledge, the first example of an MS group which is not a subgroup of SO(3) (nor of O(3) nor of SU(2)). Because of this, a separate symmetry classification of vibrational and rotational wavefunctions becomes impossible in this MS group, consistent with the fact that a decoupling of vibrational and rotational motion is impossible. We want to discuss the consequences of this. In conclusion, we show that the prototypical floppy molecule CH_5^+ represents a new class of molecules, where usual group theoretical methods for determining selection rules and spectral assignments fail so that new methods have to be developed. P. Kumar and D. Marx, Physical Chemistry Chemical Physics 8, 573 (2006) Z. Jin, B. J. Braams, and J. M. Bowman, The Journal of Physical Chemistry A 110, 1569 (2006) A. S. Petit, J. E

  4. Symmetry of extremely floppy molecules: Molecular states beyond rotation-vibration separation

    NASA Astrophysics Data System (ADS)

    Schmiedt, Hanno; Schlemmer, Stephan; Jensen, Per

    2015-10-01

    Traditionally, molecules are theoretically described as near-static structures rotating in space. Vibrational motion causing small structural deformations induces a perturbative treatment of the rotation-vibration interaction, which fails in highly fluxional molecules, where all vibrational motions have amplitudes comparable in size to the linear dimensions of the molecule. An example is protonated methane (CH 5+ ) [P. Kumar and D. Marx, Phys. Chem. Chem. Phys. 8, 573 (2006); Z. Jin et al., J. Phys. Chem. A 110, 1569 (2006); and A. S. Petit et al., J. Phys. Chem. A 118, 7206 (2014)]. For these molecules, customary theory fails to simulate reliably even the low-energy spectrum [T. Oka, Science 347, 1313-1314 (2015) and O. Asvany et al., Science 347, 1346-1349 (2015)]. Within the traditional view of rotation and vibration being near-separable, rotational and vibrational wavefunctions can be symmetry classified separately in the molecular symmetry (MS) group [P. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy, NRC Monograph Publishing Program (NRC Research Press, 2006)]. In this article, we discuss a fundamental group theoretical approach to the problem of determining the symmetries of molecular rotation-vibration states. We will show that all MS groups discussed so far are isomorphic to subgroups of the special orthogonal group in three dimensions SO(3). This leads to a group theoretical foundation of the technique of equivalent rotations [H. Longuet-Higgins, Mol. Phys. 6, 445 (1963)]. The group G240 (the MS group of protonated methane) represents, to the best of our knowledge, the first example of a MS group which is not isomorphic to a subgroup of SO(3) (nor of O(3) or of SU(2)). Because of this, a separate symmetry classification of vibrational and rotational wavefunctions becomes impossible in this MS group, consistent with the fact that a decoupling of vibrational and rotational motion is impossible. We discuss here the consequences of this. In

  5. Probabilistic rotational state preparation of a single molecular ion though consecutive partial projection measurements

    NASA Astrophysics Data System (ADS)

    Drewsen, Michael

    2016-05-01

    Fully quantum state prepared molecular ions are of interest for a wide range of research fields, including ultra-cold chemistry, ultra-high resolution spectroscopy for test of fundamental physics, and quantum information science. Cooling of the translational degrees of freedom of trapped molecular ions into the millikelvin range has become routine through Coulomb interactions with simultaneously trapped and Doppler laser-cooled atomic ions, and recently it has even become possible to prepare a single molecular ion in its absolute ground state with respect to its quantized motion in the external trapping potential. With respect to the internal rovibrational degrees of freedom, significant progress towards single quantum state preparation has as well recently been realized by a series of complementary methods. In the talk, a novel method for probabilistic rotational state preparation of polar molecular ions based on consecutive partial projection measurements will be discussed. Results of state preparation of vibrational cold single MgH+ ions in the rotational ground or first excited state with maximum likelihood estimated populations of 0.98 and 0.95, respectively, will be presented.

  6. Toward Rotational State-Selective Photoionization of ThF+ Ions

    NASA Astrophysics Data System (ADS)

    Zhou, Yan; Ng, Kia Boon; Gresh, Dan; Cairncross, William; Grau, Matt; Ni, Yiqi; Cornell, Eric; Ye, Jun

    2016-06-01

    ThF+ has been chosen to replace HfF+ for a second-generation measurement of the electric dipole moment of the electron (eEDM). Compared to the currently running HfF+ eEDM experiment, ThF+ has several advantages: (i) the eEDM-sensitive state (3Δ1) is the ground state, which facilitates a long coherence time [1]; (ii) its effective electric field (35 GV/cm) is 50% larger than that of HfF+, which promises a direct increase of the eEDM sensitivity [2]; and (iii) the ionization energy of neutral ThF is lower than its dissociation energy, which introduces greater flexibility in rotational state-selective photoionization via core-nonpenetrating Rydberg states [3]. In this talk, we first present our strategy of preparing and utilizing core-nonpenetrating Rydberg states for rotational state-selective ionization. Then, we report spectroscopic data of laser-induced fluorescence of neutral ThF, which provides critical information for multi-photon ionization spectroscopy. [1] D. N. Gresh, K. C. Cossel, Y. Zhou, J. Ye, E. A. Cornell, Journal of Molecular Spectroscopy, 319 (2016), 1-9 [2] M. Denis, M. S. Nørby, H. J. A. Jensen, A. S. P. Gomes, M. K. Nayak, S. Knecht, T. Fleig, New Journal of Physics, 17 (2015) 043005. [3] Z. J. Jakubek, R. W. Field, Journal of Molecular Spectroscopy 205 (2001) 197-220.

  7. Design of tailored microwave pulses to create rotational coherent states for an asymmetric-top molecule

    NASA Astrophysics Data System (ADS)

    Ortigoso, Juan

    1998-06-01

    Tailored microwave pulses, to guide asymmetric-top molecules from selected rotational states belonging to the vibronic ground state to generalized angular-momentum coherent states, are designed by using optimal control theory. Characteristics that the molecules have to fulfill in order to achieve the goal with feasible pulses are discussed. Properties of the pulses are discussed as well. The further dephasing among the components of the wave packet which, for the simplest coherent state, is a form of dynamical tunneling, can be locked by exploiting the changes that energy levels and eigenfunctions undergo in the presence of an external static electric field with appropriate intensity. For the special case with M=0, periodic fields are more flexible in avoiding dephasing. This is shown by examining properties of quasienergies and dressed states resulting from the diagonalization of a truncated Floquet matrix.

  8. Coherent libration to coherent rotational dynamics via chimeralike states and clustering in a Josephson junction array

    NASA Astrophysics Data System (ADS)

    Mishra, Arindam; Saha, Suman; Hens, Chittaranjan; Roy, Prodyot K.; Bose, Mridul; Louodop, Patrick; Cerdeira, Hilda A.; Dana, Syamal K.

    2017-01-01

    An array of excitable Josephson junctions under a global mean-field interaction and a common periodic forcing shows the emergence of two important classes of coherent dynamics, librational and rotational motion, in the weaker and stronger coupling limits, respectively, with transitions to chimeralike states and clustered states in the intermediate coupling range. In this numerical study, we use the Kuramoto complex order parameter and introduce two measures, a libration index and a clustering index, to characterize the dynamical regimes and their transitions and locate them in a parameter plane.

  9. Rotational Spectrum of SO_3 and Theoretical Evidence for the Formation of Rotational Energy Level Clusters in its Vibrational Ground State

    NASA Astrophysics Data System (ADS)

    Underwood, Daniel S.; Yurchenko, Sergei N.; Tennyson, Jonathan; Jensen, Per

    2014-06-01

    The structure of the purely rotational spectrum of sulphur trioxide SO_3 is investigated using a new synthetic line list. The list combines line positions from an empirical model with line intensities determined, in the form of Einstein coefficients, from variationally computed ro-vibrational wavefunctions in conjunction with an ab initio dipole moment surface. The empirical model providing the line positions involves an effective, Watsonian-type rotational Hamiltonian with literature parameter values resulting from least-squares fittings to observed transition frequencies. The formation of so-called rotational energy clusters at high rotational excitation are investigated. The SO_3 molecule is planar at equilibrium and exhibits a unique type of rotational-energy clustering associated with unusual stabilization axes perpendicular to the S--O bonds. This behaviour is characterized theoretically in the J range from 100 through 250. The wavefunctions for these cluster states are analysed, and the results are compared to those of a classical analysis in terms of the rotational-energy-surface formalism.

  10. Using Diffusion Monte Carlo to Probe the Rotationally Excited States of H_3^+ and its Isotopologues

    NASA Astrophysics Data System (ADS)

    Wellen, Bethany A.; Petit, Andrew S.; McCoy, Anne B.

    2011-06-01

    H3-ND_n^+ are among the most abundant polyatomic ions in the universe. Moreover, the deuterated isotopologues are thought to play a key role in the astrochemical reactions governing the H/D fractionation of "metallic" species in the interstellar medium. An accurate quantum mechanical treatment of these species, as well as any reactions involving them, requires a methodology capable of capturing their large fluxionality as well as the constraints, due to particle exchange symmetries, on their physically allowed rovibrational states. Diffusion Monte Carlo (DMC) has been shown to be a highly successful technique for treating quantum zero-point effects of very floppy molecules and clusters and our group has recently developed a fixed-node DMC methodology capable of including the effects of rotational excitation. Here, we report the results of DMC calculations of the rotationally excited states of H_3^+ and its isotopologues. In particular, comparison with converged variational calculations involving states with J ≤ 20 provides the most thorough test yet of the range of quantum states over which the assumptions underlying our rotationally excited state DMC methodology can be reliably applied. Finally, the implications of this work on our overall goal of using DMC based methodologies to map out the energetics of the reaction of H3-ND_n^+ with HD will be discussed. T. R. Geballe and T. Oka, Science 312, 1610 (2006) E. Hugo, O. Asvany, and S. Schlemmer, J. Chem. Phys. 130, 164302 (2009) A. S. Petit and A. B. McCoy, J. Phys. Chem. A 113, 12706 (2009)

  11. Steady-State Computation of Constant Rotational Rate Dynamic Stability Derivatives

    NASA Technical Reports Server (NTRS)

    Park, Michael A.; Green, Lawrence L.

    2000-01-01

    Dynamic stability derivatives are essential to predicting the open and closed loop performance, stability, and controllability of aircraft. Computational determination of constant-rate dynamic stability derivatives (derivatives of aircraft forces and moments with respect to constant rotational rates) is currently performed indirectly with finite differencing of multiple time-accurate computational fluid dynamics solutions. Typical time-accurate solutions require excessive amounts of computational time to complete. Formulating Navier-Stokes (N-S) equations in a rotating noninertial reference frame and applying an automatic differentiation tool to the modified code has the potential for directly computing these derivatives with a single, much faster steady-state calculation. The ability to rapidly determine static and dynamic stability derivatives by computational methods can benefit multidisciplinary design methodologies and reduce dependency on wind tunnel measurements. The CFL3D thin-layer N-S computational fluid dynamics code was modified for this study to allow calculations on complex three-dimensional configurations with constant rotation rate components in all three axes. These CFL3D modifications also have direct application to rotorcraft and turbomachinery analyses. The modified CFL3D steady-state calculation is a new capability that showed excellent agreement with results calculated by a similar formulation. The application of automatic differentiation to CFL3D allows the static stability and body-axis rate derivatives to be calculated quickly and exactly.

  12. Terahertz spectroscopy on Faraday and Kerr rotations in a quantum anomalous Hall state

    PubMed Central

    Okada, Ken N.; Takahashi, Youtarou; Mogi, Masataka; Yoshimi, Ryutaro; Tsukazaki, Atsushi; Takahashi, Kei S.; Ogawa, Naoki; Kawasaki, Masashi; Tokura, Yoshinori

    2016-01-01

    Electrodynamic responses from three-dimensional topological insulators are characterized by the universal magnetoelectric term constituent of the Lagrangian formalism. The quantized magnetoelectric coupling, which is generally referred to as topological magnetoelectric effect, has been predicted to induce exotic phenomena including the universal low-energy magneto-optical effects. Here we report the experimental indication of the topological magnetoelectric effect, which is exemplified by magneto-optical Faraday and Kerr rotations in the quantum anomalous Hall states of magnetic topological insulator surfaces by terahertz magneto-optics. The universal relation composed of the observed Faraday and Kerr rotation angles but not of any material parameters (for example, dielectric constant and magnetic susceptibility) well exhibits the trajectory towards the fine structure constant in the quantized limit. PMID:27436710

  13. Terahertz spectroscopy on Faraday and Kerr rotations in a quantum anomalous Hall state.

    PubMed

    Okada, Ken N; Takahashi, Youtarou; Mogi, Masataka; Yoshimi, Ryutaro; Tsukazaki, Atsushi; Takahashi, Kei S; Ogawa, Naoki; Kawasaki, Masashi; Tokura, Yoshinori

    2016-07-20

    Electrodynamic responses from three-dimensional topological insulators are characterized by the universal magnetoelectric term constituent of the Lagrangian formalism. The quantized magnetoelectric coupling, which is generally referred to as topological magnetoelectric effect, has been predicted to induce exotic phenomena including the universal low-energy magneto-optical effects. Here we report the experimental indication of the topological magnetoelectric effect, which is exemplified by magneto-optical Faraday and Kerr rotations in the quantum anomalous Hall states of magnetic topological insulator surfaces by terahertz magneto-optics. The universal relation composed of the observed Faraday and Kerr rotation angles but not of any material parameters (for example, dielectric constant and magnetic susceptibility) well exhibits the trajectory towards the fine structure constant in the quantized limit.

  14. New clues on the interior of Titan from its rotation state

    NASA Astrophysics Data System (ADS)

    Noyelles, Benoît; Nimmo, Francis

    2014-07-01

    The Saturnian satellite Titan is one of the main targets of the Cassini-Huygens mission, which revealed in particular Titan's shape, gravity field, and rotation state. The shape and gravity field suggest that Titan is not in hydrostatic equilibrium, that it has a global subsurface ocean, and that its ice shell is both rigid (at tidal periods) and of variable thickness. The rotational state of Titan consists of an expected synchronous rotation rate and an unexpectedly high obliquity (0.3○) explained by Baland et al. (2011) to be a resonant behavior. We here combine a realistic model of the ice shell and interior and a 6-degrees of freedom rotational model, in which the librations, obliquity and polar motion of the rigid core and of the shell are modelled, to constrain the structure of Titan from the observations. We consider the gravitational pull of Saturn on the 2 rigid layers, the gravitational coupling between them, and the pressure coupling at the liquid-solid interfaces. We confirm the influence of the resonance found by Baland et al., that affects between 10 and 13% of the possible Titans. It is due to the 29.5-year periodic annual forcing. The resonant Titans can be obtained in situations in which a mass anomaly at the shell-ocean boundary (bottom loading) is from 80 to 92% compensated. This suggests a 250 to 280 km thick ocean below a 130 to 140 km thick shell, and is consistent with the degree-3 analysis of Hemingway 26 et al. (2013).

  15. Rotational Spectrum of Sarin

    NASA Astrophysics Data System (ADS)

    Walker, A. R. Hight; Suenram, R. D.; Samuels, Alan; Jensen, James; Ellzy, Michael W.; Lochner, J. Michael; Zeroka, Daniel

    2001-05-01

    As part of an effort to examine the possibility of using molecular-beam Fourier-transform microwave spectroscopy to unambiguously detect and monitor chemical warfare agents, we report the first observation and assignment of the rotational spectrum of the nerve agent Sarin (GB) (Methylphosphonofluoridic acid 1-methyl-ethyl ester, CAS #107-44-8) at frequencies between 10 and 22 GHz. Only one of the two low-energy conformers of this organophosphorus compound (C4H10FO2P) was observed in the rotationally cold (Trot<2 K) molecular beam. The experimental asymmetric-rotor ground-state rotational constants of this conformer are A=2874.0710(9) MHz, B=1168.5776(4) MHz, C=1056.3363(4) MHz (Type A standard uncertainties are given, i.e., 1σ), as obtained from a least-squares analysis of 74 a-, b-, and c-type rotational transitions. Several of the transitions are split into doublets due to the internal rotation of the methyl group attached to the phosphorus. The three-fold-symmetry barrier to internal rotation estimated from these splittings is 677.0(4) cm-1. Ab initio electronic structure calculations using Hartree-Fock, density functional, and Moller-Plesset perturbation theories have also been made. The structure of the lowest-energy conformer determined from a structural optimization at the MP2/6-311G** level of theory is consistent with our experimental findings.

  16. Spectroscopic analysis of transition state energy levels - Bending-rotational spectrum and lifetime analysis of H3 quasibound states

    NASA Technical Reports Server (NTRS)

    Zhao, Meishan; Mladenovic, Mirjana; Truhlar, Donald G.; Schwenke, David W.; Sharafeddin, Omar

    1989-01-01

    Converged quantum mechanical calculations of scattering matrices and transition probabilities are reported for the reaction of H with H2 with total angular momentum 0, 1, and 4 as functions of total energy in the range 0.85-1.15 eV on an accurate potential energy surface. The resonance structure is illustrated with Argand diagrams. State-to-state reactive collision delay times and lifetimes are presented. For J = 0, 1, and 4, the lowest-energy H3 resonance is at total energies of 0.983, 0.985, and 1.01 eV, respectively, with lifetimes of about 16-17 fs. For J = 1 and 4 there is a higher-energy resonance at 1.10-1.11 eV. For J = 1 the lifetime is about 4 fs and for J = 4 it is about 1 fs.

  17. W∞-ALGEBRA for Fermions in the Lowest Landau Level

    NASA Astrophysics Data System (ADS)

    Myung, Yun Soo

    We derive the W∞-algebra directly from the cocycle (translational) transformation of fermions in the lowest Landau level. This happens whenever the translational symmetry is unbroken in the ground state. Under the cocycle transformations, the lowest Landau level condition and fermion number are preserved. In the droplet approximation, the algebra of this system is reduced to the classical w∞-algebra (area-preserving deformations) and is related to condensed matter physics. This describes the edge modes of the fractional quantum Hall effect.

  18. Calculation of Ground State Rotational Populations for Kinetic Gas Homonuclear Diatomic Molecules including Electron-Impact Excitation and Wall Collisions

    SciTech Connect

    David R. Farley

    2010-08-19

    A model has been developed to calculate the ground-state rotational populations of homonuclear diatomic molecules in kinetic gases, including the effects of electron-impact excitation, wall collisions, and gas feed rate. The equations are exact within the accuracy of the cross sections used and of the assumed equilibrating effect of wall collisions. It is found that the inflow of feed gas and equilibrating wall collisions can significantly affect the rotational distribution in competition with non-equilibrating electron-impact effects. The resulting steady-state rotational distributions are generally Boltzmann for N≥3, with a rotational temperature between the wall and feed gas temperatures. The N=0,1,2 rotational level populations depend sensitively on the relative rates of electron-impact excitation versus wall collision and gas feed rates.

  19. Quantum state tomography for quadrupolar nuclei using global rotations of the spin system.

    PubMed

    Teles, J; deAzevedo, E R; Auccaise, R; Sarthour, R S; Oliveira, I S; Bonagamba, T J

    2007-04-21

    In this paper, we describe a quantum state tomography method based on global rotations of the spin system which, together with a coherence selection scheme, enables the complete density matrix reconstruction. The main advantage of this technique, in respect to previous proposals, is the use of much shorter rf pulses, which decreases significantly the time necessary for algorithm quantum state tomography. In this case, under adequate experimental conditions, the rf pulses correspond to simple spatial rotations of the spin states, and its analytical description is conveniently given in the irreducible tensor formalism. Simulated results show the feasibility of the method for a single spin 72 nucleus. As an experimental result, we exemplify the application of this method by tomographing the steps during the implementation of the Deutsch algorithm. The algorithm was implemented in a (23)Na quadrupole nucleus using the strongly modulated pulses technique. We also extended the tomography method for a 3-coupled homonuclear spin 12 system, where an additional evolution under the internal Hamiltonian is necessary for zero order coherences evaluation.

  20. Rotational 2+ states of superheavy elements in the Skyrme-Hartree-Fock-Bogoliubov model

    NASA Astrophysics Data System (ADS)

    Baran, A.; Staszczak, A.

    2013-05-01

    The Skyrme-Hartree-Fock-Bogoliubov calculations of the energies of first 2+ rotational states of deformed superheavy (SH) elements in the region of 108 ⩽ Z ⩽ 126 and 148 ⩽ N ⩽ 180 are reported. The results agree well in the case of fermium isotopes after a proper scaling of the moment of inertia. The scaling factor equals 1.3. The extension of the model to the region of SH elements gives a possibility of better estimation of the Q-values of α-decay, which is a dominant decay mode of SH elements.

  1. Lowest Landau level diamagnetic fluctuations in niobium

    NASA Astrophysics Data System (ADS)

    Salem-Sugui, Said; Friesen, M.; Alvarenga, A. D.; Schilling, Osvaldo F.; Gandra, F. G.; Doria, M. M.

    2004-08-01

    We have performed a magnetic study of a bulk metallic sample of Nb with critical temperature Tc = 8.5 K. Magnetization measurements taken for magnetic fields greater than 1 kOe show a superconducting transition that becomes broader as the field is increased. The data are well described by lowest Landau level (LLL) fluctuation theory. A scaling analysis yields values for the superconducting transition temperature under field Tc( H) which are consistent with Hc2( T).

  2. Synchrotron far-infrared spectroscopy of the two lowest fundamental modes of 1,1-difluoroethane

    NASA Astrophysics Data System (ADS)

    Wong, Andy; Thompson, Christopher D.; Appadoo, Dominique R. T.; Plathe, Ruth; Roy, Pascale; Manceron, Laurent; Barros, Joanna; McNaughton, Don

    2013-08-01

    The far-infrared (FIR) spectrum (50-600 cm-1) of 1,1-difluoroethane was recorded using the high-resolution infrared AILES beamline at the Soleil synchrotron. A ro-vibrational assignment was performed on the lowest wavenumber, low intensity 181 0 and 171 0 modes, yielding band centres of 224.241903 (10) cm-1 and 384.252538 (13) cm-1, respectively. A total of 965 and 2031 FIR transitions were assigned to the 181 0 and 171 0 fundamentals, respectively. Previously measured pure rotational transitions from the upper states were included into the respective fits to yield improved rotational and centrifugal distortion constants. The 182 1 hot band was observed within the fundamental band, with 369 FIR transitions assigned and co-fitted with the fundamental to give a band centre of 431.956502 (39) cm-1 for ν 18 = 2. The 182 0 overtone was observed with 586 transitions assigned and fitted to give a band centre of 431.952763 (23) cm-1 for ν 18 = 2. The difference in energy is attributed to a torsional splitting of 0.003740 (45) cm-1 in the ν 18 = 2 state. Two hot bands originating from the ν 18 = 1 and ν 17 = 1 states were observed within the 171 0 fundamental.

  3. Submillimeter-wave rotational spectra of DNC in highly excited vibrational states observed in an extended negative glow discharge

    NASA Astrophysics Data System (ADS)

    Amano, T.

    2011-05-01

    Rotational transitions of DNC have been observed in the submillimeter-wave region in an extended negative glow discharge in a gas mixture of CD 4 and N 2. The dissociative recombination reaction of DCND + with electrons is thought to be a dominant channel to produce DNC in highly excited vibrational states. The vibrational temperature for the ν3 vibrational mode is found to be about 4000 K, and the rotational lines in levels up to (0 0 8) are observed. The rotational and centrifugal distortion constants are determined for these states along with those for the (1 0 0) state. The measurement accuracy is high enough to determine some higher order vibration-rotation interaction constants.

  4. Intercept-resend attack on six-state quantum key distribution over collective-rotation noise channels

    NASA Astrophysics Data System (ADS)

    Kevin, Garapo; Mhlambululi, Mafu; Francesco, Petruccione

    2016-07-01

    We investigate the effect of collective-rotation noise on the security of the six-state quantum key distribution. We study the case where the eavesdropper, Eve, performs an intercept-resend attack on the quantum communication between Alice, the sender, and Bob, the receiver. We first derive the collective-rotation noise model for the six-state protocol and then parameterize the mutual information between Alice and Eve. We then derive quantum bit error rate for three intercept-resend attack scenarios. We observe that the six-state protocol is robust against intercept-resend attacks on collective rotation noise channels when the rotation angle is kept within certain bounds. Project supported by the South African Research Chair Initiative of the Department of Science and Technology and National Research Foundation.

  5. Rotational and neutron-hole states in {sup 43}S via the neutron knockout and fragmentation reactions

    SciTech Connect

    Riley, L. A.; Hosier, K. E.; Adrich, P.; Baugher, T. R.; Bazin, D.; Diget, C. A.; Weisshaar, D.; Brown, B. A.; Cook, J. M.; Gade, A.; Garland, D. A.; Glasmacher, T.; Ratkiewicz, A.; Siwek, K. P.; Cottle, P. D.; Kemper, K. W.; Tostevin, J. A.

    2009-09-15

    The recent assertion that shape coexistence occurs in the neutron-rich isotope {sup 43}S implies that a state observed at 940 keV in a previous study is a rotational excitation of the deformed ground state. Here we use results from two intermediate-energy reactions to demonstrate that this state--assigned an energy of 971 keV in the present work--is indeed a rotational state. This result strengthens the case for shape coexistence in {sup 43}S.

  6. Effects of Rotational State Excitations on the Dissociative Adsorption Dynamics of D2/Cu(111)

    NASA Astrophysics Data System (ADS)

    Diño, Wilson; Kasai, Hideaki; Okiji, Ayao

    1995-07-01

    Recent time-of-flight experiments show a non-monotonous dependence of the dissociative adsorption/sticking* probability of D2(H2)/Cu(111) on the initial rotational state. There is an observed decrease in the sticking probability with a slight increase in the initial rotational state quantum number j. As j is increased further, the sticking probability eventually increases. We show that, to account for this interesting behaviour, there are two opposing factors working for and against the adsorption process: STEERING EFFECT and ENERGY TRANSFER EFFECT. The first is dueto a dynamical reorientation of the molecule, and the latter is due to the coupling of therotational motion to the translational motion along the reaction path. To illustrate these two effects, we performed quantum mechanical model calculations using a variation of the coupled-channel method, a physically realistic model potential based on available potential energy (hyper-) surface plots for D2(H2)/Cu for two different orientations-parallel and perpendicular to the surface, and the concept of a reaction path.

  7. Rotational state selection and orientation of diatomic and asymmetric top molecules via the electric hexapole technique

    NASA Astrophysics Data System (ADS)

    Hain, Toby Douglas

    2000-11-01

    The hexapole rotational state selection of 2∏ Ω diatomic and asymmetric top molecules is investigated. Classical molecular trajectory simulations are shown to reproduce experimental focusing spectra in these large classes of molecules. Deviations from linear Stark effects introduce significant effects in the focusing behavior of both the 2∏ and asymmetric rotor species. The laboratory frame distributions of orientations of the state-selected molecules are quantified by quantum mechanical orientational probability distribution functions (opdf's). Chapter 1 introduces preliminary data for the hexapole focusing of hydroxyl radicals and shows the deviation of the structured focusing curves from the first-order Stark effect. In Chapter 2, the focusing theory is developed for 2∏ diatomics, and the focusing spectra presented in Chapter 1 are analyzed using the theory. The Λ-doublet splitting is found to be the important parameter for simulating the measured focusing spectra. The high field limit opdf's are calculated, and highly anisotropic orientational distributions for the selected states are shown. Chapter 3 shows the laboratory orientation of 2∏ molecules is tunable via the electric field strength of an orienting field for post- hexapole selected rotational states. A laser induced fluorescence experiment is detailed allowing experimental validation of the theoretical opdf's. Chapter 4 explores the scattering of hexapole selected OD rotational states with various target gases. Elastic scattering cross sections are reported for OD + M (M = He, Ar, H2O, CO2, NH3, and CH3F). Hexapole focusing and the subsequent orientation of asymmetric rotors are the subjects of Chapter 5. Matrix treatments are used to calculate the field-free and Stark energies exactly. Perturbation and intermediate Stark effect approximations are compared to the exact matrix method, yielding several general rules useful in analyzing and predicting experimental focusing spectra. The theory

  8. Stationary State After a Quench to the Lieb-Liniger from Rotating BECs

    NASA Astrophysics Data System (ADS)

    Bucciantini, Leda

    2016-08-01

    We study long-time dynamics of a bosonic system after suddenly switching on repulsive delta-like interactions. As initial states, we consider two experimentally relevant configurations: a rotating BEC and two counter-propagating BECs with opposite momentum, both on a ring. In the first case, the rapidity distribution function for the stationary state is derived analytically and it is given by the distribution obtained for the same quench starting from a BEC, shifted by the momentum of each boson. In the second case, the rapidity distribution function is obtained numerically for generic values of repulsive interaction and initial momentum. The significant differences for the case of large versus small quenches are discussed.

  9. Cryo-EM structures of the autoinhibited E. coli ATP synthase in three rotational states.

    PubMed

    Sobti, Meghna; Smits, Callum; Wong, Andrew Sw; Ishmukhametov, Robert; Stock, Daniela; Sandin, Sara; Stewart, Alastair G

    2016-12-21

    A molecular model that provides a framework for interpreting the wealth of functional information obtained on the E. coli F-ATP synthase has been generated using cryo-electron microscopy. Three different states that relate to rotation of the enzyme were observed, with the central stalk's ε subunit in an extended autoinhibitory conformation in all three states. The Fo motor comprises of seven transmembrane helices and a decameric c-ring and invaginations on either side of the membrane indicate the entry and exit channels for protons. The proton translocating subunit contains near parallel helices inclined by ~30° to the membrane, a feature now synonymous with rotary ATPases. For the first time in this rotary ATPase subtype, the peripheral stalk is resolved over its entire length of the complex, revealing the F1 attachment points and a coiled-coil that bifurcates toward the membrane with its helices separating to embrace subunit a from two sides.

  10. Measurement-Induced State Transitions in a Superconducting Qubit: Beyond the Rotating Wave Approximation

    NASA Astrophysics Data System (ADS)

    Sank, Daniel; Chen, Zijun; Khezri, Mostafa; Kelly, J.; Barends, R.; Campbell, B.; Chen, Y.; Chiaro, B.; Dunsworth, A.; Fowler, A.; Jeffrey, E.; Lucero, E.; Megrant, A.; Mutus, J.; Neeley, M.; Neill, C.; O'Malley, P. J. J.; Quintana, C.; Roushan, P.; Vainsencher, A.; White, T.; Wenner, J.; Korotkov, Alexander N.; Martinis, John M.

    2016-11-01

    Many superconducting qubit systems use the dispersive interaction between the qubit and a coupled harmonic resonator to perform quantum state measurement. Previous works have found that such measurements can induce state transitions in the qubit if the number of photons in the resonator is too high. We investigate these transitions and find that they can push the qubit out of the two-level subspace, and that they show resonant behavior as a function of photon number. We develop a theory for these observations based on level crossings within the Jaynes-Cummings ladder, with transitions mediated by terms in the Hamiltonian that are typically ignored by the rotating wave approximation. We find that the most important of these terms comes from an unexpected broken symmetry in the qubit potential. We confirm the theory by measuring the photon occupation of the resonator when transitions occur while varying the detuning between the qubit and resonator.

  11. The electronic spectrum of AgCl2: Ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects

    NASA Astrophysics Data System (ADS)

    Ramírez-Solís, A.; Poteau, R.; Daudey, J. P.

    2006-01-01

    The XΠg2, Σg+2, and Δg2 states of AgCl2 have been studied through benchmark ab initio complete active space self-consistent field plus second-order complete active space multireference Möller-Plesset algorithm (CASSCF +CASPT2) and complete active space self-consistent field plus averaged coupled pair functional (CASSCF +ACPF) and density-functional theory (DFT) calculations using especially developed basis sets to study the transition energies, geometries, vibrational frequencies, Mulliken charges, and spin densities. The spin-orbit (SO) effects were included through the effective Hamiltonian formalism using the ΛSΣ ACPF energies as diagonal elements. At the ACPF level, the ground state is Πg2 in contradiction with ligand-field theory, SCF, and large CASSCF; the adiabatic excitation energies for the Σg+2 and Δg2 states are 1640 and 18230cm-1, respectively. The inclusion of the SO effects leads to a pure Ω =3/2(Πg2) ground state, a Ω =1/2 (66%Πg2 and 34%Σg+2) A state, a Ω =1/2 (34%Πg2 and 66%Σg+2) B state, a Ω =5/2(Δg2)C state, and a Ω =3/2(99%Δg2)D state. The X-A, X-B, X-C, and X-D transition energies are 485, 3715, 17 246, and 20110cm-1, respectively. The B97-2, B3LYP, and PBE0 functionals overestimate by ≈100% the XΠg2-Σg+2Te but provide a qualitative energetic ordering in good agreement with ACPF results. B3LYP with variable exchange leads to a 42% optimal Hartree-Fock exchange for transition energies but all equilibrium geometries get worsened. Asymptotic corrections to B3LYP do not provide improved values. The nature of the bonding in the XΠg2 state is very different from that of CuCl2 since the Mulliken charge on the metal is 1.1 while the spin density is only 0.35. DFT strongly delocalizes the spin density providing even smaller values of around 0.18 on Ag not only for the ground state, but also for the Σg+2 state.

  12. The lowest Landau level in QCD

    NASA Astrophysics Data System (ADS)

    Bruckmann, Falk; Endrőodi, Gergely; Giordano, Matteo; Katz, Sándor D.; Kovács, Tamás G.; Pittler, Ferenc; Wellnhofer, Jacob

    2017-03-01

    The thermodynamics of Quantum Chromodynamics (QCD) in external (electro-)magnetic fields shows some unexpected features like inverse magnetic catalysis, which have been revealed mainly through lattice studies. Many effective descriptions, on the other hand, use Landau levels or approximate the system by just the lowest Landau level (LLL). Analyzing lattice configurations we ask whether such a picture is justified. We find the LLL to be separated from the rest by a spectral gap in the two-dimensional Dirac operator and analyze the corresponding LLL signature in four dimensions. We determine to what extent the quark condensate is LLL dominated at strong magnetic fields.

  13. Is rotating between static and dynamic work beneficial for our fatigue state?

    PubMed

    Luger, Tessy; Bosch, Tim; Hoozemans, Marco J M; Veeger, DirkJan H E J; de Looze, Michiel P

    2016-06-01

    Shoulder disorders comprise a large part of work-related musculoskeletal disorders. Risk factors, such as repetitiveness and monotony, may cause muscle fatigue and be attenuated by task rotation. We investigated rotation between a dynamic box-lifting task and a relatively static pick-and-place task and aimed to determine whether (1) a high rotation frequency leads to less fatigue development than a low rotation frequency, and (2) a self-selected rotation frequency leads to less fatigue development than imposed rotation frequencies. Ten participants performed four one-hour rotation schedules: two low frequency rotation schedules rotating at 30min, one high frequency rotation schedule rotating every sixth minute, and a self-selected rotation schedule. Borg, SOFI and electromyography of Trapezius and Deltoid subparts served as fatigue indicators. We found significant signs of fatigue for most schedules regarding the Borg and SOFI ratings and the M. Trapezius pars Descendens. Task rotation frequency had no significant effect on any of the outcome parameters, whereas the self-selected rotation schedule clearly resulted in less development of perceived fatigue than imposed schedules. In conclusion, we think that freedom of rotation has the greatest potential to attenuate potential development of musculoskeletal disorders and we require due caution with the use and interpretation of EMG indicators of fatigue.

  14. An experiment on Lowest Unique Integer Games

    NASA Astrophysics Data System (ADS)

    Yamada, Takashi; Hanaki, Nobuyuki

    2016-12-01

    We experimentally study Lowest Unique Integer Games (LUIGs) to determine if and how subjects self-organize into different behavioral classes. In a LUIG, N(≥ 3) players submit a positive integer up to M and the player choosing the smallest number not chosen by anyone else wins. LUIGs are simplified versions of real systems such as Lowest/Highest Unique Bid Auctions that have been attracting attention from scholars, yet experimental studies are scarce. Furthermore, LUIGs offer insights into choice patterns that can shed light on the alleviation of congestion problems. Here, we consider four LUIGs with N = { 3 , 4 } and M = { 3 , 4 } . We find that (a) choices made by more than 1/3 of subjects were not significantly different from what a symmetric mixed-strategy Nash equilibrium (MSE) predicts; however, (b) subjects who behaved significantly differently from what the MSE predicts won the game more frequently. What distinguishes subjects was their tendencies to change their choices following losses.

  15. Stability of Steady-State Motion of an Isolated System Consisting of a Rotating Body and Two Pendulums

    NASA Astrophysics Data System (ADS)

    Filimonikhin, G. B.; Filimonikhina, I. I.; Pirogov, V. V.

    2014-07-01

    An isolated mechanical system consisting of a rotating body and two pendulums fit on its longitudinal axis is studied. This system models how pendulum, ball, or fluid (ring) dampers decrease or increase the nutation angle of a spin-stabilized artificial satellite. The conditions of origin, existence, and cessation of the steady-state motion of the system, depending on its parameters, and the stability conditions for the primary motion (the body rotates about the longitudinal axis and the pendulums lie on the same line) and secondary motions (the body does not rotate around the longitudinal axis) are established. The residual nutation angle is estimated

  16. Magnetic states of MnP: muon-spin rotation studies

    NASA Astrophysics Data System (ADS)

    Khasanov, R.; Amato, A.; Bonfà, P.; Guguchia, Z.; Luetkens, H.; Morenzoni, E.; De Renzi, R.; Zhigadlo, N. D.

    2017-04-01

    Muon-spin rotation data collected at ambient pressure (p) and at p  =  2.42 GPa in MnP were analyzed to check their consistency with various low- and high-pressure magnetic structures reported in the literature. Our analysis confirms that in MnP the low-temperature and low-pressure helimagnetic phase is characterised by an increased value of the average magnetic moment compared to the high-temperature ferromagnetic phase. An elliptical double-helical structure with a propagation vector \\mathbf{Q}=(0,0,0.117) , an a-axis moment elongated by approximately 18% and an additional tilt of the rotation plane towards c-direction by ≃ 4 –8° leads to a good agreement between the theory and the experiment. The analysis of the high-pressure μSR data reveals that the new magnetic order appearing for pressures exceeding 1.5 GPa can not be described by keeping the propagation vector \\mathbf{Q}\\parallel c . Even the extreme case—decoupling the double-helical structure into four individual helices—remains inconsistent with the experiment. It is shown that the high-pressure magnetic phase which is a precursor of superconductivity is an incommensurate helical state with \\mathbf{Q}\\parallel b .

  17. Rotational Spectra of Urea in its Ground and First Excited Vibrational States

    NASA Astrophysics Data System (ADS)

    Thomas, Jessica; Medvedev, Ivan; Kisiel, Zbigniew

    2014-06-01

    Urea is an important terrestrial bio-molecule, which has been tentatively detected in the interstellar medium. To match the much improved range and sensitivities of modern sub-millimeter telescopes a broad laboratory assay of rotational transitions needs to be recorded in order to aid in the definitive identification of this molecule. This paper focuses on the spectroscopic assignment of the rotational transitions of urea in the 207-500 GHz range which belong to its ground and first excited vibrational states. Remijan, A.J., L.E. Snyder, B.A. McGuire, H.-L. Kuo, L.W. Looney, D.N. Friedel, G.Y. Golubiatnikov, F.J. Lovas, V.V. Ilyushin, E.A. Alekseev, S.F. Dyubko, B.J. McCall, and J.M. Hollis, Observational Results of a Multi-Telescope Campaign in Search of Interstellar Urea [NH22CO]. The Astrophysical Journal, 2014. 783(2): p. 77

  18. Unconventional superconductors under a rotating magnetic field. I. Density of states and specific heat

    NASA Astrophysics Data System (ADS)

    Vorontsov, A. B.; Vekhter, I.

    2007-06-01

    We develop a fully microscopic theory for the calculations of the angle-dependent properties of unconventional superconductors under a rotated magnetic field. We employ the quasiclassical Eilenberger equations and use a variation of the Brandt-Pesch-Tewordt (BPT) method to obtain a closed-form solution for the Green’s function. The equations are solved self-consistently for quasi-two-dimensional dx2-y2(dxy) superconductors with the field rotated in the basal plane. The solution is used to determine the density of states and the specific heat. We find that applying the field along the gap nodes may result in minima or maxima in the angle-dependent specific heat, depending on the location in the T-H plane. This variation is attributed to the scattering of the quasiparticles on vortices, which depends on both the field and the quasiparticle energy, and is beyond the reach of the semiclassical approximation. We investigate the anisotropy across the T-H phase diagram and compare our results with the experiments on heavy fermion CeCoIn5 .

  19. Rapidly rotating neutron stars in general relativity: Realistic equations of state

    NASA Technical Reports Server (NTRS)

    Cook, Gregory B.; Shapiro, Stuart L.; Teukolsky, Saul A.

    1994-01-01

    We construct equilibrium sequences of rotating neutron stars in general relativity. We compare results for 14 nuclear matter equations of state. We determine a number of important physical parameters for such stars, including the maximum mass and maximum spin rate. The stability of the configurations to quasi-radial perturbations is assessed. We employ a numerical scheme particularly well suited to handle rapid rotation and large departures from spherical symmetry. We provide an extensive tabulation of models for future reference. Two classes of evolutionary sequences of fixed baryon rest mass and entropy are explored: normal sequences, which behave very much like Newtonian sequences, and supramassive sequences, which exist for neutron stars solely because of general relativistic effects. Adiabatic dissipation of energy and angular momentum causes a star to evolve in quasi-stationary fashion along an evolutionary sequence. Supramassive sequences have masses exceeding the maximum mass of a nonrotating neutron star. A supramassive star evolves toward eventual catastrophic collapse to a black hole. Prior to collapse, the star actually spins up as it loses angular momentum, an effect that may provide an observable precursor to gravitational collapse to a black hole.

  20. Rotational state-changing cold collisions of hydroxyl ions with helium

    NASA Astrophysics Data System (ADS)

    Hauser, Daniel; Lee, Seunghyun; Carelli, Fabio; Spieler, Steffen; Lakhmanskaya, Olga; Endres, Eric S.; Kumar, Sunil S.; Gianturco, Franco; Wester, Roland

    2015-06-01

    Cold molecules are important for many applications, from fundamental precision measurements, quantum information processing, quantum-controlled chemistry, to understanding the cold interstellar medium. Molecular ions are known to be cooled efficiently in sympathetic collisions with cold atoms or ions. However, little knowledge is available on the elementary cooling steps, because the determination of quantum state-to-state collision rates at low temperature is very challenging for both experiment and theory. Here we present a method to manipulate molecular quantum states by non-resonant photodetachment. Based on this we provide absolute quantum scattering rate coefficients under full quantum state control for the rotationally inelastic collision of hydroxyl anions with helium. Experiment and quantum scattering theory show excellent agreement without adjustable parameters. Very similar rate coefficients are obtained for two different isotopes, which is linked to several quantum scattering resonances appearing at different energies. The presented method is also applicable to polyatomic systems and will help elucidate non-radiative processes in polyaromatic hydrocarbons and protein chromophores.

  1. Optically induced rotation of Rayleigh particles by vortex beams with different states of polarization

    NASA Astrophysics Data System (ADS)

    Li, Manman; Yan, Shaohui; Yao, Baoli; Liang, Yansheng; Lei, Ming; Yang, Yanlong

    2016-01-01

    Optical vortex beams carry optical orbital angular momentum (OAM) and can induce an orbital motion of trapped particles in optical trapping. We show that the state of polarization (SOP) of vortex beams will affect the details of this optically induced orbital motion to some extent. Numerical results demonstrate that focusing the vortex beams with circular, radial or azimuthal polarizations can induce a uniform orbital motion on a trapped Rayleigh particle, while in the focal field of the vortex beam with linear polarization the particle experiences a non-uniform orbital motion. Among the formers, the vortex beam with circular polarization induces a maximum optical torque on the particle. Furthermore, by varying the topological charge of the vortex beams, the vortex beam with circular polarization gives rise to an optimum torque superior to those given by the other three vortex beams. These facts suggest that the circularly polarized vortex beam is more suitable for rotating particles.

  2. Asteroid 2867 Steins. II. Multi-telescope visible observations, shape reconstruction, and rotational state

    NASA Astrophysics Data System (ADS)

    Lamy, P. L.; Kaasalainen, M.; Lowry, S.; Weissman, P.; Barucci, M. A.; Carvano, J.; Choi, Y.-J.; Colas, F.; Faury, G.; Fornasier, S.; Groussin, O.; Hicks, M. D.; Jorda, L.; Kryszczynska, A.; Larson, S.; Toth, I.; Warner, B.

    2008-09-01

    Context: Asteroid 2867 Steins is the first target of the Rosetta space mission with a flyby scheduled in September 2008. Aims: An early physical characterization is needed to optimize the flyby parameters and the science operations, and to maximize the scientific return. The aim of this article is to characterize the shape and rotational state of this asteroid. Methods: We compile a set of 26 visible light curves whose phase angle coverage extends from 7.5° to 41.7°, and perform their simultaneous inversion relying on convex modeling. Results: The full three-dimensional solution for asteroid 2867 Steins is rather spherical with axial ratios a/b=1.17 and a/c=1.25. The rotational state is characterized by a sidereal period of 6.04681 ± 0.00002 h, and the pole direction defined by its ecliptic coordinates λ ≈ 250° and β ≈ - 89° has an uncertainty of about 5°. It is therefore almost exactly perpendicular to the ecliptic plane, and the viewing geometries are thus restricted to only ±20° about Steins' equator. Consequently, the shape model is not strongly constrained, and the polar flattening has an uncertainty of about 10%. Inversion is basically scale-free, and absolute scaling comes from a measurement of its thermal emission with the Spitzer Space Telescope (Lamy et al. 2008, A&A, 487, 1187), yielding overall dimensions of 5.73 ± 0.52, 4.95±0.45, and 4.58 ± 0.41 km.

  3. Fully relativistic rovibrational energies and spectroscopic constants of the lowest X:(1)0(+)g, A':(1)2( u ), A:(1)1 ( u ), B':(1)0(-)u and B:(1)0(+)u states of molecular chlorine.

    PubMed

    Machado, Daniel F S; Silva, Valter H C; Esteves, Cristiano S; Gargano, Ricardo; Macedo, Luiz G M; Mundim, Kleber C; de Oliveira, Heibbe C B

    2012-09-01

    The main goal of this paper is to present the rovibrational energies and spectroscopic constants of the Cl(2) molecular system in the relativistic states [Formula: see text], A':(1)2( u ), A:(1)1( u ), [Formula: see text] and [Formula: see text]. More precisely, we have evaluated the Cl(2) ω ( e ), ω ( e ) x ( e ), ω ( e ) y ( e ), α ( e ), γ ( e ) and B ( e ) rovibrational spectroscopic constants using two different procedures. The first was obtained by combining the rovibrational energies, calculated through solving Schrödinger's nuclear equation and the diatomic rovibrational energy equation. The second was obtained by using the Dunham method. The calculated properties are in good agreement with available experimental data.

  4. Stress-free states of continuum dislocation fields: Rotations, grain boundaries, and the Nye dislocation density tensor

    NASA Astrophysics Data System (ADS)

    Limkumnerd, Surachate; Sethna, James P.

    2007-06-01

    We derive general relations between grain boundaries, rotational deformations, and stress-free states for the mesoscale continuum Nye dislocation density tensor. Dislocations generally are associated with long-range stress fields. We provide the general form for dislocation density fields whose stress fields vanish. We explain that a grain boundary (a dislocation wall satisfying Frank’s formula) has vanishing stress in the continuum limit. We show that the general stress-free state can be written explicitly as a (perhaps continuous) superposition of flat Frank walls. We show that the stress-free states are also naturally interpreted as configurations generated by a general spatially dependent rotational deformation. Finally, we propose a least-squares definition for the spatially dependent rotation field of a general (stressful) dislocation density field.

  5. Thermalization of rotational states of NO A 2Σ+(v = 0) in an atmospheric pressure plasma

    NASA Astrophysics Data System (ADS)

    van Gessel, A. F. H.; Bruggeman, P. J.

    2013-05-01

    Laser induced fluorescence (LIF) measurements of nitric oxide (NO) are performed in an atmospheric pressure microwave plasma jet, operated with a mixture of He and 3% air. The fluorescence signal of NO A 2Σ+(v = 0) is measured time and fluorescence wavelength resolved. Based on the evolution of the rotational spectrum at different positions in the plasma, we determined the thermalization time of the rotational distribution of NO A after pumping a single transition, at temperatures in the range 300-1500 K. Also, a LIF-RET (rotational energy transfer) model is developed to simulate the RET and to calculate the thermalization time. The RET rate coefficients are calculated using the energy corrected sudden-exponential power scaling law. It was found that it is necessary to take the fine structure of the rotational states into account. At room temperature the results of the measurement and the simulation are consistent, and the thermalization occurs during the laser pulse (11 ± 1 ns). At elevated temperatures the measurements show a large increase in thermalization time, up to 35 ± 4 ns at 1474 K. This time is much longer than the laser pulse, and of the order of the NO A lifetime. This means that for spectroscopy measurements of the rotational states of NO A, the RET has to be taken into account to derive gas temperatures from the rotational distribution of NO A.

  6. Accurate study on the quantum dynamics of the He + HeH(+) (X1Σ+) reaction on a new ab initio potential energy surface for the lowest 1(1)A' electronic singlet state.

    PubMed

    Xu, Wenwu; Zhang, Peiyu

    2013-02-21

    A time-dependent quantum wave packet method is used to investigate the dynamics of the He + HeH(+)(X(1)Σ(+)) reaction based on a new potential energy surface [Liang et al., J. Chem. Phys.2012, 136, 094307]. The coupled channel (CC) and centrifugal-sudden (CS) reaction probabilities as well as the total integral cross sections are calculated. A comparison of the results with and without Coriolis coupling revealed that the number of K states N(K) (K is the projection of the total angular momentum J on the body-fixed z axis) significantly influences the reaction threshold. The effective potential energy profiles of each N(K) for the He + HeH(+) reaction in a collinear geometry indicate that the barrier height gradually decreased with increased N(K). The calculated time evolution of CC and CS probability density distribution over the collision energy of 0.27-0.36 eV at total angular momentum J = 50 clearly suggests a lower reaction threshold of CC probabilities. The CC cross sections are larger than the CS results within the entire energy range, demonstrating that the Coriolis coupling effect can effectively promote the He + HeH(+) reaction.

  7. Mars' rotational state and tidal deformations from radio interferometry of a network of landers.

    NASA Astrophysics Data System (ADS)

    Iess, L.; Giuliani, S.; Dehant, V.

    2012-04-01

    The precise determination of the rotational state of solar system bodies is one of the main tools to investigate their interior structure. Unfortunately the accuracies required for geophysical interpretations are very stringent, and generally unattainable from orbit using optical or radar tracking of surface landmarks. Radio tracking of a lander from ground or from a spacecraft orbiting the planet offers substantial improvements, especially if the lander lifetime is adequately long. The optimal configuration is however attained when two or more landers can be simultaneously tracked from a ground antenna in an interferometric mode. ESA has been considering a network of landers on Mars since many years, and recently this concept has been revived by the study of the Mars Network Science Mission (MNSM). The scientific rationale of MNSM is the investigation of the Mars' interior and atmosphere by means of a network of two or three landers, making it especially suitable for interferometric observations. In order to synthesize an interferometer, the MNSN landers must be tracked simultaneously from a single ground antenna in a coherent two-way mode. The uplink radio signal (at X- or Ka-band) is received by the landers' transponders and retransmitted to ground in the same frequency band. The signals received at ground station are then recorded (typically at few tens of kHz) and beaten against each other to form the output of the interferometer, a complex phasor. The differential phase retain information on Mars' rotational parameters and tidal deformations. A crucial aspect of the interferometric configuration is the rejection of common noise and error sources. Errors in the station location, Earth orientation parameters and ephemerides, path delays due to the Earth troposphere and ionosphere, and, to a good extent, interplanetary plasma are cancelled out. The main residual errors are due to differential path delays from Mars' atmosphere and differential drifts of the

  8. Cryo-EM structures of the autoinhibited E. coli ATP synthase in three rotational states

    PubMed Central

    Sobti, Meghna; Smits, Callum; Wong, Andrew SW; Ishmukhametov, Robert; Stock, Daniela; Sandin, Sara; Stewart, Alastair G

    2016-01-01

    A molecular model that provides a framework for interpreting the wealth of functional information obtained on the E. coli F-ATP synthase has been generated using cryo-electron microscopy. Three different states that relate to rotation of the enzyme were observed, with the central stalk’s ε subunit in an extended autoinhibitory conformation in all three states. The Fo motor comprises of seven transmembrane helices and a decameric c-ring and invaginations on either side of the membrane indicate the entry and exit channels for protons. The proton translocating subunit contains near parallel helices inclined by ~30° to the membrane, a feature now synonymous with rotary ATPases. For the first time in this rotary ATPase subtype, the peripheral stalk is resolved over its entire length of the complex, revealing the F1 attachment points and a coiled-coil that bifurcates toward the membrane with its helices separating to embrace subunit a from two sides. DOI: http://dx.doi.org/10.7554/eLife.21598.001 PMID:28001127

  9. The structure of the Hoyle state via a measurement of the 'Hoyle Rotational Band' in 12C

    NASA Astrophysics Data System (ADS)

    Gai, M.; UConn-Yale-TUNL-Weizmann-PTB-UCL Collaboration

    2013-04-01

    We have measured the 12C(γ, 3α) reaction with an Optical Time Projection Chamber (O-TPC) detector operating with the CO2(80%) + N2(20%) gas mixture and gamma-ray beams from the HIγS facility of the TUNL at Duke. We measured complete angular distributions (between 9.1 - 10.7 MeV) from which we determine the cross section yield curve and E1-E2 relative phases leading to an unambiguous identification of the second 2+ state in 12C at 10.03(11) MeV. The observed spectrum of 12C below 12 MeV including the 2+2 observed in this work resembles the rotation-vibration spectrum predicted for a triangular shape oblate spinning top in which the Hoyle state is the first vibrational breathing mode of the triangular three alpha particle system. The predicted rotation-vibration spectrum of a triangular shape oblate spinning top (with a D3h symmetry) allows us to compare the moment of inertia of the predicted Hoyle rotational band to the ground state rotational band and in this way extract the model radius parameter of the Hoyle state of 3.22(8) fm ( time the r.m.s. radius of the ground state) which is close to the radius extracted from 12C(x,x') data.

  10. Rotationally resolved photoelectron spectra in resonance enhanced multiphoton ionization of HCl via the F 1Δ2 Rydberg state

    NASA Astrophysics Data System (ADS)

    Wang, Kwanghsi; McKoy, V.

    1991-12-01

    Results of studies of rotational ion distributions in the X 2Π3/2 and X 2Π1/2 spin-orbit states of HCl+ resulting from (2+1') resonance enhanced multiphoton ionization (REMPI) via the S(0) branch of the F 1Δ2 Rydberg state are reported and compared with measured threshold-field-ionization zero-kinetic-energy spectra reported recently [K. S. Haber, Y. Jiang, G. Bryant, H. Lefebvre-Brion, and E. R. Grant, Phys. Rev. A (in press)]. These results show comparable intensities for J+=3/2 of the X 2Π3/2 ion and J+=1/2 of the X 2Π1/2 ion. Both transitions require an angular momentum change of ΔN=-1 upon photoionization. To provide further insight into the near-threshold dynamics of this process, we also show rotationally resolved photoelectron angular distributions, alignment of the ion rotational levels, and rotational distributions for the parity components of the ion rotational levels. About 18% population is predicted to occur in the (+) parity component, which would arise from odd partial-wave contributions to the photoelectron matrix element. This behavior is similar to that in (2+1) REMPI via the S(2) branch of the F 1Δ2 state of HBr and was shown to arise from significant l mixing in the electronic continuum due to the nonspherical molecular ion potential. Rotational ion distributions resulting from (2+1) REMPI via the S(10) branch of the F 1Δ2 state are also shown.

  11. High-Resolution Faraday Rotation and Electron-Phonon Coupling in Surface States of the Bulk-Insulating Topological Insulator Cu_{0.02}Bi_{2}Se_{3}.

    PubMed

    Wu, Liang; Tse, Wang-Kong; Brahlek, M; Morris, C M; Aguilar, R Valdés; Koirala, N; Oh, S; Armitage, N P

    2015-11-20

    We have utilized time-domain magnetoterahertz spectroscopy to investigate the low-frequency optical response of the topological insulator Cu_{0.02}Bi_{2}Se_{3} and Bi_{2}Se_{3} films. With both field and frequency dependence, such experiments give sufficient information to measure the mobility and carrier density of multiple conduction channels simultaneously. We observe sharp cyclotron resonances (CRs) in both materials. The small amount of Cu incorporated into the Cu_{0.02}Bi_{2}Se_{3} induces a true bulk insulator with only a single type of conduction with a total sheet carrier density of ~4.9×10^{12}/cm^{2} and mobility as high as 4000 cm^{2}/V·s. This is consistent with conduction from two virtually identical topological surface states (TSSs) on the top and bottom of the film with a chemical potential ~145 meV above the Dirac point and in the bulk gap. The CR broadens at high fields, an effect that we attribute to an electron-phonon interaction. This assignment is supported by an extended Drude model analysis of the zero-field Drude conductance. In contrast, in normal Bi_{2}Se_{3} films, two conduction channels were observed, and we developed a self-consistent analysis method to distinguish the dominant TSSs and coexisting trivial bulk or two-dimensional electron gas states. Our high-resolution Faraday rotation spectroscopy on Cu_{0.02}Bi_{2}Se_{3} paves the way for the observation of quantized Faraday rotation under experimentally achievable conditions to push the chemical potential in the lowest Landau level.

  12. Lifetimes of Vibro-Rotational Levels in Excited Electronic States of Diatomic Hydrogen Isotopologues

    NASA Astrophysics Data System (ADS)

    Astashkevich, S. A.; Lavrov, B. P.

    2015-06-01

    The current situation in studies of lifetimes of excited rovibronic levels for the H2, D2, T2, HD, HT, and DT molecules is analyzed. All measured lifetime values (792 entries for 618 different vibro-rotational levels of 33 electronic states) reported in 61 publications before April 2015 are compiled and listed in tabular format together with an annotated bibliography. Experimental data are only available for the H2, HD, and D2 molecules. The data collected in the present work show fragmentariness of experimental data. For the vast majority of the levels, the lifetime values were reported in one paper only and up to now are without independent experimental verification. A complete bibliography of publications concerning semiempirical determination and nonempirical calculations of the lifetimes is presented. Numerical results obtained in the framework of these two approaches are listed only in cases when experimental data are available. For more than half of the levels, the differences between measured and calculated values are three times higher than experimental errors. These discrepancies show necessity of more precise experimental and nonempirical studies. For some 79 rovibronic levels, our analysis makes it possible to propose certain set of recommended lifetime values.

  13. Lifetimes of Vibro-Rotational Levels in Excited Electronic States of Diatomic Hydrogen Isotopologues

    SciTech Connect

    Astashkevich, S. A. Lavrov, B. P.

    2015-06-15

    The current situation in studies of lifetimes of excited rovibronic levels for the H{sub 2}, D{sub 2}, T{sub 2}, HD, HT, and DT molecules is analyzed. All measured lifetime values (792 entries for 618 different vibro-rotational levels of 33 electronic states) reported in 61 publications before April 2015 are compiled and listed in tabular format together with an annotated bibliography. Experimental data are only available for the H{sub 2}, HD, and D{sub 2} molecules. The data collected in the present work show fragmentariness of experimental data. For the vast majority of the levels, the lifetime values were reported in one paper only and up to now are without independent experimental verification. A complete bibliography of publications concerning semiempirical determination and nonempirical calculations of the lifetimes is presented. Numerical results obtained in the framework of these two approaches are listed only in cases when experimental data are available. For more than half of the levels, the differences between measured and calculated values are three times higher than experimental errors. These discrepancies show necessity of more precise experimental and nonempirical studies. For some 79 rovibronic levels, our analysis makes it possible to propose certain set of recommended lifetime values.

  14. Rotational energy surface and quasiclassical analysis of the rotational energy level cluster formation in the ground vibrational state of PH 3

    NASA Astrophysics Data System (ADS)

    Petrov, Sergey V.; Kozlovskii, Borislav M.

    2007-06-01

    We report and substantiate a method for constructing the rotational energy surface (RES) of a molecule as a pure classical object. For an arbitrary molecule we start from the potential energy surface rather than from a conventional "effective Hamiltonian". The method is used for constructing the RES of the PH 3 molecule in its ground vibrational state. We have used an ab initio potential energy surface [D. Wang, Q. Shi, Q.-S. Zhu, J. Chem. Phys. 112 (2000) 9624-9631; S.N. Yurchenko, M. Carvajal, P. Jensen, F. Herregodts, T.R. Huet, Chem. Phys. 290 (2003) 59-67.]. The shape of the RES is shown not to change for J from 0 to 120. The procedure of quasiclassical quantization of the RES was also undertaken, yielding a set of quasiclassical critical values of the angular momentum. The results explain the structure of quantum rotational energy levels obtained by variational calculations [S.N. Yurchenko, W. Thiel, S. Patchkovskii, P. Jensen, Phys. Chem. Chem. Phys. 7 (2005) 573-582].

  15. Rotation and inversion in nitrosamines

    NASA Astrophysics Data System (ADS)

    Kirste, Karl; Rademacher, Paul

    1981-04-01

    Geometry optimizations of the ground states as well as of the transition states for internal rotation and inversion have been performed by the semiempirical MNDO method for dimethyl nitrosamine (1), perfluordimethyl nitrosamine (2), N-nitroso aziridine (3), and N-nitroso azetidine (4). It was found that the potential barrier to internal rotation about the N-N bond is always of lower energy than that to inversion on the nitroso nitrogen. While the ground states tend to adopt structures which enable mesomerism, the lowest transition state is characterized by a pyramidal sp3-hybridized amino nitrogen. In accordance with experimental results the low barriers to rotation of 2 (7.96 kcal mol -1), 3 (3.38 kcal mol -1) and 4 (9.97 kcal mol -1) in comparison with 1 (12.54 kcal mol -1) indicate that in donor-acceptor molecules the transfer of charge can be limited by electronic and stereochemical effects. In particular, the equivalence of the α-methylene hydrogens which was observed in the NMR-spectrum of 3 is due to unhindered rotation and ring inveirsion.

  16. Long-term Rotation State Evolution of Comet Nuclei Including the Effects of Jet Torques and Internal Dissipation

    NASA Astrophysics Data System (ADS)

    Jacobson, Seth A.; Scheeres, D. J.

    2012-05-01

    Many comet nuclei have been identified or are suspected to occupy non-principal axis (complex) rotation [Belton 2005, etc.] as well as have evolving rotation rates [Belton 2011, etc.]. Active areas of the surface and jets torque the nucleus during perihelion passage, while time variable internal stresses dissipate energy in the anelastic comet interior. These competing processes determine the comet’s nuclear rotation state. We developed a model for the evolution of the nuclei due to the reactive torques of a number of discrete jets located on the surface based on Neishtadt et al. [2002]. These jets are active only within a specific distance of the sun according to an empirical law determined by Marsden et al. (1973), however internal dissipation occurs as long as the body is not rotating about a principal axis. This internal dissipation is modeled according to Sharma et al. [2005] and Vokrouhlicky et al. [2009]. We average the full evolutionary equations over the rapidly changing spin angle, precession angle and true anomaly of the orbit. The averaged equations can rapidly calculate the long-term evolution of the nutation angle, cone angle and magnitude of the angular momentum vector over many perihelion passages. The averaged dynamical system is characterized by just two parameters: the first encapsulating the jet geometry and the second the coefficient of energy dissipation. Neishtadt et al. [2002] determined that there exist non-principal axis rotation fixed points, some even stable, for certain jet geometries. With the addition of internal dissipation, some of these fixed points disappear, while others remain but may change locations and classification as a function of the strength of energy dissipation at constant jet geometry. We explore this model of comet nuclei evolution to determine the rotation state of comet nuclei with changing jet geometries and constant coefficients of energy dissipation.

  17. Changes in the structure of nuclei between the magic neutron numbers 50 and 82 as indicated by a rotating-cluster analysis of the energy values of the first 2j excited states of isotopes of cadmium

    SciTech Connect

    Pauling, L.

    1981-09-01

    Values of R, the radius of rotation of the rotating cluster, are calculated from the observed values of the energy of the lowest 2/sup +/ states of the even isotopes of Cd, Sn, and Te with the assumption that the cluster is ..cap alpha.., pb, and ..cap alpha.., respectively. R shows a maximum at approx. N = 58, a minimum at approx. N = 62, and a second maximum at approx. N = 70. The increase to the first maximum is interpreted as resulting from the overcrowding of spherons (alphas and tritons) in the mantle (outer layer) of the nuclei, causing the cluster to change from rotating in the mantle to skimming over its surface; the decrease to the minimum results from the addition of three dineutrons to the core, expanding the mantle and permitting the rotating cluster to begin to drop back into it; and the increase to the second maximum results from the overcrowding of the larger mantle surrounding the core containing the semimagic number 14 of neutrons rather than the magic numbers 8 for N = 50. The decrease after the second maximum results from the further increase in the number of core neutrons to 20, corresponding to the magic number 82. Some additional evidence for the change to an intermediate structure between N = 50 and N = 82 is also discussed.

  18. Zero-energy states in rotating trapped Bose-Einstein condensates.

    PubMed

    Simula, Tapio

    2013-07-17

    We have calculated low-lying quasiparticle excitation spectra of rotating three-dimensional Bose-Einstein condensates. We find, as opposed to the prediction of hydrodynamic continuum theories, a minimum in the Tkachenko mode spectrum at intermediate rotation frequencies of the harmonic trap. Such a minimum can harbour a Tkachenko quasiparticle with zero excitation energy. We discuss the experimental signatures of such a zero mode.

  19. Anisotropic non-gaussianity from rotational symmetry breaking excited initial states

    SciTech Connect

    Ashoorioon, Amjad; Koivisto, Tomi

    2016-12-01

    If the initial quantum state of the primordial perturbations broke rotational invariance, that would be seen as a statistical anisotropy in the angular correlations of the cosmic microwave background radiation (CMBR) temperature fluctuations. This can be described by a general parameterisation of the initial conditions that takes into account the possible direction-dependence of both the amplitude and the phase of particle creation during inflation. The leading effect in the CMBR two-point function is typically a quadrupole modulation, whose coefficient is analytically constrained here to be |B|≲0.06. The CMBR three-point function then acquires enhanced non-gaussianity, especially for the local configurations. In the large occupation number limit, a distinctive prediction is a modulation of the non-gaussianity around a mean value depending on the angle that short and long wavelength modes make with the preferred direction. The maximal variations with respect to the mean value occur for the configurations which are coplanar with the preferred direction and the amplitude of the non-gaussianity increases (decreases) for the short wavelength modes aligned with (perpendicular to) the preferred direction. For a high scale model of inflation with maximally pumped up isotropic occupation and ϵ≃0.01 the difference between these two configurations is about 0.27, which could be detectable in the future. For purely anisotropic particle creation, the non-Gaussianity can be larger and its anisotropic feature very sharp. The non-gaussianity can then reach f{sub NL}∼30 in the preferred direction while disappearing from the correlations in the orthogonal plane.

  20. Anisotropic non-gaussianity from rotational symmetry breaking excited initial states

    NASA Astrophysics Data System (ADS)

    Ashoorioon, Amjad; Casadio, Roberto; Koivisto, Tomi

    2016-12-01

    If the initial quantum state of the primordial perturbations broke rotational invariance, that would be seen as a statistical anisotropy in the angular correlations of the cosmic microwave background radiation (CMBR) temperature fluctuations. This can be described by a general parameterisation of the initial conditions that takes into account the possible direction-dependence of both the amplitude and the phase of particle creation during inflation. The leading effect in the CMBR two-point function is typically a quadrupole modulation, whose coefficient is analytically constrained here to be |B| lesssim 0.06. The CMBR three-point function then acquires enhanced non-gaussianity, especially for the local configurations. In the large occupation number limit, a distinctive prediction is a modulation of the non-gaussianity around a mean value depending on the angle that short and long wavelength modes make with the preferred direction. The maximal variations with respect to the mean value occur for the configurations which are coplanar with the preferred direction and the amplitude of the non-gaussianity increases (decreases) for the short wavelength modes aligned with (perpendicular to) the preferred direction. For a high scale model of inflation with maximally pumped up isotropic occupation and epsilonsimeq 0.01 the difference between these two configurations is about 0.27, which could be detectable in the future. For purely anisotropic particle creation, the non-Gaussianity can be larger and its anisotropic feature very sharp. The non-gaussianity can then reach 0fNL ~ 3 in the preferred direction while disappearing from the correlations in the orthogonal plane.

  1. Consequences of a strong phase transition in the dense matter equation of state for the rotational evolution of neutron stars

    NASA Astrophysics Data System (ADS)

    Bejger, M.; Blaschke, D.; Haensel, P.; Zdunik, J. L.; Fortin, M.

    2017-03-01

    Aims: We explore the implications of a strong first-order phase transition region in the dense matter equation of state in the interiors of rotating neutron stars, and the resulting creation of two disjoint families of neutron-star configurations (the so-called high-mass twins). Methods: We numerically obtained rotating, axisymmetric, and stationary stellar configurations in the framework of general relativity, and studied their global parameters and stability. Results: The instability induced by the equation of state divides stable neutron star configurations into two disjoint families: neutron stars (second family) and hybrid stars (third family), with an overlapping region in mass, the high-mass twin-star region. These two regions are divided by an instability strip. Its existence has interesting astrophysical consequences for rotating neutron stars. We note that it provides a natural explanation for the rotational frequency cutoff in the observed distribution of neutron star spins, and for the apparent lack of back-bending in pulsar timing. It also straightforwardly enables a substantial energy release in a mini-collapse to another neutron-star configuration (core quake), or to a black hole.

  2. Calculating rovibrationally excited states of H2D+ and HD2+ by combination of fixed node and multi-state rotational diffusion Monte Carlo

    NASA Astrophysics Data System (ADS)

    Ford, Jason E.; McCoy, Anne B.

    2016-02-01

    In this work the efficacy of a combined approach for capturing rovibrational coupling is investigated. Specifically, the multi-state rotational DMC method is used in combination with fixed-node DMC in a study of the rotation vibration energy levels of H2D+ and HD2+. Analysis of the results of these calculations shows very good agreement between the calculated energies and previously reported values. Where differences are found, they can be attributed to Coriolis couplings, which are large in these ions and which are not fully accounted for in this approach.

  3. Titan’s internal structure inferred from its gravity field, shape, and rotation state

    NASA Astrophysics Data System (ADS)

    Baland, Rose-Marie; Tobie, Gabriel; Lefèvre, Axel; Van Hoolst, Tim

    2014-07-01

    Several quantities measured by the Cassini-Huygens mission provide insight into the interior of Titan: the second-degree gravity field coefficients, the shape, the tidal Love number, the electric field, and the orientation of its rotation axis. The measured obliquity and tides, as well as the electric field, are evidence for the presence of an internal global ocean beneath the icy shell of Titan. Here we use these different observations together to constrain the density profile assuming a four-layer interior model (ice I shell, liquid water ocean, high pressure ice mantle, and rock core). Even though the observed second degree gravity field is consistent with the hydrostatic relation J2=10C22/3, which is a necessary but not sufficient condition for a synchronous satellite to be in hydrostatic equilibrium, the observed shape of the surface as well as the non-zero degree-three gravity signal indicate some departure from hydrostaticity. Therefore, we do not restrain our range of assumed density profiles to those corresponding to the hydrostatic value of the moment of inertia (0.34). From a range of density profiles consistent with the radius and mass of the satellite, we compute the obliquity of the Cassini state and the tidal Love number k2. The obliquity is computed from a Cassini state model for a satellite with an internal liquid layer, each layer having an ellipsoidal shape consistent with the measured surface shape and gravity field. The observed (nearly hydrostatic) gravity field is obtained by an additional deflection of the ocean-ice I shell interface, assuming that the layers have uniform densities. We show that the measured obliquity can be reproduced only for internal models with a dense ocean (between 1275 and 1350 kg m-3) above a differentiated interior with a full separation of rock and ice. We obtain normalized moments of inertia between 0.31 and 0.33, significantly lower than the expected hydrostatic value (0.34). Evolutionary mechanisms leading to a

  4. Preliminary solution for the shape and rotational state of the nucleus of comet 67P/Churyumov-Gerasimenko

    NASA Astrophysics Data System (ADS)

    Lamy, P.; Jorda, L.; Kaasalainen, M.; Hviid, S.; Faury, G.; Toth, I.; Groussin, O.

    2014-07-01

    In preparation of ESA's ROSETTA mission to comet 67P/Churyumov-Gerasimenko, solutions for the shape and rotational state of its nucleus have been published based on observation with the Hubble and Spitzer space telescopes as well as ground-based observations (Lamy et al. 2006, 2007, 2008; Lowry et al. 2012). Following the wake-up of the Rosetta spacecraft in January 2014 and the successful commissioning of the OSIRIS camera system in March, a first lightcurve of the inactive nucleus has been obtained on 23 March 2014 with the OSIRIS Narrow Angle Camera (NAC). Further lightcurves will be acquired in the forthcoming months. We will present an updated solution for the shape and rotational state based on these data sets as of end of June 2014 combined with past Hubble and Spitzer space telescopes as well as ground-based observations using the technique of lightcurve inversion.

  5. Monte Carlo trajectory calculation of state-to-state cross sections for vibrational-rotational-translational energy transfer in Ar-H/sub 2/ collisions

    SciTech Connect

    Blais, N.C.; Truhlar, D.G.

    1982-01-01

    We have carried out quasiclassical trajectory calculations of the energy transfer cross sections for five initial states of H/sub 2/ ((v,j) = (0,6), (0,18), (2,18), (4,6), and (2,18)) in collisions with Ar at a fixed total energy of 1.0 eV (with respect to the energy of Ar + 2H). The first of these states has an internal excitation energy that is 7% of the dissociation energy D/sub 0/, and the other four states have internal excitation energies from 45 to 63% of D/sub 0/. The calculations are based on the most accurate available potential energy surface. The results are presented as tables of state-to-state cross sections and as contour maps of these cross sections as functions of the final quantum numbers. For the four highly excited initial states these maps show large changes of v and j, extensive vibrational-rotational energy transfer, and the population of 57-142 final states. The total vibrational-change cross sections for these states are 3.7 to 7.4 times larger than for the (0,6) state. No simple functional form gives a quantitative fit to all the pure-rotational-translational energy-transfer cross sections, and a quantitative fit to all the cross sections poses an even more severe theoretical challenge.

  6. Positioning configurations with the lowest GDOP and their classification

    NASA Astrophysics Data System (ADS)

    Xue, Shuqiang; Yang, Yuanxi

    2015-01-01

    The positioning configuration optimization is a basic problem in surveying, and the geometric dilution of precision (GDOP) is a key index to handle this problem. Simplex graphs as regular polygons and regular polyhedrons are the well-known configurations with the lowest GDOP. However, it has been proved that there are at most five kinds of regular polyhedrons. We analytically solve the GDOP minimization problem with arbitrary observational freedom to extend the current knowledge. The configuration optimization framework established is composed of the algebraic and geometric operators (including combination, reflection, collinear mapping, projection and three kinds of equivalence relations), basic properties to GDOP minimization (including continuity, combination invariant, reflection invariant, rotation invariant and collinear invariant) and the lowest GDOP configurations (including cones, regular polygons, regular polyhedrons, Descartes configuration, helical configuration and generalized Walker configuration, and their reflections and combinations). GDOP minimization criterion and D-maximization criterion both reduce to the same criterion matrices that the optimization becomes the problem for solving an underdetermined quadratic equation system. Making use of the concepts for solving underdetermined linear equation system, the concepts of base configuration (single classification) and general configuration (combined classification) are applied to the GDOP minimization to analytically solve the quadratic equation system. Firstly, the problems are divided into two subproblems by two kinds of GDOP to reveal the impact of the clock-offset on the configuration optimization, and it shows that the symmetry and uniformity play a key role in identifying the systematic errors. Then, the solution of the GDOP minimization is classified by the number of symmetry axes, that the base configurations with at least one symmetry axis and the general configurations without symmetry

  7. Lowest ^{2}S Electronic Excitations of the Boron Atom.

    PubMed

    Bubin, Sergiy; Adamowicz, Ludwik

    2017-01-27

    A theoretical ab initio approach for calculating bound states of small atoms is developed and implemented. The approach is based on finite-nuclear-mass [non-Born-Oppenheimer (non-BO)] nonrelativistic variational calculations performed with all-particle explicitly correlated Gaussian functions and includes the leading relativistic and quantum electrodynamics energy corrections determined using the non-BO wave functions. The approach is applied to determine the total and transition energies for the lowest four ^{2}S electronic excitations of the boron atom. The transition energies agree with the available experimental values within 0.2-0.3  cm^{-1}. Previously, such accuracy was achieved for three- and four-electron systems.

  8. Lowest 2S Electronic Excitations of the Boron Atom

    NASA Astrophysics Data System (ADS)

    Bubin, Sergiy; Adamowicz, Ludwik

    2017-01-01

    A theoretical ab initio approach for calculating bound states of small atoms is developed and implemented. The approach is based on finite-nuclear-mass [non-Born-Oppenheimer (non-BO)] nonrelativistic variational calculations performed with all-particle explicitly correlated Gaussian functions and includes the leading relativistic and quantum electrodynamics energy corrections determined using the non-BO wave functions. The approach is applied to determine the total and transition energies for the lowest four 2S electronic excitations of the boron atom. The transition energies agree with the available experimental values within 0.2 - 0.3 cm-1 . Previously, such accuracy was achieved for three- and four-electron systems.

  9. Einstein A-Coefficients for Rotational Transitions in the NU/3 Vibrationally Excited State of SIC2

    NASA Astrophysics Data System (ADS)

    Chandra, S.; Sahu, A.

    1993-05-01

    Einstein A-values for the electric dipole transitions between rotational levels up to 55 cm-1 in the ν3 vibrationally excited state of SiC2 are calculated. The coefficients are used to compute the mean radiative lifetimes of the levels. Scientists are optimistic with respect to the detection of SiC2 in the ν3 vibrationally excited state in the envelope of the star IRC 10216. The Einstein A-values can be used for analysing the spectra.

  10. The Rotational Spectrum of Chloryl Chloride, CICIO(sub 2), in its Ground Vibrational State

    NASA Technical Reports Server (NTRS)

    Cohen, E.; Muller, H.; Christen, D.

    1999-01-01

    Rotational spectra of the four main isotopomers of CICIO(sub 2) which together span the quantum numbers 10 < or = J < or = 77 and 0 < or = K(sub a) < or = 34 have been studied in selected regions between 10 and 417 GHz.

  11. Analysis of the Rotational Spectrum of HDO in its v_2 = 0 and 1 Vibrational States up to 2.8 THz

    NASA Astrophysics Data System (ADS)

    Müller, Holger S. P.; Brünken, S.; Endres, C. P.; Lewen, F.; Pearson, J. C.; Yu, S.; Drouin, B. J.; Mäder, H.

    2011-06-01

    The rotational and rovibrational spectra of H_2O and its isotopologs, including HDO, are of great importance for atmospheric chemistry, astrophysics, and basic sciences. We recorded rotational spectra of HDO in the ground and first excited bending state from the microwave region up to 2.8 THz. Several spectrometers were employed in Kiel, Köln, and Pasadena. An up-to-date combined analysis with rovibrational data was presented, footnote{S. Brünken, PhD thesis, Universität zu Köln, July 2005, Cuvillier Verlag, Göttingen} in which a Hamiltonian based on Euler functions was used to overcome convergence difficulties of the conventional Watson Hamiltonian. The model had been employed previously, e. g., in a related analysis of D_2O spectra with v_2 ≤ 1. Recently, many more data have been obtained in Köln as well as in Pasadena. Including multiple measurements, these add up to about 230 and 100 new transition frequencies in v_2 = 0 and 1, respectively, reaching J = 17/13 and K_a = 9/5. In addition, a critically evaluated compilation of IR data was published very recently. Difficulties in reproducing the data within experimental uncertainties prompted a reanalysis of the data starting at small quantum numbers and extending the data set in small portions. At lower quantum numbers, difficulties were due to, e. g., few typographical errors and misassignments. At higher quantum numbers, interactions between v_2 = 0 and 1 as well as between these and higher states (e. g. v_2 = 2/v_1 = 1, which interact through Fermi resonance) are more important. The limitation of the present analysis to the lowest two vibrational states affords some transitions to be excluded from the analysis and causes a truncation of the data set at some values of J and K_a. S. Brünken, PhD thesis, Universität zu Köln, July 2005, Cuvillier Verlag, Göttingen H. M. Pickett, J. C. Pearson, C. P. Miller, J. Mol. Spectrosc. 233 (2005) 174. J. Tennyson et al., J. Quant. Spectrosc. Radiat. Transfer 111

  12. Theoretical investigation of the lowest-lying electronic structure of LuI molecules

    NASA Astrophysics Data System (ADS)

    Assaf, J.; Taher, F.; Magnier, S.

    2014-01-01

    CASSCF/MRCI calculations using Effective Core Potential (ECP) basis sets for both Lu and I atoms, have been performed for the first 22 electronic states in the representation 2s+1Λ(±) for the LuI molecule. This investigation included the corresponding 43 molecular states in the representation Ω(±) when taking the spin-orbit coupling (SOC) in consideration. Calculated potential energy curves (PECs) have been displayed. Spectroscopic constants Te, ωe, ωeχe, Be and the internuclear distance Re have been calculated for the ground state and for the low-lying electronic states situated below 40,410 cm-1 and for their corresponding components with SOC. The transition dipolar moments between states have been given at the minimum position Re = 2.75 Å of the ground state X1Σ+. The calculated set of singlet and triplet states provides a theoretical prediction for more than 19 yet unobserved electronic states.

  13. Rotationally resolved IR-diode laser studies of ground-state CO2 excited by collisions with vibrationally excited pyridine.

    PubMed

    Johnson, Jeremy A; Kim, Kilyoung; Mayhew, Maurine; Mitchell, Deborah G; Sevy, Eric T

    2008-03-27

    Relaxation of highly vibrationally excited pyridine (C5NH5) by collisions with carbon dioxide has been investigated using diode laser transient absorption spectroscopy. Vibrationally hot pyridine (E' = 40,660 cm(-1)) was prepared by 248 nm excimer laser excitation followed by rapid radiationless relaxation to the ground electronic state. Pyridine then collides with CO2, populating the high rotational CO2 states with large amounts of translational energy. The CO2 nascent rotational population distribution of the high-J (J = 58-80) tail of the 00(0)0 state was probed at short times following the excimer laser pulse to measure rate constants and probabilities for collisions populating these CO2 rotational states. Doppler spectroscopy was used to measure the CO2 recoil velocity distribution for J = 58-80 of the 00(0)0 state. The energy-transfer distribution function, P(E,E'), from E' - E approximately 1300-7000 cm(-1) was obtained by re-sorting the state-indexed energy-transfer probabilities as a function of DeltaE. P(E,E') is fit to an exponential or biexponential function to determine the average energy transferred in a single collision between pyridine and CO2. Also obtained are fit parameters that can be compared to previously studied systems (pyrazine, C6F6, methylpyrazine, and pyrimidine/CO2). Although the rotational and translational temperatures that describe pyridine/CO2 energy transfer are similar to previous systems, the energy-transfer probabilities are much smaller. P(E,E') fit parameters for pyridine/CO2 and the four previously studied systems are compared to various donor molecular properties. Finally, P(E,E') is analyzed in the context of two models, one indicating that P(E,E') shape is primarily determined by the low-frequency out-of-plane donor vibrational modes, and the other that indicates that P(E,E') shape can be determined from how the donor molecule final density of states changes with DeltaE.

  14. Collision energy dependence of state-to-state differential cross sections for rotationally inelastic scattering of H2O by He.

    PubMed

    Sarma, Gautam; Saha, Ashim Kumar; Bishwakarma, Chandan Kumar; Scheidsbach, Roy; Yang, Chung-Hsin; Parker, David; Wiesenfeld, Laurent; Buck, Udo; Mavridis, Lazaros; Marinakis, Sarantos

    2017-02-08

    The inelastic scattering of H2O by He as a function of collision energy in the range 381 cm(-1) to 763 cm(-1) at an energy interval of approximately 100 cm(-1) has been investigated in a crossed beam experiment using velocity map imaging. Change in collision energy was achieved by varying the collision angle between the H2O and He beam. We measured the state-to-state differential cross section (DCS) of scattered H2O products for the final rotational states JKaKc = 110, 111, 221 and 414. Rotational excitation of H2O is probed by (2 + 1) resonance enhanced multiphoton ionization (REMPI) spectroscopy. DCS measurements over a wide range of collision energies allowed us to probe the H2O-He potential energy surface (PES) with greater detail than in previous work. We found that a classical approximation of rotational rainbows can predict the collision energy dependence of the DCS. Close-coupling quantum mechanical calculations were used to produce DCS and partial cross sections. The forward-backward ratio (FBR), is introduced here to compare the experimental and theoretical DCS. Both theory and experiments suggest that an increase in the collision energy is accompanied with more forward scattering.

  15. The determination of Mercury's gravity field and rotational state with the mission BepiColombo

    NASA Astrophysics Data System (ADS)

    Iess, L.; Asmar, S. W.; Milani, A.; Tortora, P.; Iafolla, V.

    Gravity field and rotational state provide accurate constraints to geophysical models of planetary interiors and have been therefore a major source of information on the internal structure of solar system bodies. Their determination is particularly important for Mercury, whose interior is the least known among terrestrial planets. Today, planetary gravity fields are best investigated by means of microwave Doppler tracking of orbiting spacecraft. In order to attain precise measurements the radio link (involving a carrier transmitted from ground to the spacecraft and retransmitted back to ground) must preserve the highest phase stability and coherence at each intervening stage. Electronic noise from ground and onboard instrumentation must be minimized and propagation noise (due to plasma and troposphere) must be kept to a minimum. This is especially important for phase instabilities induced by interplanetary plasma and solar corona, which have been the main limitation in past gravity experiments with planetary probes. Both forthcoming space missions to Mercury (NASA's Messenger and ESA's Bepi- Colombo) host radio science investigations devoted to geodesy and geophysics. While Messenger's experiment exploits the onboard telecommunication system, based upon a X-band radio link (7.1-8.4 GHz), the experiment MORE (Mercury Orbiter Radioscience Experiment) of BepiColombo makes use of a Ka-band radio link (32-34 GHz) enabled by dedicated onboard and ground hardware. The use of a Ka-band link in combination with the standard telecommunication system allows a complete cancellation of the plasma noise and two-way range rate measurements as accurate as 3 micron/s over time scales of 1000 s, independently of the solar elongation angle. The radio instrumentation includes also a wide-band ranging system (WBRS, using a 20 MHz tone) with a target two-way accuracy of 20 cm. The ranging system will be used to determine Mercury's orbit in the solar system, carrying out accurate tests

  16. Hydrogen isotope separation in carbon nanotubes: calculation of coupled rotational and translational States at high densities.

    PubMed

    Garberoglio, Giovanni; Johnson, J Karl

    2010-03-23

    The effect of the quantized rotational degrees of freedom of hydrogen on the adsorption and sieving properties in carbon nanotubes is studied using computer simulations. We have developed a highly efficient multiple timestep algorithm for hybrid Monte Carlo sampling of quantized rotor configurations and extended the grand canonical Boltzmann bias method to rigid linear molecules. These new computational tools allow us to calculate accurately the quantum sieving selectivities for cases of extreme two-dimensional confinement as a function of pressure. The para-T2/para-H2 selectivity at 20 K is analyzed as a function of the tube diameter and the density of adsorbed hydrogen. Extraordinarily high selectivities, up to 2.6 x 10(8), are observed in the narrowest nanotube. The quantized nature of the rotational degrees of freedom is found to dramatically affect adsorption and selectivity for hydrogen isotopes adsorbed in very narrow nanotubes. The T2/H2 zero-pressure selectivity increases from 2.4 x 10(4) to 1.7 x 10(8) in the (3,6) nanotube at 20 K when quantum rotations are accounted for. The isotopic selectivity is found to increase with pressure, tending to a constant value at saturation. A simplified mean-field model is used to discuss the origin of this behavior.

  17. Excited Rotational States in Doped {4} He Clusters: a Diffusion Monte Carlo Analysis

    NASA Astrophysics Data System (ADS)

    Coccia, Emanuele

    2017-03-01

    We report an extension of diffusion Monte Carlo (DMC) to the calculation of the molecular rotational energies by means of the generalized, symmetry-adapted, imaginary-time correlation functions (SAITCFs) originally introduced in the reptation quantum Monte Carlo (RQMC) framework (Škrbić in J Phys Chem A 111:12749, 2007). We studied the a-type and b-type rotational lines of the CO(4 He)N clusters with N= 1-8 that correlate, in the dimer limit, with the end-over-end and free-rotor transitions. We compare the SAITCF-DMC results with accurate DVR (for the dimer case), RQMC and other DMC data, and with reference experimental findings (Surin in Phys Rev Lett 101:233401, 2008). A good agreement is generally found, but a systematic underestimation of the SAITCF-DMC rotational energies of the b-type series is observed. Sources of inaccuracy in our theoretical approach and in the computational protocol are discussed and analyzed in detail.

  18. Rotational state dependence of rate constants for the reaction of ions with asymmetric top molecules at very low temperatures: application to the N+/H2O system

    NASA Astrophysics Data System (ADS)

    Dubernet, M. L.; McCarroll, R.

    1990-12-01

    The adiabatic rotational state method is applied to the study of reactions between ions and polar asymmetric top molecules at very low temperatures. Detailed results of the calculated rate coefficients for the reaction of N+ with H2O are presented. A strong dependence of the rate coefficients on the initial rotational state is observed at low temperatures. In the case of a thermal distribution of rotational states, where the rate constants are summed over a Boltzman distribution, the replacement of the asymmetric top by an average symmetric top, which leads to a considerable simplification of the calculations, appears to be satisfactory. On the other hand, for a non thermal distribution, no such simplifying assumption can be made. In particular, the rate coefficient for a specific initial rotational state is quite sensitive to the orientation of the dipole moment.

  19. Coupled bending-torsion steady-state response of pretwisted, nonuniform rotating beams using a transfer-matrix method

    NASA Technical Reports Server (NTRS)

    Gray, Carl E., Jr.

    1988-01-01

    Using the Newtonian method, the equations of motion are developed for the coupled bending-torsion steady-state response of beams rotating at constant angular velocity in a fixed plane. The resulting equations are valid to first order strain-displacement relationships for a long beam with all other nonlinear terms retained. In addition, the equations are valid for beams with the mass centroidal axis offset (eccentric) from the elastic axis, nonuniform mass and section properties, and variable twist. The solution of these coupled, nonlinear, nonhomogeneous, differential equations is obtained by modifying a Hunter linear second-order transfer-matrix solution procedure to solve the nonlinear differential equations and programming the solution for a desk-top personal computer. The modified transfer-matrix method was verified by comparing the solution for a rotating beam with a geometric, nonlinear, finite-element computer code solution; and for a simple rotating beam problem, the modified method demonstrated a significant advantage over the finite-element solution in accuracy, ease of solution, and actual computer processing time required to effect a solution.

  20. The rotational spectra of the ground and first excited bending states of deuterium isocyanide, DNC, up to 2 THz

    NASA Astrophysics Data System (ADS)

    Brünken, S.; Müller, H. S. P.; Thorwirth, S.; Lewen, F.; Winnewisser, G.

    2006-01-01

    The pure rotational spectrum of deuterium isocyanide (DNC) was recorded in the frequency range from approximately 680 to 1985 GHz. Twenty-one new transitions in the vibrational ground and first excited bending states (01e,f 0) have been assigned, namely R-branch transitions from J=9-8 to 25-24. In a least squares analysis of these new transition frequencies together with previously reported millimeter-wave data, spectroscopic parameters up to sextic order could be derived with high precision for both states. Furthermore, the l-type doubling constant q and its centrifugal distortion terms qJ and qJJ were obtained for the first excited bending state.

  1. State-dependent rotational diffusion of tetracene in n-alkanes. Evidence for a dominant energy relaxation pathway.

    PubMed

    Mize, Hannah E; Blanchard, G J

    2013-12-19

    We have investigated the rotational diffusion of tetracene in the n-alkanes octane through hexadecane. Emission from the S1 state was monitored following excitation to the S1 state or the S2 state. Our data show that fast, non-radiative relaxation from S2 to S1 gives rise to local heating in the immediate vicinity of the chromophore. This local heating effect exhibits a solvent aliphatic chain length dependence for solvents C11 and longer, where solvents with an even number of carbons behave differently than those with an odd number of carbons. These data shed light on the possible origin(s) of odd-even effects in n-alkanes and suggest that a dominant intermolecular relaxation pathway for excess vibrational energy involves the S1 chromophore ring breathing mode (ca. 1383 cm(-1)) and the solvent terminal methyl group rocking mode (1375 cm(-1)).

  2. Classification of the ground states and topological defects in a rotating two-component Bose-Einstein condensate

    SciTech Connect

    Mason, Peter; Aftalion, Amandine

    2011-09-15

    We classify the ground states and topological defects of a rotating two-component condensate when varying several parameters: the intracomponent coupling strengths, the intercomponent coupling strength, and the particle numbers. No restriction is placed on the masses or trapping frequencies of the individual components. We present numerical phase diagrams which show the boundaries between the regions of coexistence, spatial separation, and symmetry breaking. Defects such as triangular coreless vortex lattices, square coreless vortex lattices, and giant skyrmions are classified. Various aspects of the phase diagrams are analytically justified thanks to a nonlinear {sigma} model that describes the condensate in terms of the total density and a pseudo-spin representation.

  3. Ab initio ground-state potential energy function and vibration-rotation energy levels of imidogen, NH.

    PubMed

    Koput, Jacek

    2015-06-30

    The accurate ground-state potential energy function of imidogen, NH, has been determined from ab initio calculations using the multireference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to octuple-zeta quality. The importance of several effects, including electron correlation beyond the MR-ACPF level of approximation, the scalar relativistic, adiabatic, and nonadiabatic corrections were discussed. Along with the large one-particle basis set, all of these effects were found to be crucial to attain "spectroscopic" accuracy of the theoretical predictions of vibration-rotation energy levels of NH.

  4. Rotating night-shift work and lung cancer risk among female nurses in the United States.

    PubMed

    Schernhammer, Eva S; Feskanich, Diane; Liang, Geyu; Han, Jiali

    2013-11-01

    The risk of lung cancer among night-shift workers is unknown. Over 20 years of follow-up (1988-2008), we documented 1,455 incident lung cancers among 78,612 women in the Nurses' Health Study. To examine the relationship between rotating night-shift work and lung cancer risk, we used multivariate Cox proportional hazard models adjusted for detailed smoking characteristics and other risk factors. We observed a 28% increased risk of lung cancer among women with 15 or more years spent working rotating night shifts (multivariate relative risk (RR) = 1.28, 95% confidence interval (CI): 1.07, 1.53; Ptrend = 0.03) compared with women who did not work any night shifts. This association was strongest for small-cell lung carcinomas (multivariate RR = 1.56, 95% CI: 0.99, 2.47; Ptrend = 0.03) and was not observed for adenocarcinomas of the lung (multivariate RR = 0.91, 95% CI: 0.67, 1.24; Ptrend = 0.40). Further, the increased risk associated with 15 or more years of rotating night-shift work was limited to current smokers (RR = 1.61, 95% CI: 1.21, 2.13; Ptrend < 0.001), with no association seen in nonsmokers (Pinteraction = 0.03). These results suggest that there are modestly increased risks of lung cancer associated with extended periods of night-shift work among smokers but not among nonsmokers. Though it is possible that this observation was residually confounded by smoking, our findings could also provide evidence of circadian disruption as a "second hit" in the etiology of smoking-related lung tumors.

  5. Bose-Einstein condensates in strong electric fields: Effective gauge potentials and rotating states

    SciTech Connect

    Kailasvuori, J.M.; Hansson, T.H.; Kavoulakis, G.M.

    2002-11-01

    Magnetically trapped atoms in Bose-Einstein condensates are spin polarized. Since the magnetic field is inhomogeneous, the atoms acquire Berry phases of the Aharonov-Bohm type during adiabatic motion. In the presence of an electric field, there is an additional Aharonov-Casher effect. Taking into account the limitations on the strength of the electric fields due to the polarizability of the atoms, we investigate the extent to which these effects can be used to induce rotation in a Bose-Einstein condensate.

  6. Flow patterns in linear state of Rayleigh-Bénard convection in a rotating nanofluid layer

    NASA Astrophysics Data System (ADS)

    Agarwal, Shilpi; Bhadauria, B. S.

    2013-10-01

    In this paper, we study the flow patterns of a rotating, horizontal layer of a Newtonian nanofluid. The nanofluid layer incorporates the effect of Brownian motion along with thermophoresis. In order to find the expressions for streamlines, isotherms, and iso-nanohalines, a minimal representation of the truncated Fourier series of two terms, has been used. The results obtained imply that the magnitude of the streamlines, and the contours of the isotherms and the iso-nanohalines, turn flatter and concentrated near the boundaries for large value of Ra cr , indicating a delay in the onset of convection.

  7. SU(3) gauge symmetry for collective rotational states in deformed nuclei

    NASA Astrophysics Data System (ADS)

    Rosensteel, George; Sparks, Nick

    2016-09-01

    How do deformed nuclei rotate? The qualitative answer is that a velocity-dependent interaction causes a strong coupling between the angular momentum and the vortex momentum (or Kelvin circulation). To achieve a quantitative explanation, we propose a significant extension of the Bohr-Mottelson legacy model in which collective wave functions are vector-valued in an irreducible representation of SU(3). This SU(3) is not the usual Elliott choice, but rather describes internal vorticity in the rotating frame. The circulation values C of an SU(3) irreducible representation, say the (8,0) for 20Ne, are C = 0, 2, 4, 6, 8, which is the same as the angular momentum spectrum in the Elliott model; the reason is a reciprocity theorem in the symplectic model. The differential geometry of Yang-Mills theory provides a natural mathematical framework to solve the angular-vortex coupling riddle. The requisite strong coupling is a ``magnetic-like'' interaction arising from the covariant derivative and the bundle connection. The model builds on prior work about the Yang-Mills SO(3) gauge group model.

  8. Analysis of the Rotational Structure of ˜{B}^2A' ← ˜{X}^2A' Transition of Isopropoxy Radical: Isolated State vs. Coupled States Model

    NASA Astrophysics Data System (ADS)

    Melnik, Dmitry G.; Miller, Terry A.; Liu, Jinjun

    2013-06-01

    Isopropoxy radicals are reactive intermediates in atmospheric and combustion chemistry. From the theoretical point of view, they represent an extreme case of ``isotopically'' substituted methoxy radicals with two methyl groups playing the role of heavy hydrogen isotopes. Previously the rotationally resolved spectra of ˜{B}^2A' ← ˜{X}^2A' electronic transition were successfully analyzed using a simple effective rotational Hamiltonian of the isolated ˜{X} and ˜{B} states. However, a number of the experimentally determined parameters appeared dramatically inconsistent with the quantum chemistry calculations and theoretical predictions based on the symmetry arguments. Recently, we analyzed these spectra using a coupled two state model, which explicitly includes interactions between the ground ˜{X}^2A' state and low-lying excited ˜{A}^2A^'' state. In this presentation we will discuss the results of this analysis and compare the parameters of both models and their physical significance. D. G. Melnik, T. A. Miller and J. Liu, TI15, 67^{th Molecular Spectroscopy Symposium}, Columbus, 2012

  9. Lowest cost due to highest productivity and highest quality

    NASA Astrophysics Data System (ADS)

    Wenk, Daniel

    2003-03-01

    Since global purchasing in the automotive industry has been taken up all around the world there is one main key factor that makes a TB-supplier today successful: Producing highest quality at lowest cost. The fact that Tailored Blanks, which today may reach up to 1/3 of a car body weight, are purchased on the free market but from different steel suppliers, especially in Europe and NAFTA, the philosophy on OEM side has been changing gradually towards tough evaluation criteria. "No risk at the stamping side" calls for top quality Tailored- or Tubular Blank products. Outsourcing Tailored Blanks has been starting in Japan but up to now without any quality request from the OEM side like ISO 13919-1B (welding quality standard in Europe and USA). Increased competition will automatically push the quality level and the ongoing approach to combine high strength steel with Tailored- and Tubular Blanks will ask for even more reliable system concepts which enables to weld narrow seams at highest speed. Beside producing quality, which is the key to reduce one of the most important cost driver "material scrap," in-line quality systems with true and reliable evaluation is going to be a "must" on all weld systems. Traceability of all process related data submitted to interfaces according to customer request in combination with ghost-shift-operation of TB systems are tomorrow's state-of-the-art solutions of Tailored Blank-facilities.

  10. An assessment of the determination of the tides and the rotation state of Ganymede with JUICE radio science experiment

    NASA Astrophysics Data System (ADS)

    Baland, Rose-Marie; Van Hoolst, Tim; Tobie, Gabriel; Dehant, Véronique

    2015-04-01

    Besides being the largest natural satellite known in the Solar System, Ganymede most likely also has the most differentiated internal structure of all satellites.Ganymede is thought to have an external water/ice layer subdivided into three sublayers: an outer ice shell, a global liquid water ocean, and a high pressure ice mantle. The presence of a water layer is supported by the possible detection of an induced magnetic field with the Galileo spacecraft. The metallic core is divided into a solid (inner core) and a liquid (outer core) part. Between the water/ice and the metallic layers, a rock mantle is expected. The JUpiter ICy moons Explorer (JUICE) mission led by ESA is planned to be launched in 2022. The spacecraft is expected to enter in orbit around Ganymede in september 2032. The Ganymede Tour will alternate elliptic and circular phases at different altitudes. The circular phases at altitudes of a few hundred kilometers are dedicated partly to the study of the internal structure such as the determination of the extent and composition of the ocean and of the surface ice shell. The payload of the spacecraft comprises the radio science package 3GM (Gravity and Geophysics of Jupiter and the Galilean Moons) that will be used to measure the Doppler effect on radio links between the orbiter and the Earth which will be affected by the gravity field of Ganymede. The gravity field of Ganymede is the sum of the static hydrostatic field (related to the secular Love number kf), of the periodically varying field due to tidal deformations (related to the tidal Love number k2 and the tidal dissipation factor Q), of the periodically varying field due to change in the rotation state (variations in the rotation rate and in the orientation of the rotation axis), and of the non-hydrostatic field that may be due to mass anomalies. The tidal and rotation parameters depend on the internal structure of the satellite (density, size, rheological properties of the different layers) in a

  11. Translational and rotational excitation of the CO{sub 2}(00{sup 0}0) vibrationless state in the collisional quenching of highly vibrationally excited 2-methylpyrazine: Kinetics and dynamics of large energy transfers

    SciTech Connect

    Sevy, Eric T.; Rubin, Seth M.; Lin, Zhen; Flynn, George W.

    2000-09-22

    The relaxation of highly vibrationally excited methylpyrazine (C{sub 5}N{sub 2}H{sub 6}) by collisions with CO{sub 2} molecules has been investigated over the temperature range 243-364 K using diode laser transient absorption spectroscopy. Particular focus is placed on understanding both the dynamical features and the kinetics of collisions which are accompanied by large energy transfers into the CO{sub 2} rotational and translational degrees of freedom. Vibrationally hot methylpyrazine (E{sup '}=40 987 cm{sup -1}) was prepared by 248 nm excimer laser pumping, followed by rapid radiationless transitions to the ground electronic state. The nascent rotational population distributions (J=58-80) of the 00{sup 0}0 ground state of CO{sub 2} resulting from collisions with hot methylpyrazine were probed at short times following the excimer laser pulse. Doppler spectroscopy was used to measure the distributions of CO{sub 2} recoil velocities for individual rotational levels of the 00{sup 0}0 state. In addition, the temperature dependence of the state resolved, absolute rate constants for collisions populating high J states of CO{sub 2} was determined. The rotational population distributions, distributions of recoil velocities, and quenching rates for production of CO{sub 2} high J states (J=58-80) exhibit a very weak temperature dependence. The slight temperature dependence indicates that CO{sub 2} molecules which scatter into high J states of the ground vibrationless level originate from rotational levels near the mean of the precollision thermal rotational distribution. A gap law model is used to estimate the average initial rotational state and velocity of the CO{sub 2} bath, which allows for the calculation of the energy transfer magnitudes, {delta}E. The measured energy transfer probabilities which are indexed by final bath state are resorted as a function of {delta}E to create the energy transfer distribution function, P(E,E{sup '}) from E{sup '}-E{approx}1500-6000 cm

  12. Faraday Rotation Due to Surface States in the Topological Insulator (Bi1-xSbx)2Te3.

    PubMed

    Shao, Yinming; Post, Kirk W; Wu, Jhih-Sheng; Dai, Siyuan; Frenzel, Alex J; Richardella, Anthony R; Lee, Joon Sue; Samarth, Nitin; Fogler, Michael M; Balatsky, Alexander V; Kharzeev, Dmitri E; Basov, D N

    2017-02-08

    Using magneto-infrared spectroscopy, we have explored the charge dynamics of (Bi,Sb)2Te3 thin films on InP substrates. From the magneto-transmission data we extracted three distinct cyclotron resonance (CR) energies that are all apparent in the broad band Faraday rotation (FR) spectra. This comprehensive FR-CR data set has allowed us to isolate the response of the bulk states from the intrinsic surface states associated with both the top and bottom surfaces of the film. The FR data uncovered that electron- and hole-type Dirac Fermions reside on opposite surfaces of our films, which paves the way for observing many exotic quantum phenomena in topological insulators.

  13. State-Space Modeling, System Identification and Control of a 4th Order Rotational Mechanical System

    DTIC Science & Technology

    2009-12-01

    state-space form. Identification of the state-space parameters was accomplished using the parameter estimation function in Matlab’s System ... Identification Toolbox utilizing experimental input/output data. The identified model was then constructed in Simulink and the accuracy of the identified model

  14. Piezoelectrically forced vibrations of electroded doubly rotated quartz plates by state space method

    NASA Technical Reports Server (NTRS)

    Chander, R.

    1990-01-01

    The purpose of this investigation is to develop an analytical method to study the vibration characteristics of piezoelectrically forced quartz plates. The procedure can be summarized as follows. The three dimensional governing equations of piezoelectricity, the constitutive equations and the strain-displacement relationships are used in deriving the final equations. For this purpose, a state vector consisting of stresses and displacements are chosen and the above equations are manipulated to obtain the projection of the derivative of the state vector with respect to the thickness coordinate on to the state vector itself. The solution to the state vector at any plane is then easily obtained in a closed form in terms of the state vector quantities at a reference plane. To simplify the analysis, simple thickness mode and plane strain approximations are used.

  15. Carbon stocks quantification in agricultural systems employing succession and rotation of crops in Rio Grande do Sul State, Brazil.

    NASA Astrophysics Data System (ADS)

    Walter, Michele K. C.; Marinho, Mara de A.; Denardin, José E.; Zullo, Jurandir, Jr.; Paz-González, Antonio

    2013-04-01

    Soil and vegetation constitute respectively the third and the fourth terrestrial reservoirs of Carbon (C) on Earth. C sequestration in these reservoirs includes the capture of the CO2 from the atmosphere by photosynthesis and its storage as organic C. Consequently, changes in land use and agricultural practices affect directly the emissions of the greenhouse gases and the C sequestration. Several studies have already demonstrated that conservation agriculture, and particularly zero tillage (ZT), has a positive effect on soil C sequestration. The Brazilian federal program ABC (Agriculture of Low Carbon Emission) was conceived to promote agricultural production with environmental protection and represents an instrument to achieve voluntary targets to mitigate emissions or NAMAS (National Appropriated Mitigation Actions). With financial resources of about US 1.0 billion until 2020 the ABC Program has a target of expand ZT in 8 million hectares of land, with reduction of 16 to 20 million of CO2eq. Our objective was to quantify the C stocks in soil, plants and litter of representative grain crops systems under ZT in Rio Grande do Sul State, Brazil. Two treatments of a long term experimental essay (> 20 years) were evaluated: 1) Crop succession with wheat (Triticum aestivum L.)/soybean (Glycine max (L.) Merril); 2) Crop rotation with wheat/soybean (1st year), vetch (Vicia sativa L.)/soybean (2nd year), and white oat (Avena sativa L.)/sorghum (Sorghum bicolor L.) (3rd year). C quantification in plants and in litter was performed using the direct method of biomass quantification. The soil type evaluated was a Humic Rhodic Hapludox, and C quantification was executed employing the method referred by "C mass by unit area". Results showed that soybean plants under crop succession presented greater C stock (4.31MgC ha-1) comparing with soybean plants cultivated under crop rotation (3.59 MgC ha-1). For wheat, however, greater C stock was quantified in plants under rotation

  16. Lowest enthalpy polymorph of cold-compressed graphite phase.

    PubMed

    Li, Da; Bao, Kuo; Tian, Fubo; Zeng, Zhenwu; He, Zhi; Liu, Bingbing; Cui, Tian

    2012-04-07

    Based on an ab initio evolutionary algorithm, a novel carbon polymorph with an orthorhombic Cmcm symmetry is predicted, named as C carbon, which has the lowest enthalpy among the previously proposed cold-compressed graphite phases.

  17. Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method.

    PubMed

    Sand, Andrew M; Mazziotti, David A

    2013-06-28

    Different sets of molecular orbitals and the rotations connecting them are of great significance in molecular electronic structure. Most electron correlation methods depend on a reference wave function that separates the orbitals into occupied and unoccupied spaces. Energies and properties from these methods depend upon rotations between the spaces. Some electronic structure methods, such as modified coupled electron pair approximations and the recently developed parametric two-electron reduced density matrix (2-RDM) methods [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], also depend upon rotations between occupied orbitals and rotations between unoccupied orbitals. In this paper, we explore the sensitivity of the ground-state energies from the parametric 2-RDM method to rotations within the occupied space and within the unoccupied space. We discuss the theoretical origin of the rotational dependence and provide computational examples at both equilibrium and non-equilibrium geometries. We also study the effect of these rotations on the size extensivity of the parametric 2-RDM method. Computations show that the orbital rotations have a small effect upon the parametric 2-RDM energies in comparison to the energy differences observed between methodologies such as coupled cluster and parametric 2-RDM. Furthermore, while the 2-RDM method is rigorously size extensive in a local molecular orbital basis set, calculations reveal negligible deviations in nonlocal molecular orbital basis sets such as those from canonical Hartree-Fock calculations.

  18. Millimeter Wave Spectra of the Internal Rotation Excited States of (o)H_2-H_2O and (o)H_2-D_2O

    NASA Astrophysics Data System (ADS)

    Harada, K.; Iwasaki, Y.; Giesen, T.; Tanaka, K.

    2013-06-01

    H_2-H_2O is a weakly bound complex and it has a various states according to the internal rotation for both H_2 and H_2O moieties. In our previous study, we have reported the pure rotational transitions of the (o)H_2 complex in the ground H_2O rotational state, 0_{00}(Σ), for both H_2-H_2O and H_2-D_2O, where (o)H_2 (j_{ H2} =1) is rotating perpendicular to the intermolecular axis to give the projection of j_{ H2} to the axis k_{ H2} to be zero (i.e. Σ state). In the present study, we have observed the rotational transitions for the 0_{00} (Π) states in the millimeter-wave region up to 220 GHz, where the (o)H_2 is rotating around the intermolecular axis to give the projection k_{ H2} to be one (i.e. Π state). The center of mass bond lengths derived from the observed rotational constants for 0_{00} (Π) are longer by 5 % than those for 0_{00} (Σ), while force constants for the intermolecular stretching for 0_{00} (Π) derived from centrifugal distortion constants are smaller by 23 % than those for 0_{00} (Σ), suggesting the Π and Σ substates have quite different structures. The recent theoretical calculation indicates that for 0_{00}(Σ), (o)H_2 is bound to the oxygen site of H_2O, while for the 0_{00} (Π) state, (o)H_2 to the hydrogen site of H_2O, and the 0_{00}(Σ) state is by 14 cm^{-1} more stable than the 0_{00} (Π) state. Observed molecular constants for 0_{00}(Σ) and (Π) are consistent with the structures given by the theoretical calculation. We also observed the rotational spectrum in the 1_{01} (Σ) and (Π) states, where Σ and Π correspond to the rotation of H_2O perpendicular and parallel to the intermolecular axis and (o)H_2 is calculated to be bound to the oxygen site of H_2O. The energy difference between the 1_{01} (Σ) and (Π) states will be discussed due to the Criolis interaction between these substates. C. J. Whitham, K. Tanaka, and K. Harada, The 56th OSU Symposium, RD08 (2001). Ad. van der Avoid and D. J. Nesbit, J. Chem. Phys

  19. Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC⁺).

    PubMed

    Luo, Zhihong; Huang, Huang; Chang, Yih-Chung; Zhang, Zheng; Yin, Qing-Zhu; Ng, C Y

    2014-10-14

    Titanium carbide and its cation (TiC/TiC(+)) have been investigated by the two-color visible (VIS)-ultraviolet (UV) resonance-enhanced photoionization and pulsed field ionization-photoelectron (PFI-PE) methods. Two visible excitation bands for neutral TiC are observed at 16,446 and 16,930 cm(-1). Based on rotational analyses, these bands are assigned as the respective TiC((3)Π1) ← TiC(X(3)Σ(+)) and TiC((3)Σ(+)) ← TiC(X(3)Σ(+)) transition bands. This assignment supports that the electronic configuration and term symmetry for the neutral TiC ground state are …7σ(2)8σ(1)9σ(1)3π(4) (X(3)Σ(+)). The rotational constant and the corresponding bond distance of TiC(X(3)Σ(+); v″ = 0) are determined to be B0″ = 0.6112(10) cm(-1) and r0″ = 1.695(2) Å, respectively. The rotational analyses of the VIS-UV-PFI-PE spectra for the TiC(+)(X; v(+) = 0 and 1) vibrational bands show that the electronic configuration and term symmetry for the ionic TiC(+) ground state are …7σ(2)8σ(1)3π(4) (X(2)Σ(+)) with the v(+) = 0 → 1 vibrational spacing of 870.0(8) cm(-1) and the rotational constants of B(e)(+) = 0.6322(28) cm(-1), and α(e)(+) = 0.0085(28) cm(-1). The latter rotational constants yield the equilibrium bond distance of r(e)(+) = 1.667(4) Å for TiC(+)(X(2)Σ(+)). The cleanly rotationally resolved VIS-UV-PFI-PE spectra have also provided a highly precise value of 53 200.2(8) cm(-1) [6.5960(1) eV] for the adiabatic ionization energy (IE) of TiC. This IE(TiC) value along with the known IE(Ti) has made possible the determination of the difference between the 0 K bond dissociation energy (D0) of TiC(+)(X(2)Σ(+)) and that of TiC(X(3)Σ(+)) to be D0(Ti(+)-C) - D0(Ti-C) = 0.2322(2) eV. Similar to previous experimental observations, the present state-to-state PFI-PE study of the photoionization transitions, TiC(+)(X(2)Σ(+); v(+) = 0 and 1, N(+)) ← TiC((3)Π1; v', J'), reveals a strong decreasing trend for the photoionization cross section as |ΔN(+)| = |N

  20. Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC+)

    NASA Astrophysics Data System (ADS)

    Luo, Zhihong; Huang, Huang; Chang, Yih-Chung; Zhang, Zheng; Yin, Qing-Zhu; Ng, C. Y.

    2014-10-01

    Titanium carbide and its cation (TiC/TiC+) have been investigated by the two-color visible (VIS)-ultraviolet (UV) resonance-enhanced photoionization and pulsed field ionization-photoelectron (PFI-PE) methods. Two visible excitation bands for neutral TiC are observed at 16 446 and 16 930 cm-1. Based on rotational analyses, these bands are assigned as the respective TiC(3Π1) ← TiC(X3Σ+) and TiC(3Σ+) ← TiC(X3Σ+) transition bands. This assignment supports that the electronic configuration and term symmetry for the neutral TiC ground state are …7σ28σ19σ13π4 (X3Σ+). The rotational constant and the corresponding bond distance of TiC(X3Σ+; v″ = 0) are determined to be B0″ = 0.6112(10) cm-1 and r0″ = 1.695(2) Å, respectively. The rotational analyses of the VIS-UV-PFI-PE spectra for the TiC+(X; v+ = 0 and 1) vibrational bands show that the electronic configuration and term symmetry for the ionic TiC+ ground state are …7σ28σ13π4 (X2Σ+) with the v+ = 0 → 1 vibrational spacing of 870.0(8) cm-1 and the rotational constants of Be+ = 0.6322(28) cm-1, and αe+ = 0.0085(28) cm-1. The latter rotational constants yield the equilibrium bond distance of re+ = 1.667(4) Å for TiC+(X2Σ+). The cleanly rotationally resolved VIS-UV-PFI-PE spectra have also provided a highly precise value of 53 200.2(8) cm-1 [6.5960(1) eV] for the adiabatic ionization energy (IE) of TiC. This IE(TiC) value along with the known IE(Ti) has made possible the determination of the difference between the 0 K bond dissociation energy (D0) of TiC+(X2Σ+) and that of TiC(X3Σ+) to be D0(Ti+-C) - D0(Ti-C) = 0.2322(2) eV. Similar to previous experimental observations, the present state-to-state PFI-PE study of the photoionization transitions, TiC+(X2Σ+; v+ = 0 and 1, N+) ← TiC(3Π1; v', J'), reveals a strong decreasing trend for the photoionization cross section as |ΔN+| = |N+ - J'| is increased. The maximum |ΔN+| change of 7 observed here is also consistent with the previous

  1. Rotational and vibrational dynamics in the excited electronic state of deprotonated and protonated fluorescein studied by time-resolved photofragmentation in an ion trap

    PubMed Central

    Imanbaew, Dimitri; Gelin, Maxim F.; Riehn, Christoph

    2016-01-01

    Excited state dynamics of deprotonated and protonated fluorescein were investigated by polarization dependent femtosecond time-resolved pump-probe photofragmentation in a 3D ion trap. Transients of deprotonated fluorescein exhibit vibrational wavepacket dynamics with weak polarization dependence. Transients of protonated fluorescein show only effects of molecular alignment and rotational dephasing. The time resolved rotational anisotropy of protonated fluorescein is simulated by the calculated orientational correlation function. The observed differences between deprotonated and protonated fluorescein are ascribed to their different higher lying electronically excited states and corresponding structures. This is partially supported by time-dependent density functional theory calculations of the excited state structures. PMID:27376104

  2. Torsional Splitting in the Rotational Spectrum from 8 TO 650 GHz of the Ground State of 1,1-DIFLUOROACETONE

    NASA Astrophysics Data System (ADS)

    Margules, L.; Motiyenko, R. A.; Groner, P.; De Chirico, F.; Turk, A.; Cooke, S. A.

    2013-06-01

    Measurements on the rotational spectrum of 1,1-difluoroacetone have been extended from the cm-wave region into the mm-wave region. Measurements between 150 GHz and 600 GHz were performed a t Lille at room temperature. About 2000 transitions have been added to the known line listing for the ground state. The range of J and K_{-1} values, for both the A and E torsional substates, now span 1 - 60 and 0 - 30, respectively. Analysis of the cm-wave spectrum was only possible using the Watson S-reduced Hamiltonian, with the A-reduction producing a poor spectral fit. For that analysis only quartic centrifugal distortion terms were required. With the newly recorded higher J and K_{-1} measurements it is necessary to expand the Hamiltonian to now include sextic and octic centrifugal distortion terms. This should allow us to extend the assignment to even higher J and K_{-1} and perhaps to shed more light into failure of the A-reduction Hamiltonian to achieve a satisfactory fit for the cm-wave transitions. The effective barrier to methyl group internal rotation has been determined more accurately. G. S. Grubbs II, P. Groner, S. E. Novick and S. A. Cooke J. Mol. Spectrosc. {280} 21-26, 2012.

  3. Rotationally Resolved Vacuum Ultraviolet Resonance-Enhanced Multiphoton Ionization (VUV REMPI) of Acetylene via the G̃ Rydberg State.

    PubMed

    Schmidt-May, Alice F; Grütter, Monika; Neugebohren, Jannis; Kitsopoulos, T N; Wodtke, Alec M; Harding, Dan J

    2016-07-14

    We present a 1 + 1' resonance-enhanced multiphoton ionization (REMPI) scheme for acetylene via the linear G̃ 4sσ (1)Πu Rydberg state, offering partial rotational resolution and the possibility to detect excitation in both the cis- and trans-bending modes. The resonant transition to the G̃ state is driven by a vacuum ultraviolet (VUV) photon, generated by resonant four-wave mixing (FWM) in krypton. Ionization from the short-lived G̃ state then occurs quickly, driven by the high intensity of the residual light from the FWM process. We have observed nine bands in the region between 79 200 cm(-1) and 80 500 cm(-1) in C2H2 and C2D2. We compare our results with published spectra in this region and suggest alternative assignments for some of the Renner-Teller split bands. Similar REMPI schemes should be applicable to other small molecules with picosecond lifetime Rydberg states.

  4. State-resolved rotational energy transfer in open shell collisions: Cl(2P3/2)+HCl

    NASA Astrophysics Data System (ADS)

    Zhao, Zhong-Quan; Chapman, William B.; Nesbitt, David J.

    1995-05-01

    Time- and frequency-resolved infrared (IR) laser absorption methods are used to probe hot atom energy transfer in open shell interactions of Cl(2P3/2)+HCl(J) in the single collision regime. The Cl(2P3/2) atoms are prepared by 308 nm laser photolysis of Cl2, and suffer collisions at Erel¯˜3500 cm-1 with a room temperature HCl distribution in a fast flow cell. Selective collisional excitation of final HCl(Jf) states is monitored by transient IR absorption on R(J≥4) branch lines in the HCl(v=1←0) band, while depletion of the initial HCl(Ji) states is monitored by transient bleaching of the room temperature Doppler profiles. Analysis of the J dependent Doppler profiles permits extraction of rotational loss [σloss(Ji)=∑fP(Ji)ṡσf←i] and gain [σgain(Jf)=∑iP(Ji)ṡσf←i] cross sections, as a function of initial and final J states, respectively. Absolute transient concentrations of the HCl(Ji) and HCl(Jf) are measured directly from absorbances via Beer's Law, and used to extract absolute collisional cross sections. The results are compared with quasiclassical trajectory (QCT) calculations on a hybrid ab initio/LEPS surface of Schatz and Gordon, which prove remarkably successful in reproducing both the J dependent trends and absolute values of the state-resolved gain and loss collision cross sections.

  5. Predicting yields of short-rotation hybrid poplar (Populus spp.) for the United States through model-data synthesis.

    PubMed

    Wang, Dan; LeBauer, David; Dietze, Michael

    2013-06-01

    Hybrid poplar (Populus spp.) is an important biomass crop being evaluated for cellulosic ethanol production. Predictions of poplar growth, rotation period, and soil carbon sequestration under various growing conditions, soils, and climates are critical for farmers and managers planning to establish short-rotation forestry (SRF) plantations. In this study, we used an ecoinformatics workflow, the Predictive Ecosystem Analyzer (PEcAn), to integrate literature data and field measurements into the Ecosystem Demography 2 (ED2) model to estimate yield potential of poplar plantations. Within PEcAn 164 records of seven different traits from the literature were assimilated using a Bayesian meta-analysis. Next, variance decomposition identified seven variables for further constraint that contributed > 80% to the uncertainty in modeled yields: growth respiration, dark respiration, quantum efficiency, mortality coefficient, water conductance, fine-root allocation, and root turnover rate. Assimilation of observed yields further constrained uncertainty in model parameters (especially dark respiration and root turnover rate) and biomass estimates. Additional measurements of growth respiration, mortality, water conductance, and quantum efficiency would provide the most efficient path toward further constraint of modeled yields. Modeled validation demonstrated that ED2 successfully captured the interannual and spatial variability of poplar yield observed at nine independent sites. Site-level analyses were conducted to estimate the effect of land use change to SRF poplar on soil C sequestration compared to alternate land uses. These suggest that poplar plantations became a C sink within 18 years of conversion from corn production or existing forest. Finally, poplar yields were estimated for the contiguous United States at a half degree resolution in order to determine potential productivity, estimate the optimal rotation period, and compare poplar to perennial grass yields. This

  6. Nascent rotational distribution for LiH(v = 0-3,J) states from collisions with H2(E = 4300 and 4800cm-1)

    NASA Astrophysics Data System (ADS)

    Shen, Xiaoyan; Wang, Shuying; Dai, Kang; Shen, Yifan

    2017-02-01

    Rotationally state selective excitation of H2(v = 1, J = 1 or 3) was achieved by stimulated Raman pumping. The full state-resolved distribution of scattered LiH(v = 0-3, J = 0 13)molecules from collisions with excited H2(E = 4300 and 4800 cm- 1) is reported. Nascent rotational and translational energy profiles for scattered LiH(v = 0 3) molecules with J = 0 13 were measured using high-resolution transient laser induced fluorescence(LIF). The product translational energy for individual J-states increases by 120% for a 13% increase in donor energy. The scattered LiH(v = 0, J = 0 13) molecules have a biexponential rotational distribution. Fitting the data with a two-component exponential model yields a low-energy distribution and a high-energy distribution. The rotational distribution is sensitive to donor energy. Rotational distributions of scatted LiH(v = 1-3) molecules were also measured. The distribution yielded rotational temperatures at 690 K for LiH/H2(E = 4300 cm- 1) and 730 K for LiH/H2(E = 4800 cm- 1), respectively. The rate constants for appearance LiH(v = 0-3,J) were determined.

  7. An Analysis of the Rotational Spectrum of Acetonitrile (CH_3CN) in Excited Vibrational States

    NASA Astrophysics Data System (ADS)

    Neese, Christopher F.; McMillan, James; Fortman, Sarah; De Lucia, Frank C.

    2014-06-01

    Acetonitrile (CH_3CN) is a well-known interstellar molecule whose vibrationally excited states need to be accounted for in searches for new molecules in the interstellar medium. To help catalog such `weed' molecules, we have developed a technique that involves recording complete spectra over a range of astrophysically significant temperatures. With such a data set, we can experimentally measure the line strengths and lower state energies of unassigned lines in the spectrum. In this talk we will present the ongoing analysis of complete temperature resolved spectra in the 215-265 GHz and 570-650 GHz regions. We have been able to assign many vibrationally hot lines from this data and a room temperature data set spanning 165-700 GHz. To date, we have assigned lines from most of the vibrational states below ν_6 at 1448 wn.

  8. Rotationally resolved (3 + 1) rempi of H 2 via the B 1Σ +u state

    NASA Astrophysics Data System (ADS)

    Lynch, D. L.; Dixit, S. N.; McKoy, V.

    1986-01-01

    In the paper, we compare the results of our ab initio calculations for the ro-vibrational branching ratios resulting from a (3+1) REMPI of H 2 via the B 1Σ +u state with the experimental data of Pratt, Poliakoff, Dehmer and Dehmer. These results indicate that non-Franck-Condon effects are less important here than in the (3+1) REMPI of H 2 via the C 1Π u state. We observe that the Δ J = ±3 peaks in the photoelectron spectrum are of negligible strength and that the ratio of Δ J = +1 to Δ J = -1 peak is independent of the ionic vibrational state. A detailed analysis indicates that these features arise as a result of a dynamic interference between the do and dμ ionization channels and do not imply either the smallness of the d-wave or the smallness of the j t = 3 angular momentum coupling terms.

  9. Surface-catalyzed recombination into excited electronic, vibrational, rotational, and kinetic energy states: A review

    NASA Technical Reports Server (NTRS)

    Kofsky, I. L.; Barrett, J. L.

    1985-01-01

    Laboratory experiments in which recombined CO, CO2, D2O, OH, N2, H2, and O2 molecules desorb from surfaces in excited internal and translational states are briefly reviewed. Unequilibrated distributions predominate from the principally catalytic metal substrates so far investigated. Mean kinetic energies have been observed up to approx. 3x, and in some cases less than, wall-thermal; the velocity distributions generally vary with emission angle, with non-Lambertian particle fluxes. The excitation state populations are found to depend on surface impurities, in an as yet unexplained way.

  10. Determination of the rotational population of H2 and D2 including high-N states in low temperature plasmas via the Fulcher-α transition

    NASA Astrophysics Data System (ADS)

    Briefi, S.; Rauner, D.; Fantz, U.

    2017-01-01

    Vibrational and rotational excitation of the hydrogen molecule can significantly affect molecular reaction rates in low pressure low temperature plasmas, for example for the creation of H- /D- ions via the dissociative attachment process. In general, the rotational population in these discharges is known to be non-thermal with an overpopulation of states with high rotational quantum number N. In contrast to a sophisticated direct measurement of the rotational distribution in the X g+1 Σ, v = 0 state, it is demonstrated that the determination can also be carried out up to high-N levels rather easily via optical emission spectroscopy utilizing the Fulcher-α transition of H2 and D2. The measured rotational populations can be described with a two-temperature distribution where the cold part reflects the population according to the gas temperature of the discharge. This has been verified by using the emission of the second positive system of nitrogen as independent gas temperature diagnostic. The hot part where the rotational temperature reaches several thousand Kelvin arises most probably from recombinative desorption of hydrogen at the discharge vessel wall where parts of the binding energy are converted into rotational excitation. Neglecting the hot population - what is often done when using the Fulcher-α transition as gas temperature diagnostic - can lead to a strong overestimation of Tgas. No fundamental differences in the rotational distributions between hydrogen and deuterium have been found, only the hot rotational temperature is smaller for D2 indicating an isotope-dependency of the recombinative desorption process.

  11. Theoretical study of Raman chirped adiabatic passage by X-ray absorption spectroscopy: Highly excited electronic states and rotational effects

    SciTech Connect

    Engin, Selma; Sisourat, Nicolas Selles, Patricia; Taïeb, Richard; Carniato, Stéphane

    2014-06-21

    Raman Chirped Adiabatic Passage (RCAP) is an efficient method to climb the vibrational ladder of molecules. It was shown on the example of fixed-in-space HCl molecule that selective vibrational excitation can thus be achieved by RCAP and that population transfer can be followed by X-ray Photoelectron spectroscopy [S. Engin, N. Sisourat, P. Selles, R. Taïeb, and S. Carniato, Chem. Phys. Lett. 535, 192–195 (2012)]. Here, in a more detailed analysis of the process, we investigate the effects of highly excited electronic states and of molecular rotation on the efficiency of RCAP. Furthermore, we propose an alternative spectroscopic way to monitor the transfer by means of X-ray absorption spectra.

  12. Bound and resonance states of the dipolar anion of hydrogen cyanide: Competition between threshold effects and rotation in an open quantum system

    DOE PAGES

    Fossez, K.; Michel, N.; Nazarewicz, W.; ...

    2015-01-12

    In this paper, bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN– are studied using a nonadiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and nonresonant scattering continuum. We devise an algorithm to identify the resonant states in the complex energy plane. To characterize spatial distributions of electronic wave functions, we introduce the body-fixed density and use it to assign families of resonant states into collective rotational bands. We find that the nonadiabatic coupling of electronic motion to molecular rotation results in a transition from the strong-coupling to weak-coupling regime. Inmore » the strong-coupling limit, the electron moving in a subthreshold, spatially extended halo state follows the rotational motion of the molecule. Above the ionization threshold, the electron's motion in a resonance state becomes largely decoupled from molecular rotation. Finally, the widths of resonance-band members depend primarily on the electron orbital angular momentum.« less

  13. Bound and resonance states of the dipolar anion of hydrogen cyanide: Competition between threshold effects and rotation in an open quantum system

    SciTech Connect

    Fossez, K.; Michel, N.; Nazarewicz, W.; Płoszajczak, M.; Jaganathen, Y.

    2015-01-12

    In this paper, bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN are studied using a nonadiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and nonresonant scattering continuum. We devise an algorithm to identify the resonant states in the complex energy plane. To characterize spatial distributions of electronic wave functions, we introduce the body-fixed density and use it to assign families of resonant states into collective rotational bands. We find that the nonadiabatic coupling of electronic motion to molecular rotation results in a transition from the strong-coupling to weak-coupling regime. In the strong-coupling limit, the electron moving in a subthreshold, spatially extended halo state follows the rotational motion of the molecule. Above the ionization threshold, the electron's motion in a resonance state becomes largely decoupled from molecular rotation. Finally, the widths of resonance-band members depend primarily on the electron orbital angular momentum.

  14. Effect of rotational-state-dependent molecular alignment on the optical dipole force

    NASA Astrophysics Data System (ADS)

    Kim, Lee Yeong; Lee, Ju Hyeon; Kim, Hye Ah; Kwak, Sang Kyu; Friedrich, Bretislav; Zhao, Bum Suk

    2016-07-01

    The properties of molecule-optical elements such as lenses or prisms based on the interaction of molecules with optical fields depend in a crucial way on the molecular quantum state and its alignment created by the optical field. Herein, we consider the effects of state-dependent alignment in estimating the optical dipole force acting on the molecules and, to this end, introduce an effective polarizability which takes proper account of molecular alignment and is directly related to the alignment-dependent optical dipole force. We illustrate the significance of including molecular alignment in the optical dipole force by a trajectory study that compares previously used approximations with the present approach. The trajectory simulations were carried out for an ensemble of linear molecules subject to either propagating or standing-wave optical fields for a range of temperatures and laser intensities. The results demonstrate that the alignment-dependent effective polarizability can serve to provide correct estimates of the optical dipole force, on which a state-selection method applicable to nonpolar molecules could be based. We note that an analogous analysis of the forces acting on polar molecules subject to an inhomogeneous static electric field reveals a similarly strong dependence on molecular orientation.

  15. Torsion - Rotation - Vibration Effects in the Ground and First Excited States of Methacrolein and Methyl Vinyl Ketone

    NASA Astrophysics Data System (ADS)

    Zakharenko, Olena; Motiyenko, R. A.; Aviles Moreno, Juan-Ramon; Huet, T. R.

    2016-06-01

    Methacrolein and methyl vinyl ketone are the two major oxidation products of isoprene emitted in the troposphere. New spectroscopic information is provided with the aim to allow unambiguous identification of these molecules, characterized by a large amplitude motion associated with the methyl top. State-of-the-art millimeter-wave spectroscopy experiments coupled to quantum chemical calculations have been performed. Comprehensive sets of molecular parameters have been obtained. The torsion-rotation-vibration effects will be discussed in detail. From the atmospheric application point of view the results provide precise ground state molecular constants essential as a foundation (by using the Ground State Combination Differences method) for the analysis of high resolution spectrum, recorded from 600 to 1600 wn. The infrared range can be then refitted using appropriate Hamiltonian parameters. The present work is funded by the French ANR through the PIA under contract ANR-11-LABX-0005-01 (Labex CaPPA), by the Regional Council Nord-Pas de Calais and by the European Funds for Regional Economic Development (FEDER).

  16. Vibrational and Rotational Spectroscopy of CD_2H^+

    NASA Astrophysics Data System (ADS)

    Asvany, Oskar; Jusko, Pavol; Brünken, Sandra; Schlemmer, Stephan

    2016-06-01

    The lowest rotational levels (J=0-5) of the CD_2H^+ ground state have been probed by high-resolution rovibrational and pure rotational spectroscopy in a cryogenic 22-pole ion trap. For this, the ν_1 rovibrational band has been revisited, detecting 107 transitions, among which 35 are new. The use of a frequency comb system allowed to measure the rovibrational transitions with high precision and accuracy, typically better than 1 MHz. The high precision has been confirmed by comparing combination differences in the ground and vibrationally excited state. For the ground state, this allowed for equally precise predictions of pure rotational transitions, 24 of which have been measured directly by a novel IR - mm-wave double resonance method. M.-F. Jagod et al, J. Molec. Spectrosc. 153, 666, 1992 S. Gartner et al, J. Phys. Chem. A 117, 9975, 2013

  17. Progress in the Rotational Analysis of the Ground and Low-Lying Vibrationally Excited States of Malonaldehyde

    NASA Astrophysics Data System (ADS)

    Goudreau, E. S.; Tokaryk, Dennis W.; Ross, Stephen Cary; Billinghurst, Brant E.

    2016-06-01

    Despite being an important prototype molecule for intramolecular proton tunnelling, the far-IR spectrum of the internally hydrogen-bonded species malonaldehyde (C_3O_2H_4) is not yet well understood. In the talk I gave at the ISMS meeting in 2015 I discussed the high-resolution spectra we obtained at the Canadian Light Source synchrotron in Saskatoon, Saskatchewan. These spectra include a number of fundamental vibrational bands in the 100-2000 cm-1 region. In our efforts to analyze these bands we have noticed that our ground state combination differences show a large drift (up to an order of magnitude larger than our experimental error) away from those calculated using constants established by Baba et al., particularly in regions of high J (above 30) and low Ka (below 5). An examination of the previous microwave and far-IR studies reveals that this region of J-Ka space was not represented in the lines that Baba et al. used to generate the values for their fitting parameters. By including our own measurements in the fitting, we were able to improve the characterization of the ground state so that it is now consistent with all of the existing data. This characterization now covers a much larger range of J-Ka space and has enabled us to make significant progress in analyzing our far-IR synchrotron spectra. These include an excited vibrational state at 241 cm-1 as well as several states split by the tunnelling effect at higher wavenumber. T. Baba, T. Tanaka, I. Morino, K. M. T. Yamada, K. Tanaka. Detection of the tunneling-rotation transitions of malonaldehyde in the submillimeter-wave region. J. Chem. Phys., 110. 4131-4133 (1999) P. Turner, S. L. Baughcum, S. L. Coy, Z. Smith. Microwave Spectroscopic Study of Malonaldehyde. 4. Vibration-Rotation Interaction in Parent Species. J. Am. Chem. Soc., 106. 2265-2267 (1984) D. W. Firth, K. Beyer, M. A. Dvorak, S. W. Reeve, A. Grushow, K. R. Leopold. Tunable far-infrared spectroscopy of malonaldehyde. J. Chem. Phys., 94. 1812

  18. Towards rotationally state-resolved differential cross sections for the hydrogen exchange reaction

    SciTech Connect

    Vrakking, M.J.J.

    1992-11-01

    The hydrogen exchange reaction H + H{sub 2} {yields} H{sub 2} + H (and its isotopic variants) plays a pivotal role in chemical reaction dynamics. It is the only chemical reaction for which fully converged quantum scattering calculations have been carried out using a potential energy surface which is considered to be chemically accurate. To improve our ability to test the theory, a `perfect experiment`, measuring differential cross sections with complete specification of the reactant and product states, is called for. In this thesis, the design of an experiment is described that aims at achieving this goal for the D + H{sub 2} reaction. A crossed molecular beam arrangement is used, in which a photolytic D atom beam is crossed by a pulsed beam of H{sub 2} molecules. DH molecules formed in the D + H{sub 2} reaction are state-specifically ionized using Doppler-free (2+1) Resonance-Enhanced Multi-Photon Ionization (REMPI) and detected using a Position-sensitive microchannel plate detector. This detection technique has an unprecedented single shot detection sensitivity of 6.8 10{sup 3} molecules/cc. This thesis does not contain experimental results for the D + H{sub 2} reaction yet, but progress that has been made towards achieving this goal is reported. In addition, results are reported for a study of the Rydberg spectroscopy of the water molecule.

  19. Towards rotationally state-resolved differential cross sections for the hydrogen exchange reaction

    SciTech Connect

    Vrakking, M.J.J.

    1992-11-01

    The hydrogen exchange reaction H + H[sub 2] [yields] H[sub 2] + H (and its isotopic variants) plays a pivotal role in chemical reaction dynamics. It is the only chemical reaction for which fully converged quantum scattering calculations have been carried out using a potential energy surface which is considered to be chemically accurate. To improve our ability to test the theory, a 'perfect experiment', measuring differential cross sections with complete specification of the reactant and product states, is called for. In this thesis, the design of an experiment is described that aims at achieving this goal for the D + H[sub 2] reaction. A crossed molecular beam arrangement is used, in which a photolytic D atom beam is crossed by a pulsed beam of H[sub 2] molecules. DH molecules formed in the D + H[sub 2] reaction are state-specifically ionized using Doppler-free (2+1) Resonance-Enhanced Multi-Photon Ionization (REMPI) and detected using a Position-sensitive microchannel plate detector. This detection technique has an unprecedented single shot detection sensitivity of 6.8 10[sup 3] molecules/cc. This thesis does not contain experimental results for the D + H[sub 2] reaction yet, but progress that has been made towards achieving this goal is reported. In addition, results are reported for a study of the Rydberg spectroscopy of the water molecule.

  20. 48 CFR 47.306-2 - Lowest overall transportation costs.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... transportation costs. 47.306-2 Section 47.306-2 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION CONTRACT MANAGEMENT TRANSPORTATION Transportation in Supply Contracts 47.306-2 Lowest overall transportation costs. (a) For the evaluation of offers, the transportation officer shall give to the...

  1. 20. WINE CELLAR This is the lowest room in the ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    20. WINE CELLAR This is the lowest room in the house, under the service entrance from S Street. Note reinforced concrete floor slab above (reinforced concrete floor slabs were used throughout the house). - Woodrow Wilson House, 2340 South S Street, Northwest, Washington, District of Columbia, DC

  2. A hybrid fault diagnosis approach based on mixed-domain state features for rotating machinery.

    PubMed

    Xue, Xiaoming; Zhou, Jianzhong

    2017-01-01

    To make further improvement in the diagnosis accuracy and efficiency, a mixed-domain state features data based hybrid fault diagnosis approach, which systematically blends both the statistical analysis approach and the artificial intelligence technology, is proposed in this work for rolling element bearings. For simplifying the fault diagnosis problems, the execution of the proposed method is divided into three steps, i.e., fault preliminary detection, fault type recognition and fault degree identification. In the first step, a preliminary judgment about the health status of the equipment can be evaluated by the statistical analysis method based on the permutation entropy theory. If fault exists, the following two processes based on the artificial intelligence approach are performed to further recognize the fault type and then identify the fault degree. For the two subsequent steps, mixed-domain state features containing time-domain, frequency-domain and multi-scale features are extracted to represent the fault peculiarity under different working conditions. As a powerful time-frequency analysis method, the fast EEMD method was employed to obtain multi-scale features. Furthermore, due to the information redundancy and the submergence of original feature space, a novel manifold learning method (modified LGPCA) is introduced to realize the low-dimensional representations for high-dimensional feature space. Finally, two cases with 12 working conditions respectively have been employed to evaluate the performance of the proposed method, where vibration signals were measured from an experimental bench of rolling element bearing. The analysis results showed the effectiveness and the superiority of the proposed method of which the diagnosis thought is more suitable for practical application.

  3. A stationary north-finding scheme for an azimuth rotational IMU utilizing a linear state equality constraint.

    PubMed

    Yu, Huapeng; Zhu, Hai; Gao, Dayuan; Yu, Meng; Wu, Wenqi

    2015-02-13

    The Kalman filter (KF) has always been used to improve north-finding performance under practical conditions. By analyzing the characteristics of the azimuth rotational inertial measurement unit (ARIMU) on a stationary base, a linear state equality constraint for the conventional KF used in the fine north-finding filtering phase is derived. Then, a constrained KF using the state equality constraint is proposed and studied in depth. Estimation behaviors of the concerned navigation errors when implementing the conventional KF scheme and the constrained KF scheme during stationary north-finding are investigated analytically by the stochastic observability approach, which can provide explicit formulations of the navigation errors with influencing variables. Finally, multiple practical experimental tests at a fixed position are done on a postulate system to compare the stationary north-finding performance of the two filtering schemes. In conclusion, this study has successfully extended the utilization of the stochastic observability approach for analytic descriptions of estimation behaviors of the concerned navigation errors, and the constrained KF scheme has demonstrated its superiority over the conventional KF scheme for ARIMU stationary north-finding both theoretically and practically.

  4. A theoretical perspective on the accuracy of rotational resonance (R 2)-based distance measurements in solid-state NMR

    NASA Astrophysics Data System (ADS)

    Pandey, Manoj Kumar; Ramachandran, Ramesh

    2010-03-01

    The application of solid-state NMR methodology for bio-molecular structure determination requires the measurement of constraints in the form of 13C-13C and 13C-15N distances, torsion angles and, in some cases, correlation of the anisotropic interactions. Since the availability of structurally important constraints in the solid state is limited due to lack of sufficient spectral resolution, the accuracy of the measured constraints become vital in studies relating the three-dimensional structure of proteins to its biological functions. Consequently, the theoretical methods employed to quantify the experimental data become important. To accentuate this aspect, we re-examine analytical two-spin models currently employed in the estimation of 13C-13C distances based on the rotational resonance (R 2) phenomenon. Although the error bars for the estimated distances tend to be in the range 0.5-1.0 Å, R 2 experiments are routinely employed in a variety of systems ranging from simple peptides to more complex amyloidogenic proteins. In this article we address this aspect by highlighting the systematic errors introduced by analytical models employing phenomenological damping terms to describe multi-spin effects. Specifically, the spin dynamics in R 2 experiments is described using Floquet theory employing two different operator formalisms. The systematic errors introduced by the phenomenological damping terms and their limitations are elucidated in two analytical models and analysed by comparing the results with rigorous numerical simulations.

  5. A Stationary North-Finding Scheme for an Azimuth Rotational IMU Utilizing a Linear State Equality Constraint

    PubMed Central

    Yu, Huapeng; Zhu, Hai; Gao, Dayuan; Yu, Meng; Wu, Wenqi

    2015-01-01

    The Kalman filter (KF) has always been used to improve north-finding performance under practical conditions. By analyzing the characteristics of the azimuth rotational inertial measurement unit (ARIMU) on a stationary base, a linear state equality constraint for the conventional KF used in the fine north-finding filtering phase is derived. Then, a constrained KF using the state equality constraint is proposed and studied in depth. Estimation behaviors of the concerned navigation errors when implementing the conventional KF scheme and the constrained KF scheme during stationary north-finding are investigated analytically by the stochastic observability approach, which can provide explicit formulations of the navigation errors with influencing variables. Finally, multiple practical experimental tests at a fixed position are done on a postulate system to compare the stationary north-finding performance of the two filtering schemes. In conclusion, this study has successfully extended the utilization of the stochastic observability approach for analytic descriptions of estimation behaviors of the concerned navigation errors, and the constrained KF scheme has demonstrated its superiority over the conventional KF scheme for ARIMU stationary north-finding both theoretically and practically. PMID:25688588

  6. Bound state potential energy surface construction: ab initio zero-point energies and vibrationally averaged rotational constants.

    PubMed

    Bettens, Ryan P A

    2003-01-15

    Collins' method of interpolating a potential energy surface (PES) from quantum chemical calculations for reactive systems (Jordan, M. J. T.; Thompson, K. C.; Collins, M. A. J. Chem. Phys. 1995, 102, 5647. Thompson, K. C.; Jordan, M. J. T.; Collins, M. A. J. Chem. Phys. 1998, 108, 8302. Bettens, R. P. A.; Collins, M. A. J. Chem. Phys. 1999, 111, 816) has been applied to a bound state problem. The interpolation method has been combined for the first time with quantum diffusion Monte Carlo calculations to obtain an accurate ground state zero-point energy, the vibrationally average rotational constants, and the vibrationally averaged internal coordinates. In particular, the system studied was fluoromethane using a composite method approximating the QCISD(T)/6-311++G(2df,2p) level of theory. The approach adopted in this work (a) is fully automated, (b) is fully ab initio, (c) includes all nine nuclear degrees of freedom, (d) requires no assumption of the functional form of the PES, (e) possesses the full symmetry of the system, (f) does not involve fitting any parameters of any kind, and (g) is generally applicable to any system amenable to quantum chemical calculations and Collins' interpolation method. The calculated zero-point energy agrees to within 0.2% of its current best estimate. A0 and B0 are within 0.9 and 0.3%, respectively, of experiment.

  7. On the ground states and dynamics of space fractional nonlinear Schrödinger/Gross-Pitaevskii equations with rotation term and nonlocal nonlinear interactions

    NASA Astrophysics Data System (ADS)

    Antoine, Xavier; Tang, Qinglin; Zhang, Yong

    2016-11-01

    In this paper, we propose some efficient and robust numerical methods to compute the ground states and dynamics of Fractional Schrödinger Equation (FSE) with a rotation term and nonlocal nonlinear interactions. In particular, a newly developed Gaussian-sum (GauSum) solver is used for the nonlocal interaction evaluation [31]. To compute the ground states, we integrate the preconditioned Krylov subspace pseudo-spectral method [4] and the GauSum solver. For the dynamics simulation, using the rotating Lagrangian coordinates transform [14], we first reformulate the FSE into a new equation without rotation. Then, a time-splitting pseudo-spectral scheme incorporated with the GauSum solver is proposed to simulate the new FSE. In parallel to the numerical schemes, we also prove some existence and nonexistence results for the ground states. Dynamical laws of some standard quantities, including the mass, energy, angular momentum and the center of mass, are stated. The ground states properties with respect to the fractional order and/or rotating frequencies, dynamics involving decoherence and turbulence together with some interesting phenomena are reported.

  8. Lowest energy Frenkel and charge transfer exciton intermixing in one-dimensional copper phthalocyanine molecular lattice

    NASA Astrophysics Data System (ADS)

    Bondarev, I. V.; Popescu, A.; Younts, R. A.; Hoffman, B.; McAfee, T.; Dougherty, D. B.; Gundogdu, K.; Ade, H. W.

    2016-11-01

    We report the results of the combined experimental and theoretical studies of the low-lying exciton states in crystalline copper phthalocyanine. We derive the eigen energy spectrum for the two lowest intramolecular Frenkel excitons coupled to the intermolecular charge transfer exciton state and compare it with temperature dependent optical absorption spectra measured experimentally, to obtain the parameters of the Frenkel-charge-transfer exciton intermixing. The two Frenkel exciton states are spaced apart by 0.26 eV, and the charge transfer exciton state is 50 meV above the lowest Frenkel exciton. Both Frenkel excitons are strongly mixed with the charge transfer exciton, showing the coupling constant 0.17 eV which agrees with earlier experimental measurements. These results can be used for the proper interpretation of the physical properties of crystalline phthalocyanines.

  9. Steric asymmetry and lambda-doublet propensities in state-to-state rotationally inelastic scattering of NO(2Π1/2) with He

    NASA Astrophysics Data System (ADS)

    de Lange, Marc J. L.; Stolte, Steven; Taatjes, Craig A.; Kłos, Jacek; Groenenboom, Gerrit C.; van der Avoird, Ad

    2004-12-01

    Relative integrated cross sections are measured for rotationally inelastic scattering of NO(2Π1/2), hexapole selected in the upper Λ-doublet level of the ground rotational state (j=0.5), in collisions with He at a nominal energy of 514 cm-1. Application of a static electric field E in the scattering region, directed parallel or antiparallel to the relative velocity vector v, allows the state-selected NO molecule to be oriented with either the N end or the O end towards the incoming He atom. Laser-induced fluorescence detection of the final state of the NO molecule is used to determine the experimental steric asymmetry, SA≡(σv↑↓E-σv↑↑E)/(σv↑↓E+σv↑↑E), which is equal to within a factor of (-1) to the molecular steric effect, Si→f≡(σHe→NO-σHe→ON)/(σHe→NO+σHe→ON). The dependence of the integral inelastic cross section on the incoming Λ-doublet component is also observed as a function of the final rotational (j'), spin-orbit (Ω'), and Λ-doublet (ɛ') state. The measured steric asymmetries are significantly larger than previously observed for NO-Ar scattering, supporting earlier proposals that the repulsive part of the interaction potential is responsible for the steric asymmetry. In contrast to the case of scattering with Ar, the steric asymmetry of NO-He collisions is not very sensitive to the value of Ω'. However, the Λ-doublet propensities are very different for [Ω=0.5(F1)→Ω'=1.5(F2)] and [Ω=0.5(F1)→Ω'=0.5(F1)] transitions. Spin-orbit manifold conserving collisions exhibit a propensity for parity conservation at low Δj, but spin-orbit manifold changing collisions do not show this propensity. In conjunction with the experiments, state-to-state cross sections for scattering of oriented NO(2Π) molecules with He atoms are predicted from close-coupling calculations on restricted coupled-cluster methods including single, double, and noniterated triple excitations [J. Klos, G. Chalasinski, M. T. Berry, R. Bukowski, and

  10. Electric dipole moment function of the X1 Sigma/+/ state of CO - Vibration-rotation matrix elements for transitions of gas laser and astrophysical interest

    NASA Technical Reports Server (NTRS)

    Chackerian, C., Jr.

    1976-01-01

    The electric dipole moment function of the ground electronic state of carbon monoxide has been determined by combining numerical solutions of the radial Schrodinger equation with absolute intensity data of vibration-rotation bands. The derived dipole moment function is used to calculate matrix elements of interest to stellar astronomy and of importance in the carbon monoxide laser.

  11. Changes of crop rotation in Iowa determined from the United States Department of Agriculture, National Agricultural Statistics Service cropland data layer product

    NASA Astrophysics Data System (ADS)

    Stern, Alan J.; Doraiswamy, Paul C.; Raymond Hunt, E.

    2012-01-01

    Crop rotation is one of the important decisions made independently by numerous farm managers, and is a critical variable in models of crop growth and soil carbon. In Iowa and much of the Midwestern United States (US), the typical management decision is to rotate corn and soybean crops for a single field; therefore, the land-cover changes each year even though the total area of agricultural land-use remains the same. The price for corn increased from 2001 to 2010, which increased corn production in Iowa. We tested the hypothesis that the production increase was the result of changes in crop rotation in Iowa using the annual remote sensing classification (the cropland data layer) produced by the United States Department of Agriculture, National Agricultural Statistics Service. It was found that the area planted in corn increased from 4.7 million hectares in 2001 to 5.7 million hectares in 2007, which was correlated with the market price for corn. At the county level, there were differences in how the increase in corn production was accomplished. Northern and central counties had little land to expand cultivation and generally increased corn production by converting to a corn-corn rotation from the standard corn-soybean rotation. Southern counties in Iowa increased corn production by expanding into land that was not under recent cultivation. These changes affect the amount of soil carbon sequestration.

  12. Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC{sup +})

    SciTech Connect

    Luo, Zhihong; Huang, Huang; Chang, Yih-Chung; Zhang, Zheng; Ng, C. Y.; Yin, Qing-Zhu

    2014-10-14

    Titanium carbide and its cation (TiC/TiC{sup +}) have been investigated by the two-color visible (VIS)-ultraviolet (UV) resonance-enhanced photoionization and pulsed field ionization-photoelectron (PFI-PE) methods. Two visible excitation bands for neutral TiC are observed at 16 446 and 16 930 cm{sup −1}. Based on rotational analyses, these bands are assigned as the respective TiC({sup 3}Π{sub 1}) ← TiC(X{sup 3}Σ{sup +}) and TiC({sup 3}Σ{sup +}) ← TiC(X{sup 3}Σ{sup +}) transition bands. This assignment supports that the electronic configuration and term symmetry for the neutral TiC ground state are …7σ{sup 2}8σ{sup 1}9σ{sup 1}3π{sup 4} (X{sup 3}Σ{sup +}). The rotational constant and the corresponding bond distance of TiC(X{sup 3}Σ{sup +}; v″ = 0) are determined to be B{sub 0}″ = 0.6112(10) cm{sup −1} and r{sub 0}″ = 1.695(2) Å, respectively. The rotational analyses of the VIS-UV-PFI-PE spectra for the TiC{sup +}(X; v{sup +} = 0 and 1) vibrational bands show that the electronic configuration and term symmetry for the ionic TiC{sup +} ground state are …7σ{sup 2}8σ{sup 1}3π{sup 4} (X{sup 2}Σ{sup +}) with the v{sup +} = 0 → 1 vibrational spacing of 870.0(8) cm{sup −1} and the rotational constants of B{sub e}{sup +} = 0.6322(28) cm{sup −1}, and α{sub e}{sup +} = 0.0085(28) cm{sup −1}. The latter rotational constants yield the equilibrium bond distance of r{sub e}{sup +} = 1.667(4) Å for TiC{sup +}(X{sup 2}Σ{sup +}). The cleanly rotationally resolved VIS-UV-PFI-PE spectra have also provided a highly precise value of 53 200.2(8) cm{sup −1} [6.5960(1) eV] for the adiabatic ionization energy (IE) of TiC. This IE(TiC) value along with the known IE(Ti) has made possible the determination of the difference between the 0 K bond dissociation energy (D{sub 0}) of TiC{sup +}(X{sup 2}Σ{sup +}) and that of TiC(X{sup 3}Σ{sup +}) to be D{sub 0}(Ti{sup +}−C) − D{sub 0}(Ti−C) = 0.2322(2) eV. Similar to previous experimental

  13. Direct determination of state-to-state rotational energy transfer rate constants via a Raman-Raman double resonance technique: ortho-acetylene in v(2)=1 at 155 K.

    PubMed

    Doménech, José L; Martínez, Raúl Z; Ramos, Angel; Bermejo, Dionisio

    2010-04-21

    A new technique for the direct determination of state-to-state rotational energy transfer rate constants in the gas phase is presented. It is based on two sequential stimulated Raman processes: the first one prepares the sample in a single rotational state of an excited vibrational level, and the second one, using the high resolution quasi-continuous stimulated Raman-loss technique, monitors the transfer of population to other rotational states of the same vibrational level as a function of the delay between the pump and the probe stages. The technique is applied to the odd-J rotational states of v(2)=1 acetylene at 155 K. The experimental layout, data acquisition, retrieval procedures, and numerical treatment are described. The quantity and quality of the data are high enough to allow a direct determination of the state-to-state rate constant matrix from a fit of the experimental data, with the only conditions of detailed balance and of a closed number of states. The matrix obtained from this direct fit is also compared with those obtained using some common fitting and scaling laws.

  14. Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α-Pinene on Silica

    SciTech Connect

    Ho, Junming; Psciuk, Brian T.; Chase, Hilary M.; Rudshteyn, Benjamin; Upshur, Mary Alice; Fu, Li; Thomson, Regan J.; Wang, Hong-Fei; Geiger, Franz M.; Batista, Victor S.

    2016-06-16

    A rotationally fluid state of α-pinene at fused silica/vapor interfaces is revealed by computational and experimental vibrational sum frequency generation (SFG) studies. We report the first assignment of the vibrational modes in the notoriously congested C-H stretching region of α-pinene and identify its bridge methylene group on the four-membered ring ("βCH2") as the origin of its dominant spectral feature. We find that the spectra are perfused with Fermi resonances that need to be accounted for explicitly in the computation of vibrational spectra of strained hydrocarbons such α-pinene. The preferred orientations of α-pinene are consistent with optimization of van der Waals contacts with the silica surface that results in a bimodal distribution of highly fluxional orientations in which the βCH2 group points "towards" or "away from” the surface. The reported findings are particularly relevant to the exposure of α-pinene to primary oxidants in heterogeneous catalytic pathways that exploit α-pinene as a sustainable feedstock for fine chemicals and polymers.

  15. The Sc+NO→ScO+N reaction: Rotational state distribution in ScOX 2Σ+(v″=0)

    NASA Astrophysics Data System (ADS)

    Luc, P.; Vetter, R.

    2001-12-01

    The Sc+NO→ScO+N reaction has been investigated in a beam-gas arrangement, with characterization of ScO products by cw laser-induced fluorescence: absorption versus laser frequency over the A 2Π(v'=1)-X2Σ+(v″=0) band and fluorescence over the A 2Π(v'=1)-X2Σ+(v″=1) one. It leads to the direct determination of the nascent rotational state distribution in the X 2Σ+(v″=0) level of ScO. This distribution is close to a Prior statistical one, with a well-characterized weak "surprisal," indicating that a momentum constraint takes place during the reaction process. In the frame of this statistical distribution, a new accurate value for the dissociation energy of ScO is proposed: D00(ScO)=(6.92±0.01) eV. Spectroscopic data are reported for the A 2Π(v'=1)-X 2Σ+(v=0) band, up to N=98.

  16. Rotation operator approach for the dynamics of non-dissipative multi-state Landau-Zener problems: Exact solutions

    NASA Astrophysics Data System (ADS)

    Ateuafack, M. E.; Diffo, J. T.; Fai, L. C.; Jipdi, M. N.

    2017-01-01

    The paper investigates exact time-dependent analytical solutions of the Landau-Zener (LZ) transitions for spin one-half subjected to classical noise field using rotation operator approach introduced by Zhou and co-authors. The particular case of the LZ model subjected to colored noise field is studied and extended to arbitrary spin magnitude. Transition probabilities are derived regardless of the initial configuration of the system and are found to be functions of the sort for Stokes constant. It is observed that the latter may be completely evaluated provided we have knowledge of the phase difference between noise in x - and y - directions. Transition probabilities are found to depend not only on the LZ parameter and noise frequency, but also on the states involved in the study. In particular, the coherence of the system is sustained for an exceedingly long time when many levels are considered in an atom and if in addition, the LZ parameter tends to unity and the noise' frequency is low.

  17. An approximate global solution of Einstein's equation for a rotating compact source with linear equation of state

    NASA Astrophysics Data System (ADS)

    Cuchí, J. E.; Gil-Rivero, A.; Molina, A.; Ruiz, E.

    2013-07-01

    We use analytic perturbation theory to present a new approximate metric for a rigidly rotating perfect fluid source with equation of state (EOS) ɛ +(1-n)p=ɛ _0. This EOS includes the interesting cases of strange matter, constant density and the fluid of the Wahlquist metric. It is fully matched to its approximate asymptotically flat exterior using Lichnerowicz junction conditions and it is shown to be a totally general matching using Darmois-Israel conditions and properties of the harmonic coordinates. Then we analyse the Petrov type of the interior metric and show first that, in accordance with previous results, in the case corresponding to Wahlquist's metric it can not be matched to the asymptotically flat exterior. Next, that this kind of interior can only be of Petrov types I, D or (in the static case) O and also that the non-static constant density case can only be of type I. Finally, we check that it can not be a source of Kerr's metric.

  18. Vortex patterns in moderately rotating Bose-condensed gas

    NASA Astrophysics Data System (ADS)

    Imran, Mohd; Ahsan, M. A. H.

    2017-02-01

    Using exact diagonalization, we investigate the many-body ground state for regular vortex patterns in a rotating Bose-condensed gas of N spinless particles, confined in a quasi-two-dimensional harmonic trap and interacting repulsively via finite-range Gaussian potential. The N-body Hamiltonian matrix is diagonalized in given subspaces of quantized total angular momentum L z , to obtain the lowest-energy eigenstate. Further, the internal structure of these eigenstates is analyzed by calculating the corresponding conditional probability distribution. Specifically, the quantum mechanically stable as well as unstable states in a co-rotating frame are examined in the moderately rotating regime corresponding to angular momenta 4N≤slant {L}z< 5N for N = 16 bosons. In response to externally impressed rotation, the patterns of singly quantized vortices are formed, shaping into canonical polygons with a central vortex at the trap center. The internal structure of unstable states reveals the mechanism of entry, nucleation and pattern formation of vortices with structural phase transition, as the condensate goes from one stable vortical state to the other. The stable polygonal vortex patterns having discrete p-fold rotational symmetry with p = 5 and p = 6 are observed. The hexagonal vortex pattern with p = 6 symmetry is a precursor to the triangular vortex lattice of singly quantized vortices in the thermodynamic limit. For unstable states, quantum melting of vortex patterns due to uncertainty in positions of individual vortices, is also briefly discussed.

  19. Study of Dark-matter Admixed Neutron Stars Using the Equation of State from the Rotational Curves of Galaxies

    NASA Astrophysics Data System (ADS)

    Rezaei, Z.

    2017-01-01

    In this work, we employ the dark matter equations of state (DMEOSs) obtained from the rotational curves of galaxies as well as the fermionic DMEOS with m=1.0 {GeV} to study the structure of dark-matter admixed neutron stars (DMANSs). Applying the equation of state in the Skyrme framework for the neutron matter (NM), we calculate the mass–radius relation for different DMANSs with various DMEOSs and central pressure of dark matter (DM) to NM ratios. Our results show that for some DMEOSs, the mass–radius relations are in agreement with new observations, e.g., EXO 1745-248, 4U 1608-52, and 4U 1820-30, which are inconsistent with normal neutron stars. We conclude that both DMEOSs and central pressure ratios of DM to NM affect the slope of the mass–radius relation of DMANSs. This is because of the interaction between DM and NM, which leads to gravitationally or self-bound DMANSs. We study the radius of the NM sphere as well as the radius of the DM halo for different DMANSs. The results confirm that, in some cases, a NM sphere with a small radius is surrounded by a halo of DM with a larger radius. Our calculations verify that, due to the different degrees of DM domination in DMANSs, with a value of the visible radius of a star two possible DMANSs with different masses can exist. The gravitational redshift is also calculated for DMANSs with different DMEOSs and central pressure ratios. The results explain that the existence of DM in a DMANS leads to higher values of gravitational redshift of the star.

  20. Rotational spectroscopy as a tool to investigate interactions between vibrational polyads in symmetric top molecules: Low-lying states v(8) <= 2 of methyl cyanide, CH3CN

    SciTech Connect

    Muller, H. S.; Brown, Linda R.; Drouin, B. J.; Pearson, J. C.; Kleiner, Isabelle; Sams, Robert L.; Sung, Keeyoon; Ordu, Matthias H.; Lewen, Frank

    2015-06-01

    Rotational and rovibrational spectra of methyl cyanide were recorded to analyze interactions in low-lying vibrational states and to construct line lists for radio astronomical observations as well as for infrared spectroscopic investigations of planetary atmospheres. The rotational spectra cover large portions of the 36-1627 GHz region. In the infrared (IR), a spectrum was recorded for this study in the region of 2v(8) around 717 cm(-1) with assignments covering 684-765 cm-1. Additional spectra in the vs region were used to validate the analysis.

  1. Effects of rotational states on the c/a ratio in solid hydrogens

    SciTech Connect

    Strzhemechny, Mikhail A.; Hemley, Russell J.

    2015-04-08

    We propose an approach to the problem of lattice distortions at low temperatures and ambient pressure in the solid hydrogens in their rotational ground states that explicitly accounts for the molecular nature of the constituent particles. The model is based on the idea that the second-order rotation-related correction to the ground-state energy depends on the lattice parameters. The calculated ground-state rotation-related contributions, δgs = c/a–(8/3)1/2, are negative for all species, amounting to about –1.5×10–5 for H2 and D2, whereas for HD this contribution is about –0.6×10–3, which is roughly 50 times larger. This substantial difference stems from the fact that the rotational dynamics in the homonuclear solids and in HD differ appreciably. Furthermore, the approach can be generalized to high pressures.

  2. Erratum - the Lowest Surface Brightness Disc Galaxy Known

    NASA Astrophysics Data System (ADS)

    Davies, J. I.; Phillipps, S.; Disney, M. J.

    1988-11-01

    The paper "The lowest surface brightness disc galaxy known' by J.I. Davies, S. Phillipps and M.J. Disney was published in Mon. Not. R. astr. Soc. (1988), 231, 69p. The declination of the object given in section 2 of the paper is incorrect and should be changed to +19^deg^48'23". Thus the object cannot be identified with GP 1444 as in the original paper. To minimize confusion we propose to refer to the low surface brightness galaxy as GP 1444A.

  3. Dynamics of momentum entanglement in lowest-order QED

    SciTech Connect

    Lamata, L.; Leon, J.; Solano, E.

    2006-01-15

    We study the dynamics of momentum entanglement generated in the lowest-order QED interaction between two massive spin-(1/2) charged particles, which grows in time as the two fermions exchange virtual photons. We observe that the degree of generated entanglement between interacting particles with initial well-defined momentum can be infinite. We explain this divergence in the context of entanglement theory for continuous variables, and show how to circumvent this apparent paradox. Finally, we discuss two different possibilities of transforming momentum into spin entanglement, through dynamical operations or through Lorentz boosts.

  4. Far-Infrared Rotational and Fine-Structure Transition Frequencies and Molecular Constants of 14NO and 15NO in the X2Pi (v = 0) State.

    PubMed

    Varberg; Stroh; Evenson

    1999-07-01

    We have made highly accurate measurements of the absorption spectrum of the 14NO and 15NO isotopomers of nitric oxide in the far-infrared. Pure rotational transitions up to J" = 3712 within the 2Pi1/2 and 2Pi3/2 spin components and several 2Pi3/2 <-- 2Pi1/2 fine-structure transitions were recorded within the ground vibrational state. A least-squares fit to these data combined with some lambda-doubling and rotational transitions measured by previous workers has resulted in accurate values for the rotational, fine, and hyperfine parameters of these two isotopomers. Most of the far-infrared transitions reported here have an experimental uncertainty of about 20 kHz and will be useful for astronomers and atmospheric scientists studying this important molecule. The more accurate calculated frequencies will also be useful as spectroscopic calibration standards. Copyright 1999 Academic Press.

  5. Galaxy cluster's rotation

    NASA Astrophysics Data System (ADS)

    Manolopoulou, M.; Plionis, M.

    2017-03-01

    We study the possible rotation of cluster galaxies, developing, testing, and applying a novel algorithm which identifies rotation, if such does exist, as well as its rotational centre, its axis orientation, rotational velocity amplitude, and, finally, the clockwise or counterclockwise direction of rotation on the plane of the sky. To validate our algorithms we construct realistic Monte Carlo mock rotating clusters and confirm that our method provides robust indications of rotation. We then apply our methodology on a sample of Abell clusters with z ≲ 0.1 with member galaxies selected from the Sloan Digital Sky Survey DR10 spectroscopic data base. After excluding a number of substructured clusters, which could provide erroneous indications of rotation, and taking into account the expected fraction of misidentified coherent substructure velocities for rotation, provided by our Monte Carlo simulation analysis, we find that ∼23 per cent of our clusters are rotating under a set of strict criteria. Loosening the strictness of the criteria, on the expense of introducing spurious rotation indications, we find this fraction increasing to ∼28 per cent. We correlate our rotation indicators with the cluster dynamical state, provided either by their Bautz-Morgan type or by their X-ray isophotal shape and find for those clusters showing rotation within 1.5 h^{-1}_{70} Mpc that the significance of their rotation is related to the dynamically younger phases of cluster formation but after the initial anisotropic accretion and merging has been completed. Finally, finding rotational modes in galaxy clusters could lead to the necessity of correcting the dynamical cluster mass calculations.

  6. Rationality, Irrationality and Escalating Behavior in Lowest Unique Bid Auctions

    PubMed Central

    Radicchi, Filippo; Baronchelli, Andrea; Amaral, Luís A. N.

    2012-01-01

    Information technology has revolutionized the traditional structure of markets. The removal of geographical and time constraints has fostered the growth of online auction markets, which now include millions of economic agents worldwide and annual transaction volumes in the billions of dollars. Here, we analyze bid histories of a little studied type of online auctions – lowest unique bid auctions. Similarly to what has been reported for foraging animals searching for scarce food, we find that agents adopt Lévy flight search strategies in their exploration of “bid space”. The Lévy regime, which is characterized by a power-law decaying probability distribution of step lengths, holds over nearly three orders of magnitude. We develop a quantitative model for lowest unique bid online auctions that reveals that agents use nearly optimal bidding strategies. However, agents participating in these auctions do not optimize their financial gain. Indeed, as long as there are many auction participants, a rational profit optimizing agent would choose not to participate in these auction markets. PMID:22279553

  7. Rationality, irrationality and escalating behavior in lowest unique bid auctions.

    PubMed

    Radicchi, Filippo; Baronchelli, Andrea; Amaral, Luís A N

    2012-01-01

    Information technology has revolutionized the traditional structure of markets. The removal of geographical and time constraints has fostered the growth of online auction markets, which now include millions of economic agents worldwide and annual transaction volumes in the billions of dollars. Here, we analyze bid histories of a little studied type of online auctions--lowest unique bid auctions. Similarly to what has been reported for foraging animals searching for scarce food, we find that agents adopt Lévy flight search strategies in their exploration of "bid space". The Lévy regime, which is characterized by a power-law decaying probability distribution of step lengths, holds over nearly three orders of magnitude. We develop a quantitative model for lowest unique bid online auctions that reveals that agents use nearly optimal bidding strategies. However, agents participating in these auctions do not optimize their financial gain. Indeed, as long as there are many auction participants, a rational profit optimizing agent would choose not to participate in these auction markets.

  8. Rotational band structure in 32Mg

    NASA Astrophysics Data System (ADS)

    Crawford, H. L.; Fallon, P.; Macchiavelli, A. O.; Poves, A.; Bader, V. M.; Bazin, D.; Bowry, M.; Campbell, C. M.; Carpenter, M. P.; Clark, R. M.; Cromaz, M.; Gade, A.; Ideguchi, E.; Iwasaki, H.; Langer, C.; Lee, I. Y.; Loelius, C.; Lunderberg, E.; Morse, C.; Richard, A. L.; Rissanen, J.; Smalley, D.; Stroberg, S. R.; Weisshaar, D.; Whitmore, K.; Wiens, A.; Williams, S. J.; Wimmer, K.; Yamamato, T.

    2016-03-01

    There is significant evidence supporting the existence of deformed ground states within the neutron-rich N ≈20 neon, sodium, and magnesium isotopes that make up what is commonly called the "island of inversion." However, the rotational band structures, which are a characteristic fingerprint of a rigid nonspherical shape, have yet to be observed. In this work, we report on a measurement and analysis of the yrast (lowest lying) rotational band in 32Mg up to spin I =6+ produced in a two-step projectile fragmentation reaction and observed using the state-of-the-art γ -ray tracking detector array, GRETINA (γ -ray energy tracking in-beam nuclear array). Large-scale shell-model calculations using the SDPF-U-MIX effective interaction show excellent agreement with the new data. Moreover, a theoretical analysis of the spectrum of rotational states as a function of the pairing gap, together with cranked-shell-model calculations, provides intriguing evidence for a reduction in pairing correlations with increased angular momentum, also in line with the shell-model results.

  9. Rotational Band Structure in 32Mg

    NASA Astrophysics Data System (ADS)

    Crawford, Heather; NSCL E11029 Collaboration Team

    2016-03-01

    There is significant evidence supporting the existence of deformed ground states within the neutron-rich N =20 neon, sodium, and magnesium isotopes that make up what is commonly called the ``Island of Inversion''. However, rotational band structures, a characteristic fingerprint of a rigid non-spherical shape, have yet to be observed. We report on a measurement and analysis of the yrast (lowest lying) rotational band in 32Mg up to spin I = 6+, produced in a two-step projectile fragmentation reaction and observed using the state-of-the-art γ-ray tracking detector array, GRETINA. Large-scale shell model calculations using the SDPF-U-MIX effective interaction show excellent agreement with the new data. Moreover, a theoretical analysis of the spectrum of rotational states as a function of the pairing gap, together with cranked shell model calculations, provides intriguing evidence for a reduction in pairing correlations with increased angular momentum, also in line with the shell-model results. This material is based upon work supported by the U.S. DOE, Office of Science, NP Office under Contract No. DE-AC02-05CH11231 (LBNL). GRETINA was funded by the U.S. DOE Office of Science. Operation of the array at NSCL was supported by NSF.

  10. Rovibrational-state-selected photoionization of acetylene by the two-color IR+VUV scheme: observation of rotationally resolved Rydberg transitions.

    PubMed

    Qian, X-M; Kung, A H; Zhang, Tao; Lau, K C; Ng, C Y

    2003-12-05

    We have demonstrated a rovibrational-state-selected photoionization experiment using an IR laser and high-resolution VUV-synchrotron radiation. The VUV photoionization of acetylene [C2H2(Xtilde; (1)Sigma(+)(g);nu(3)=1,J(')=8 or 10)] prepared by IR excitation reveals three strong autoionizing Rydberg series converging to C2H+2(Xtilde; (2)Pi(u);nu(+)(3)=1) with little ion background interference. Rotational transitions resolved for the Rydberg states provide an estimate of approximately 1.8 ps for their lifetimes. This experiment opens the way for state-selective photoionization studies of polyatomic molecules using VUV-synchrotron radiation.

  11. Rotational, steric, and coriolis effects on the F + HCl --> HF + Cl reaction on the 1(2)A' ground-state surface.

    PubMed

    Defazio, Paolo; Petrongolo, Carlo

    2009-04-23

    We present a quantum study of the reaction F((2)P) + HCl(X(1)Sigma(+)) --> HF(X(1)Sigma(+)) + Cl((2)P) on a recently computed 1(2)A' ground-state surface, considering HCl in the ground vibrational state, with up to 16 rotational quanta j(0). We employ the real wavepacket (WP) and flux methods for calculating coupled-channel (CC) and centrifugal-sudden (CS) initial-state probabilities up to J = 80 and 140, respectively. We also report CC and CS ground-state cross sections and CS excited-state cross sections and discuss the dynamics analyzing WP time evolutions. The HCl rotation highly enhances reaction probabilities and cross sections, as it was previously found for probabilities at J rotation to the F-H---Cl reactive vibration. WP snapshots confirm and explain the HCl rotational effects, because the density into the nearly collinear F-H---Cl product channel increases remarkably with j(0). Finally, our CS rate constant is underestimated with respect to the experiment, pointing out the need of more accurate multisurface and CC calculations.

  12. Autism or autisms? Finding the lowest common denominator.

    PubMed

    Williams, Emily L; Casanova, Manuel F

    2010-01-01

    Previous studies suggest the presence of a minicolumnopathy in autism. Minicolumnar abnormalities as well as certain migratory and proliferative defects, common to autism, may be rooted in the general mechanics of periventricular germinal cell division and maturation. Increased numbers of periventricular germinal cell/radial glia can be mimicked by a variety of different transgenic mouse models and environmental factors. These murine models and environmental factors illustrate how a fairly homogenous neuroanatomical phenotype can diverge at the genetic level. By first defining the lowest common denominator (i.e., the minicolumn) and then examining which pathways are vulnerable to involved genetic and environmental factors, we may gain a greater understanding of the pathophysiologic mechanisms underlying Autism Spectrum Conditions.

  13. Global Analysis of Broadband Rotation and Vibration-Rotation Spectra of Sulfur Dicyanide

    NASA Astrophysics Data System (ADS)

    Kisiel, Zbigniew; Winnewissser, Manfred; Winnewisser, Brenda P.; De Lucia, Frank C.; Tokaryk, Dennis W.; Billinghurst, Brant E.

    2013-06-01

    The successful analysis of the quantum monodromy induced features in the rotational spectrum of the NCNCS molecule prompted a quest for similar behaviour in its vibration-rotation spectrum and several high-resolution FT-IR spectra were recorded on the IFS125HR interferometer at the Canadian Light Source. The sulfur dicyanide, S(CN)_2, molecule is a precursor to NCNCS and the analysis of its spectrum proved to be a prerequisite to a search for the elusive NCNCS transitions. The CLS spectra provided the opportunity to augment the previous extensive analysis of the FASSST rotational spectrum of S(CN)_2 with vibration-rotation data, in particular from the ν_4 fundamental at 121 cm^{-1} and its related hot-band series. A global fit of the two data sets allowed retaining the detailed analysis of the previously reported perturbations in the 3ν_4 triad and 4ν_4 tetrad of states, while allowing for determination of precise energies of all low-lying vibrational states of S(CN)_2. In this way we have determined wavenumbers for five lowest fundamentals of this experimentally difficult molecule and obtained an extensive set of benchmark data for calibration of anharmonic force field calculations of such quantities as the vibration-rotation changes in rotational constants, and anharmonicity coefficients. Comparisons with results of several such calculations are presented. B.P.Winnewisser, et al., Phys. Chem. Chem. Phys. {12}, 8158 (2010). M.Winnewisser et al., 67^th OSU Symposium on Molecular Spectroscopy, The Ohio State University, Ohio 2012, TF-01. Z.Kisiel et al., J. Mol. Spectrosc. {246}, 39 (2007).

  14. A new direct infrared laser absorption method for state-to-state rotational energy transfer in crossed supersonic jets: Experimental results and quantum scattering analysis for Ar+CH4

    NASA Astrophysics Data System (ADS)

    Nesbitt, David J.; Nibler, Joseph W.; Schiffman, Aram; Chapman, William B.; Hutson, Jeremy M.

    1993-06-01

    A new method for measuring state-to-state rotational energy transfer in crossed supersonic beams is described. The method is based on direct absorption of tunable, high-resolution infrared laser light by target molecules collisionally excited into final rotational states. The direct IR absorption approach offers high sensitivity, full quantum state resolution, a Doppler probe of final velocity components, and is applicable to any target molecule that absorbs in the near IR. Preliminary results are presented for Ar+CH4 scattering in crossed supersonic beams at a mean center-of-mass collision energy of 41 meV. Because of the high spectral resolution, the method can readily distinguish rotational fine structure states of A, F, and E symmetry in the tetrahedral group, as well as the much more energetically separated final j states. The results are compared with full quantum close-coupling calculations on two different Ar+CH4 potential energy surfaces. The state-to-state scattering results provide a sensitive measure of the potential anisotropy, and in particular probe the relative magnitudes of the different anisotropic terms in the potential (V3 and V4).

  15. Rotational structure in the near-infrared absorption spectrum of ozone

    NASA Technical Reports Server (NTRS)

    Anderson, Stuart M.; Hupalo, Peter; Mauersberger, Konrad

    1993-01-01

    The lowest energy members of the near-IR absorption bands of ozone possess fine structure which is probably due to the rotation of the molecule in the upper vibronic state, suggesting that this state is metastable. A preliminary analysis of the structures as rotational subbands supports a recent theoretical assignment of the near-IR vibronic features to the 3A2 - 1A1 electronic transition. A binding energy of about 0.1 eV is inferred from the breakoff in the observed structure.

  16. The rotational spectrum of the CH radical in its a 4Sigma(-) state, studied by far-infrared laser magnetic resonance

    NASA Technical Reports Server (NTRS)

    Nelis, Thomas; Brown, John M.; Evenson, Kenneth M.

    1990-01-01

    The CH radical has been detected in its a 4Sigma(-) state by the technique of laser magnetic resonance at far-infrared wavelengths. Spectra relating to different spin components of the first three rotational transitions have been recorded. The molecule was generated either by the reaction of F atoms with CH4, with a trace of added oxygen or by the reaction of O atoms with C2H2. The observed resonances have been analyzed and fitted to determine the parameters of an effective Hamiltonian for a molecule in a 4Sigma state. The principal quantities determined are the rotational constant B0 = 451 138.434(94) MHz and the spin-spin parameter lambda(0) = 2785.83(18) MHz. Proton hyperfine parameters have also been determined.

  17. Rotating Vesta

    NASA Video Gallery

    Astronomers combined 146 exposures taken by NASA's Hubble SpaceTelescope to make this 73-frame movie of the asteroid Vesta's rotation.Vesta completes a rotation every 5.34 hours.› Asteroid and...

  18. Rotational branching ratios and photoelectron angular distributions in resonance enhanced multiphoton ionization of HBr via the F sup 1. Delta. sub 2 Rydberg state

    SciTech Connect

    Wang, K.; McKoy, V. )

    1991-12-01

    Results of theoretical studies of rotational ion distributions in the {ital X} {sup 2}{Pi}{sub 1/2} ground state of HBr{sup +} resulting from (2+1) resonance enhanced multiphoton ionization (REMPI) via the {ital S}(2) branch of the {ital F} {sup 1}{Delta}{sub 2} Rydberg state are reported. These results show a strongly parity-favored ion distribution with about 80% population in the ({minus}) component of the {Lambda} doublet of {ital J}{sup +} rotational levels. The 20% population in the other parity component of the {Lambda} doublet can be seen to be due to odd partial wave contributions to the photoelectron matrix elements which arise primarily from non-atomic-like behavior of the electronic continuum. This, in turn, is due to angular momentum coupling in the photoelectron orbital brought about by the torques of the nonspherical molecular ion potential. We demonstrate that the effect of alignment on these ion distributions, although not large, is important. Photoelectron angular distributions and alignment of the {ital J} levels of the HBr{sup +} ions are also presented. Rotational branching ratios and photoelectron angular distributions resulting from (2+1{prime}) REMPI of HBr via several {ital S} branches of the {ital F} {sup 1}{Delta}{sub 2} state are also shown for near-threshold photoelectron energies.

  19. The Complete Molecular Geometry of Salicyl Aldehyde from Rotational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Dorosh, O.; Bialkowska-Jaworska, E.; Kisiel, Z.; Pszczolkowski, L.; Kanska, M.; Krygowski, T. M.; Maeder, H.

    2013-06-01

    Salicyl aldehyde is a well known planar molecule containing an internal hydrogen bond. In preparing the publication of our previous report of the study of its rotational spectrum we have taken the opportunity to update the structure determination of this molecule to the complete r_e^{SE} geometry. The molecule contains 15 atoms and we have used supersonic expansion FTMW spectroscopy to obtain rotational constants for a total 26 different isotopic species, including all singly substitued species relative to the parent molecule. The ^{13}C and ^{18}O substitutions were measured in natural abundance, while deuterium substitutions were carried out synthetically. The r_e^{SE} determination requires the calculation of vibration-rotation changes in rotational constants from an ab initio anharmonic force field, which necessitates some compromises in the level of calculation for a molecule of the size of salicyl aldehyde. For this reason we studied the five lowest vibrationally excited states, by using the combination of room-temperature mm-wave spectroscopy and waveguide Fourier transform cm-wave spectroscopy. The experimental excited state rotational constants were then used to calibrate the anharmonic force field calculation. The resulting r_e^{SE} geometry is compared with other types of geometry determination possible from this data, with emphasis on the effect of the near zero principal coordinate of the important C_2 atom. Z.Kisiel et al., 61^{st} OSU Symposium on Molecular Spectroscopy, The Ohio State University, Ohio 2006, RI-12.

  20. Three-dimensional Spherical Simulations of Solar Convection. I. Differential Rotation and Pattern Evolution Achieved with Laminar and Turbulent States

    NASA Astrophysics Data System (ADS)

    Miesch, Mark S.; Elliott, Julian R.; Toomre, Juri; Clune, Tom L.; Glatzmaier, Gary A.; Gilman, Peter A.

    2000-03-01

    Rotationally constrained convection possesses velocity correlations that transport momentum and drive mean flows such as differential rotation. The nature of this transport can be very complex in turbulent flow regimes, where large-scale, coherent vorticity structures and mean flows can be established by smaller scale turbulence through inverse cascades. The dynamics of the highly turbulent solar convection zone therefore may be quite different than in early global-scale numerical models, which were limited by computational resources to nearly laminar flows. Recent progress in high-performance computing technology and ongoing helioseismic investigations of the dynamics of the solar interior have motivated us to develop more sophisticated numerical models of global-scale solar convection. Here we report three-dimensional simulations of compressible, penetrative convection in rotating spherical shells in both laminar and turbulent parameter regimes. The convective structure in the laminar case is dominated by ``banana cells,'' but the turbulent case is much more complex, with an intricate, rapidly evolving downflow network in the upper convection zone and an intermittent, plume-dominated structure in the lower convection zone and overshoot region. Convective patterns generally propagate prograde at low latitudes and retrograde at high latitudes relative to the local rotation. The differential rotation profiles show some similarity with helioseismic determinations of the solar rotation but still exhibit significantly more cylindrical alignment. Strong, intermittent, vortical downflow lanes and plumes play an important dynamical role in turbulent flow regimes and are responsible for significant differences relative to laminar flows with regard to momentum and energy transport and to the structure of the overshoot region at the base of the convection zone.

  1. Direct Oxygen Abundances for the Lowest Luminosity LVL Galaxies

    NASA Astrophysics Data System (ADS)

    Berg, Danielle; Skillman, E. D.; Marble, A. R.; van Zee, L.; Engelbracht, C. W.

    2012-01-01

    We present new MMT spectroscopic observations of HII regions in 42 of the lowest luminosity galaxies in the Spitzer Local Volume Legacy (LVL) survey. For 31 of the galaxies in our sample we were able to measure the [OIII] ? auroral line at a strength of 4σ or greater, and thus determine oxygen abundances using the direct method. Direct oxygen abundances were compared to B-band luminosity, 4.5 μm luminosity, and stellar mass to characterize the luminosity-metallicity (L-Z) and mass-metallicity (M-Z) relationships at low-luminosity. We examined a "Combined Select” sample composed of 38 objects, from the present sample and the literature, with direct oxygen abundances and reliable distance determinations (based on the tip of the red giant branch or Cepheid variables). The B-band and 4.5 μm L-Z relationships were found to be 12+log(O/H) = (6.19±0.07) + (-0.12±0.01)MB and 12+log(O/H) = (5.93±0.11) + (-0.11±0.01)M[4.5] with dispersions of σ = 0.17 and σ = 0.14 respectively. Since the slope of the L-Z relationship doesn't seem to vary from the optical to the near-IR, as has been observed in studies of more luminous galaxies, we propose that less extinction due to dust is created in the lowest luminosity galaxies. We subsequently derived a M-Z relationship of 12+log(O/H) = (5.49±0.23) + (0.31±0.03)log M*, with a dispersion of σ = 0.16. None of the relationships seem to hold an advantage with respect to dispersion, supporting the idea of minimized dust. Additionally, the trend of N/O abundance with respect to B-V color and oxygen abundance was examined. Similar to the conclusions of van Zee & Haynes (2006), we find a positive correlation between N/O ratio and B-V color: log(N/O) = 0.92 (B-V) - 1.83. Furthermore, there are no objects with high N/O ratio below 12+log(O/H)=7.9.

  2. Torsion-rotation-vibration effects in the ground and first excited states of methacrolein, a major atmospheric oxidation product of isoprene

    SciTech Connect

    Zakharenko, O.; Motiyenko, R. A.; Aviles Moreno, J.-R.; Huet, T. R.; Jabri, A.; Kleiner, I.

    2016-01-14

    Methacrolein is a major oxidation product of isoprene emitted in the troposphere. New spectroscopy information is provided with the aim to allow unambiguous identification of this complex molecule, characterized by a large amplitude motion associated with the methyl top. State-of-the-art millimeter-wave spectroscopy experiments coupled to quantum chemical calculations have been performed. For the most stable s-trans conformer of atmospheric interest, the torsional and rotational structures have been characterized for the ground state, the first excited methyl torsional state (ν{sub 27}), and the first excited skeletal torsional state (ν{sub 26}). The inverse sequence of A and E tunneling sub-states as well as anomalous A-E splittings observed for the rotational lines of v{sub 26} = 1 state clearly indicates a coupling between methyl torsion and skeletal torsion. A comprehensive set of molecular parameters has been obtained. The far infrared spectrum of Durig et al. [Spectrochim. Acta, Part A 42, 89–103 (1986)] was reproduced, and a Fermi interaction between ν{sub 25} and 2ν{sub 27} was evidenced.

  3. Fuzzy logic control of rotating drum bioreactor for improved production of amylase and protease enzymes by Aspergillus oryzae in solid-state fermentation.

    PubMed

    Sukumprasertsri, Monton; Unrean, Pornkamol; Pimsamarn, Jindarat; Kitsubun, Panit; Tongta, Anan

    2013-03-01

    In this study, we compared the performance of two control systems, fuzzy logic control (FLC) and conventional control (CC). The control systems were applied for controlling temperature and substrate moisture content in a solidstate fermentation for the biosynthesis of amylase and protease enzymes by Aspergillus oryzae. The fermentation process was achieved in a 200 L rotating drum bioreactor. Three factors affecting temperature and moisture content in the solid-state fermentation were considered. They were inlet air velocity, speed of the rotating drum bioreactor, and spray water addition. The fuzzy logic control system was designed using four input variables: air velocity, substrate temperature, fermentation time, and rotation speed. The temperature was controlled by two variables, inlet air velocity and rotational speed of bioreactor, while the moisture content was controlled by spray water. Experimental results confirmed that the FLC system could effectively control the temperature and moisture content of substrate better than the CC system, resulting in an increased enzyme production by A. oryzae. Thus, the fuzzy logic control is a promising control system that can be applied for enhanced production of enzymes in solidstate fermentation.

  4. Crystal structure of release factor RF3 trapped in the GTP state on a rotated conformation of the ribosome

    SciTech Connect

    Zhou, Jie; Lancaster, Laura; Trakhanov, Sergei; Noller, Harry F.

    2012-03-26

    The class II release factor RF3 is a GTPase related to elongation factor EF-G, which catalyzes release of class I release factors RF1 and RF2 from the ribosome after termination of protein synthesis. The 3.3 {angstrom} crystal structure of the RF3 {center_dot} GDPNP {center_dot} ribosome complex provides a high-resolution description of interactions and structural rearrangements that occur when binding of this translational GTPase induces large-scale rotational movements in the ribosome. RF3 induces a 7{sup o} rotation of the body and 14{sup o} rotation of the head of the 30S ribosomal subunit, and itself undergoes inter- and intradomain conformational rearrangements. We suggest that ordering of critical elements of switch loop I and the P loop, which help to form the GTPase catalytic site, are caused by interactions between the G domain of RF3 and the sarcin-ricin loop of 23S rRNA. The rotational movements in the ribosome induced by RF3, and its distinctly different binding orientation to the sarcin-ricin loop of 23S rRNA, raise interesting implications for the mechanism of action of EF-G in translocation.

  5. Production of cold beams of ND{sub 3} with variable rotational state distributions by electrostatic extraction of He and Ne buffer-gas-cooled beams

    SciTech Connect

    Twyman, Kathryn S.; Bell, Martin T.; Heazlewood, Brianna R.; Softley, Timothy P.

    2014-07-14

    The measurement of the rotational state distribution of a velocity-selected, buffer-gas-cooled beam of ND{sub 3} is described. In an apparatus recently constructed to study cold ion-molecule collisions, the ND{sub 3} beam is extracted from a cryogenically cooled buffer-gas cell using a 2.15 m long electrostatic quadrupole guide with three 90° bends. (2+1) resonance enhanced multiphoton ionization spectra of molecules exiting the guide show that beams of ND{sub 3} can be produced with rotational state populations corresponding to approximately T{sub rot} = 9–18 K, achieved through manipulation of the temperature of the buffer-gas cell (operated at 6 K or 17 K), the identity of the buffer gas (He or Ne), or the relative densities of the buffer gas and ND{sub 3}. The translational temperature of the guided ND{sub 3} is found to be similar in a 6 K helium and 17 K neon buffer-gas cell (peak kinetic energies of 6.92(0.13) K and 5.90(0.01) K, respectively). The characterization of this cold-molecule source provides an opportunity for the first experimental investigations into the rotational dependence of reaction cross sections in low temperature collisions.

  6. Measurement of the J = 1-0 pure rotational transition in excited vibrational states of X1Σ thorium (II) oxide, ThO

    NASA Astrophysics Data System (ADS)

    Long, B. E.; Novick, Stewart E.; Cooke, S. A.

    2014-08-01

    Thorium metal has been ablated by a Nd:YAG laser in the presence of oxygen and argon. The chemical products of this reaction have been entrained in supersonic pulses of argon gas and examined using Fourier transform microwave spectroscopy. One reaction product is thorium (II) oxide and for this species the J = 1-0 pure rotational transition has been recorded in newly observed vibrational states ν=8 through ν=15. Combining this new data, with that of a previous study [1], has allowed for the rotational constants to be re-determined with higher precision. Analysis of the relative intensities of the observed transitions suggests a vibrational temperature in our experiment of approximately 2500 ± 300 K.

  7. Rotational testing.

    PubMed

    Furman, J M

    2016-01-01

    The natural stimulus for the semicircular canals is rotation of the head, which also might stimulate the otolith organs. Vestibular stimulation usually induces eye movements via the vestibulo-ocular reflex (VOR). The orientation of the subject with respect to the axis of rotation and the orientation of the axis of rotation with respect to gravity together determine which labyrinthine receptors are stimulated for particular motion trajectories. Rotational testing usually includes the measurement of eye movements via a video system but might use a subject's perception of motion. The most common types of rotational testing are whole-body computer-controlled sinusoidal or trapezoidal stimuli during earth-vertical axis rotation (EVAR), which stimulates primarily the horizontal semicircular canals bilaterally. Recently, manual impulsive rotations, known as head impulse testing (HIT), have been developed to assess individual horizontal semicircular canals. Most types of rotational stimuli are not used routinely in the clinical setting but may be used in selected research environments. This chapter will discuss clinically relevant rotational stimuli and several types of rotational testing that are used primarily in research settings.

  8. (p,q) deformations and (p,q)-vector coherent states of the Jaynes-Cummings model in the rotating wave approximation

    SciTech Connect

    Ben Geloun, Joseph; Govaerts, Jan; Hounkonnou, M. Norbert

    2007-03-15

    Classes of (p,q) deformations of the Jaynes-Cummings model in the rotating wave approximation are considered. Diagonalization of the Hamiltonian is performed exactly, leading to useful spectral decompositions of a series of relevant operators. The latter include ladder operators acting between adjacent energy eigenstates within two separate infinite discrete towers, except for a singleton state. These ladder operators allow for the construction of (p,q)-deformed vector coherent states. Using (p,q) arithmetics, explicit and exact solutions to the associated moment problem are displayed, providing new classes of coherent states for such models. Finally, in the limit of decoupled spin sectors, our analysis translates into (p,q) deformations of the supersymmetric harmonic oscillator, such that the two supersymmetric sectors get intertwined through the action of the ladder operators as well as in the associated coherent states.

  9. Observation of b2 symmetry vibrational levels of the SO2C 1B2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants

    DOE PAGES

    Park, G. Barratt; Jiang, Jun; Saladrigas, Catherine A.; ...

    2016-04-14

    Here, the C 1B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X~ state are vibronically forbidden. We use IR-UV double resonance to observe the b2 vibrational levels of the C state below 1600 cm–1 of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results from the double-minimum potential. In addition, itmore » allows us to deperturb the strong c-axis Coriolis interactions between levels of a1 and b2 vibrational symmetry, and to determine accurately the vibrational dependence of the rotational constants in the distorted C electronic state.« less

  10. Observation of b2 symmetry vibrational levels of the SO2 C̃ (1)B2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants.

    PubMed

    Park, G Barratt; Jiang, Jun; Saladrigas, Catherine A; Field, Robert W

    2016-04-14

    The C̃ (1)B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X̃ state are vibronically forbidden. We use IR-UV double resonance to observe the b2 vibrational levels of the C̃ state below 1600 cm(-1) of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results from the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a1 and b2 vibrational symmetry and to determine accurately the vibrational dependence of the rotational constants in the distorted C̃ electronic state.

  11. Accurate rotational constant and bond lengths of hexafluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio calculations.

    PubMed

    Den, Takuya S; Frey, Hans-Martin; Leutwyler, Samuel

    2014-11-21

    The gas-phase rotational motion of hexafluorobenzene has been measured in real time using femtosecond (fs) time-resolved rotational Raman coherence spectroscopy (RR-RCS) at T = 100 and 295 K. This four-wave mixing method allows to probe the rotation of non-polar gas-phase molecules with fs time resolution over times up to ∼5 ns. The ground state rotational constant of hexafluorobenzene is determined as B0 = 1029.740(28) MHz (2σ uncertainty) from RR-RCS transients measured in a pulsed seeded supersonic jet, where essentially only the v = 0 state is populated. Using this B0 value, RR-RCS measurements in a room temperature gas cell give the rotational constants Bv of the five lowest-lying thermally populated vibrationally excited states ν7/8, ν9, ν11/12, ν13, and ν14/15. Their Bv constants differ from B0 by between -1.02 MHz and +2.23 MHz. Combining the B0 with the results of all-electron coupled-cluster CCSD(T) calculations of Demaison et al. [Mol. Phys. 111, 1539 (2013)] and of our own allow to determine the C-C and C-F semi-experimental equilibrium bond lengths re(C-C) = 1.3866(3) Å and re(C-F) = 1.3244(4) Å. These agree with the CCSD(T)/wCVQZ re bond lengths calculated by Demaison et al. within ±0.0005 Å. We also calculate the semi-experimental thermally averaged bond lengths rg(C-C)=1.3907(3) Å and rg(C-F)=1.3250(4) Å. These are at least ten times more accurate than two sets of experimental gas-phase electron diffraction rg bond lengths measured in the 1960s.

  12. Effects of rotation on the sleep state-dependent midlatency auditory evoked P50 potential in the human

    NASA Technical Reports Server (NTRS)

    Dornhoffer, John L.; Mamiya, N.; Bray, P.; Skinner, Robert D.; Garcia-Rill, Edgar

    2002-01-01

    Sopite syndrome, characterized by loss of initiative, sensitivity to normally innocuous sensory stimuli, and impaired concentration amounting to a sensory gating deficit, is commonly associated with Space Motion Sickness (SMS). The amplitude of the P50 potential is a measure of level of arousal, and a paired-stimulus paradigm can be used to measure sensory gating. We used the rotary chair to elicit the sensory mismatch that occurs with SMS by overstimulating the vestibular apparatus. The effects of rotation on the manifestation of the P50 midlatency auditory evoked response were then assessed as a measure of arousal and distractibility. Results showed that rotation-induced motion sickness produced no change in the level of arousal but did produce a significant deficit in sensory gating, indicating that some of the attentional and cognitive deficits observed with SMS may be due to distractibility induced by decreased habituation to repetitive stimuli.

  13. Efficient entanglement concentration of arbitrary unknown less-entangled three-atom W states via photonic Faraday rotation in cavity QED

    NASA Astrophysics Data System (ADS)

    Cao, Cong; Fan, Ling; Chen, Xi; Duan, Yu-Wen; Wang, Tie-Jun; Zhang, Ru; Wang, Chuan

    2017-04-01

    We propose an efficient entanglement concentration protocol (ECP) for nonlocal three-atom systems in an arbitrary unknown less-entangled W state, resorting to the Faraday rotation of photonic polarization in cavity quantum electrodynamics and the systematic concentration method. In the first step of the present ECP, one party in quantum communication performs a parity-check measurement on her two atoms in two three-atom systems for dividing the composite six-atom systems into two groups. In the first group, the three parties will obtain some three-atom systems in a less-entangled state with two unknown coefficients. In the second group, they will obtain some less-entangled two-atom systems. In the second step of the ECP, the three parties can obtain a subset of three-atom systems in the standard maximally entangled W state by exploiting the above three-atom and two-atom systems. Moreover, the preserved systems in the failed instances can be used as the resource for the entanglement concentration in the next round. The total success probability of the ECP can therefore be largely increased by iterating the entanglement concentration process several rounds. The distinct feature of our ECP is that we can concentrate arbitrary unknown atomic entangled W states via photonic Faraday rotation, and thus it may be universal and useful for entanglement concentration in future quantum communication network.

  14. Rotational spectra of methyl ethyl and methyl propyl nitrosamines. Conformational assignment, internal rotation and quadrupole coupling

    NASA Astrophysics Data System (ADS)

    Walker, A. R. Hight; Lou, Qi; Bohn, Robert K.; Novick, Stewart E.

    1995-02-01

    A structural determination of two carcinogenic nitrosamines, methyl ethyl and methyl propyl nitrosamine, was performed. Microwave spectra were gathered from both a Stark cell spectrometer and a pulsed jet Fabry-Perot Fourier transform microwave spectrometer. Each rotational transition is split into quadrupole hyperfine components by two nitrogen nuclei. This quadrupole pattern is doubled by a low barrier methyl rotor which produces resolvable A and E states. Rotational spectra were assigned for one conformer of methyl ethyl nitrosamine and two conformers of methyl propyl nitrosamine. The lowest energy conformers of each compound, according to empirical force field calculations, were assigned. The structure found for methyl ethyl nitrosamine has the nitrosyl oxygen on the methyl side with the terminal methyl group of the ethyl chain in the gauche position (OMG). Both conformers of methyl propyl nitrosamine have the same skeletal structure as the methyl ethyl compound; one conformer has the terminal methyl of the propyl group in the anti position (OMGA) while the other conformer has this methyl in the gauche position (OMGG -). Rotational constants and quadrupole coupling constants are reported for each assigned species. A barrier to internal rotation of the N-methyl group in each compound is also reported.

  15. Sigma meson and lowest possible glueball candidate in an extended linear {sigma} model

    SciTech Connect

    Mukherjee, Tamal K.; Huang Mei; Yan Qishu

    2012-10-23

    We formulate an extended linear {sigma} model of a quarkonia nonet and a tetraquark nonet as well as a complex iso-singlet (glueball) field to study the low-lying scalar meson. Chiral symmetry and U{sub A}(1) symmetry and their breaking play important role to shape the scalar meson spectrum in our work. Based on our study we will comment on what may be the mass of the lowest possible scalar and pseudoscalar glueball states. We will also discuss on what may be the nature of the sigma or f{sub 0}(600) meson.

  16. Rotationally resolved S1<-- S0 electronic spectra of fluorene, carbazole, and dibenzofuran: evidence for Herzberg-Teller coupling with the S2 state.

    PubMed

    Yi, John T; Alvarez-Valtierra, Leonardo; Pratt, David W

    2006-06-28

    Rotationally resolved fluorescence excitation spectra of the S1 <-- S0 origin bands and higher vibronic bands of fluorene (FLU), carbazole (CAR), and dibenzofuran (DBF) have been observed and assigned. Analyses of these data show that replacement of the CH2 group in FLU with a NH group in CAR and an O atom in DBF produces only localized changes in structure, in the ground state. But the three molecules exhibit different changes in geometry when they are excited by light. The S1 states of the three molecules also are electronically very different. The S1 <-- S0 transition moments of CAR and DBF are parallel to the C2 symmetry axis whereas the corresponding transition moment in FLU is perpendicular to this axis. Herzberg-Teller coupling involving the S2 state also has been observed in the spectra of higher vibronic bands of CAR and DBF. Possible reasons for these behaviors are discussed.

  17. Rotationally resolved S1<--S0 electronic spectra of fluorene, carbazole, and dibenzofuran: Evidence for Herzberg-Teller coupling with the S2 state

    NASA Astrophysics Data System (ADS)

    Yi, John T.; Alvarez-Valtierra, Leonardo; Pratt, David W.

    2006-06-01

    Rotationally resolved fluorescence excitation spectra of the S1←S0 origin bands and higher vibronic bands of fluorene (FLU), carbazole (CAR), and dibenzofuran (DBF) have been observed and assigned. Analyses of these data show that replacement of the CH2 group in FLU with a NH group in CAR and an O atom in DBF produces only localized changes in structure, in the ground state. But the three molecules exhibit different changes in geometry when they are excited by light. The S1 states of the three molecules also are electronically very different. The S1←S0 transition moments of CAR and DBF are parallel to the C2 symmetry axis whereas the corresponding transition moment in FLU is perpendicular to this axis. Herzberg-Teller coupling involving the S2 state also has been observed in the spectra of higher vibronic bands of CAR and DBF. Possible reasons for these behaviors are discussed.

  18. (1+1) Resonant Enhanced Multiphoton Ionization Via the A 2 Sigma(+) State of NO: Ionic Rotational Branching Ratios and Their Intensity Dependence

    DTIC Science & Technology

    1988-02-01

    studies of diatomic mole- " atomic -like" model, in which the 3sa Rydberg state jc~ts a cules (H2, NO, CO, N2, 12),"" exploiting their less con...the PES detectoes have been refined to a point more complex and that the " atomic " picture may be mnade-P where the rotational structure of the ion can...I wave is pre- basis set.2 dicted to be dominant in an atomic -like model, and hence Finally, the Mi-resolved photoelectron distribution AN is even

  19. Rotational frequencies of transition metal hydrides for astrophysical searches in the far-infrared

    NASA Technical Reports Server (NTRS)

    Brown, John M.; Beaton, Stuart P.; Evenson, Kenneth M.

    1993-01-01

    Accurate frequencies for the lowest rotational transitions of five transition metal hydrides (CrH, FeH, CoH, NiH, and CuH) in their ground electronic states are reported to help the identification of these species in astrophysical sources from their far-infrared spectra. Accurate frequencies are determined in two ways: for CuH, by calculation from rotational constants determined from higher J transitions with an accuracy of 190 kHz; for the other species, by extrapolation to zero magnetic field from laser magnetic resonance spectra with an accuracy of 0.7 MHz.

  20. Unsteady Aerodynamic Response of Oscillating Contra-Rotating Annular Cascades Part II: Numerical Study

    NASA Astrophysics Data System (ADS)

    Nishino, Ryohei; Namba, Masanobu

    The unsteady aerodynamic force and work for contra-rotating annular cascades of oscillating blades are numerically investigated. A comparison among frequency components of unsteady blade loadings on oscillating blades and stationary blades in relative rotational motion is conducted. It is proved that the state of generated acoustic duct mode of the lowest order is a key factor governing the aeroacoustic interaction between the blade rows. The effect of the neighboring blade row on the aerodynamic force and work is never small and will make substantial modifications to the flutter boundaries of an isolated blade row.

  1. Rotating Wavepackets

    ERIC Educational Resources Information Center

    Lekner, John

    2008-01-01

    Any free-particle wavepacket solution of Schrodinger's equation can be converted by differentiations to wavepackets rotating about the original direction of motion. The angular momentum component along the motion associated with this rotation is an integral multiple of [h-bar]. It is an "intrinsic" angular momentum: independent of origin and…

  2. Unifying the rotational and permutation symmetry of nuclear spin states: Schur-Weyl duality in molecular physics.

    PubMed

    Schmiedt, Hanno; Jensen, Per; Schlemmer, Stephan

    2016-08-21

    In modern physics and chemistry concerned with many-body systems, one of the mainstays is identical-particle-permutation symmetry. In particular, both the intra-molecular dynamics of a single molecule and the inter-molecular dynamics associated, for example, with reactive molecular collisions are strongly affected by selection rules originating in nuclear-permutation symmetry operations being applied to the total internal wavefunctions, including nuclear spin, of the molecules involved. We propose here a general tool to determine coherently the permutation symmetry and the rotational symmetry (associated with the group of arbitrary rotations of the entire molecule in space) of molecular wavefunctions, in particular the nuclear-spin functions. Thus far, these two symmetries were believed to be mutually independent and it has even been argued that under certain circumstances, it is impossible to establish a one-to-one correspondence between them. However, using the Schur-Weyl duality theorem we show that the two types of symmetry are inherently coupled. In addition, we use the ingenious representation-theory technique of Young tableaus to represent the molecular nuclear-spin degrees of freedom in terms of well-defined mathematical objects. This simplifies the symmetry classification of the nuclear wavefunction even for large molecules. Also, the application to reactive collisions is very straightforward and provides a much simplified approach to obtaining selection rules.

  3. Unifying the rotational and permutation symmetry of nuclear spin states: Schur-Weyl duality in molecular physics

    NASA Astrophysics Data System (ADS)

    Schmiedt, Hanno; Jensen, Per; Schlemmer, Stephan

    2016-08-01

    In modern physics and chemistry concerned with many-body systems, one of the mainstays is identical-particle-permutation symmetry. In particular, both the intra-molecular dynamics of a single molecule and the inter-molecular dynamics associated, for example, with reactive molecular collisions are strongly affected by selection rules originating in nuclear-permutation symmetry operations being applied to the total internal wavefunctions, including nuclear spin, of the molecules involved. We propose here a general tool to determine coherently the permutation symmetry and the rotational symmetry (associated with the group of arbitrary rotations of the entire molecule in space) of molecular wavefunctions, in particular the nuclear-spin functions. Thus far, these two symmetries were believed to be mutually independent and it has even been argued that under certain circumstances, it is impossible to establish a one-to-one correspondence between them. However, using the Schur-Weyl duality theorem we show that the two types of symmetry are inherently coupled. In addition, we use the ingenious representation-theory technique of Young tableaus to represent the molecular nuclear-spin degrees of freedom in terms of well-defined mathematical objects. This simplifies the symmetry classification of the nuclear wavefunction even for large molecules. Also, the application to reactive collisions is very straightforward and provides a much simplified approach to obtaining selection rules.

  4. The rotation-vibration structure of the SO2 C̃(1)B2 state explained by a new internal coordinate force field.

    PubMed

    Jiang, Jun; Park, G Barratt; Field, Robert W

    2016-04-14

    A new quartic force field for the SO2 C̃(1)B2 state has been derived, based on high resolution data from S(16)O2 and S(18)O2. Included are eight b2 symmetry vibrational levels of S(16)O2 reported in the first paper of this series [G. B. Park et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C̃ state vibrational levels, are well reproduced using our force field. Because the two stretching modes of the C̃ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C̃ state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and Xiao [J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm(-1). Based on our force field, the structure of the Coriolis interactions in the C̃ state of SO2 is also discussed. We identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, νβ (which correlates with the antisymmetric stretching mode in our assignment scheme).

  5. The rotation-vibration structure of the SO2 C1B2 state explained by a new internal coordinate force field

    DOE PAGES

    Jiang, Jun; Park, G. Barratt; Field, Robert W.

    2016-04-14

    A new quartic force field for the SO2 C~1B2 state has been derived, based on high resolution data from S16O2 and S18O2. Included are eight b2 symmetry vibrational levels of S16O2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C~ state vibrational levels, are well reproduced using our force field. Because the two stretching modes of the C~ state are strongly coupled via Fermi-133more » interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm–1. Based on our force field, the structure of the Coriolis interactions in the C~ state of SO2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, νβ (which correlates with the antisymmetric stretching mode in our assignment scheme).« less

  6. The rotation-vibration structure of the SO2 C ˜ 1B2 state explained by a new internal coordinate force field

    NASA Astrophysics Data System (ADS)

    Jiang, Jun; Park, G. Barratt; Field, Robert W.

    2016-04-01

    A new quartic force field for the SO2 C ˜ 1B2 state has been derived, based on high resolution data from S16O2 and S18O2. Included are eight b2 symmetry vibrational levels of S16O2 reported in the first paper of this series [G. B. Park et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ˜ state vibrational levels, are well reproduced using our force field. Because the two stretching modes of the C ˜ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C ˜ state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and Xiao [J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm-1. Based on our force field, the structure of the Coriolis interactions in the C ˜ state of SO2 is also discussed. We identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, νβ (which correlates with the antisymmetric stretching mode in our assignment scheme).

  7. Supergranulation rotation

    NASA Astrophysics Data System (ADS)

    Schou, Jesper; Beck, John G.

    2001-01-01

    Simple convection models estimate the depth of supergranulation at approximately 15,000 km which suggests that supergranules should rotate at the rate of the plasma in the outer 2% of the Sun by radius. Previous measurements (Snodgrass & Ulrich, 1990; Beck & Schou, 2000) found that supergranules rotate significantly faster than this, with a size-dependent rotation rate. We expand on previous work and show that the torsional oscillation signal seen in the supergranules tracks that obtained for normal modes. We also find that the amplitudes and lifetimes of the supergranulation are size dependent.

  8. Exponential Decay of the Vorticity in the Steady-State Flow of a Viscous Liquid Past a Rotating Body

    NASA Astrophysics Data System (ADS)

    Deuring, Paul; Galdi, Giovanni P.

    2016-07-01

    Consider the flow of a Navier-Stokes liquid past a body rotating with a prescribed constant angular velocity, {ω}, and assume that the motion is steady with respect to a body-fixed frame. In this paper we show that the vorticity field associated to every "weak" solution corresponding to data of arbitrary "size" ( Leray Solution) must decay exponentially fast outside the wake region at sufficiently large distances from the body. Our result improves and generalizes in a non-trivial way famous results by Clark (Indiana Univ Math J 20:633-654, 1971) and Babenko and Vasil'ev (J Appl Math Mech 37:651-665, 1973) obtained in the case {ω=0}.

  9. Influence of impurity and recycling on high-β steady-state plasmas sustained by rotating magnetic fields current drive

    NASA Astrophysics Data System (ADS)

    Guo, H. Y.; Grossnickle, J. A.; Hoffman, A. L.; Vlases, G. C.

    2009-06-01

    A new upgrade of the Translation, Confinement, and Sustainment (TCS) device, TCSU, has been built to form and sustain high temperature compact toroids (CT), known as Field Reversed Configurations, using Rotating Magnetic Fields (RMF). In TCS the plasma temperature was limited to several 10s of eV due to high impurity content. These impurities are greatly reduced in TCSU by using advanced plasma chamber and helium glow discharge cleaning. Reducing impurity radiation, when coupled with reduced overall recycling, enabled the plasma to enter into a new, collisionless regime with temperatures well over 200 eV, substantially exceeding the radiation barrier. This is a first for CTs at low input power density. This was achieved using the simple even-parity RMF drive (despite transient opening of field lines by the RMF) because the associated energy loss is sheath-limited, coupled with the low edge density resulting from the RMF pinch effect.

  10. Microscopic study of the superconducting state of the iron pnictide RbFe2As2 via muon spin rotation

    NASA Astrophysics Data System (ADS)

    Shermadini, Z.; Kanter, J.; Baines, C.; Bendele, M.; Bukowski, Z.; Khasanov, R.; Klauss, H.-H.; Luetkens, H.; Maeter, H.; Pascua, G.; Batlogg, B.; Amato, A.

    2010-10-01

    A study of the temperature and field dependence of the penetration depth λ of the superconductor RbFe2As2(Tc=2.52K) was carried out by means of muon-spin rotation measurements. In addition to the zero-temperature value of the penetration depth λ(0)=267(5)nm , a determination of the upper critical field Bc2(0)=2.6(2)T was obtained. The temperature dependence of the superconducting carrier concentration is discussed within the framework of a multigap scenario. Compared to the other “122” systems which exhibit much higher Fermi level, a strong reduction in the large gap BCS ratio 2Δ/kBTc is observed. This is interpreted as a consequence of the absence of interband processes. Indications of possible pair-breaking effect are also discussed.

  11. Rotational excitation of symmetric top molecules by collisions with atoms: Close coupling, coupled states, and effective potential calculations for NH3-He

    NASA Technical Reports Server (NTRS)

    Green, S.

    1976-01-01

    The formalism for describing rotational excitation in collisions between symmetric top rigid rotors and spherical atoms is presented both within the accurate quantum close coupling framework and also the coupled states approximation of McGuire and Kouri and the effective potential approximation of Rabitz. Calculations are reported for thermal energy NH3-He collisions, treating NH3 as a rigid rotor and employing a uniform electron gas (Gordon-Kim) approximation for the intermolecular potential. Coupled states are found to be in nearly quantitative agreement with close coupling results while the effective potential method is found to be at least qualitatively correct. Modifications necessary to treat the inversion motion in NH3 are discussed.

  12. A Seat of One's Own: Class Size Reduction in the Lowest Performing Schools in New York City

    ERIC Educational Resources Information Center

    Campaign for Fiscal Equity, Inc., 2007

    2007-01-01

    This report examines the class size conditions in New York City's lowest performing schools--the 408 Schools in Need of Improvement (SINI) or Schools Requiring Academic Progress (SRAP) identified by the state. This report examines a detailed analysis of class size and enrollment data for each grade in each of these schools and determines how many…

  13. Rotational Energy.

    ERIC Educational Resources Information Center

    Lockett, Keith

    1988-01-01

    Demonstrates several objects rolling down a slope to explain the energy transition among potential energy, translational kinetic energy, and rotational kinetic energy. Contains a problem from Galileo's rolling ball experiment. (YP)

  14. Solar rotation.

    NASA Astrophysics Data System (ADS)

    Dziembowski, W.

    Sunspot observations made by Johannes Hevelius in 1642 - 1644 are the first ones providing significant information about the solar differential rotation. In modern astronomy the determination of the rotation rate is done in a routine way by measuring positions of various structures on the solar surface as well as by studying the Doppler shifts of spectral lines. In recent years a progress in helioseismology enabled determination of the rotation rate in the layers inaccessible for direct observations. There are still uncertainties concerning, especially, the temporal variations of the rotation rate and its behaviour in the radiative interior. We are far from understanding the observations. Theoretical works have not yet resulted in a satisfactory model for the angular momentum transport in the convective zone.

  15. Rotation of methyl radicals in a solid argon matrix

    NASA Astrophysics Data System (ADS)

    Popov, Evgeny; Kiljunen, Toni; Kunttu, Henrik; Eloranta, Jussi

    2007-04-01

    Electron spin resonance (ESR) measurements were carried out to study the rotation of methyl radicals (CH3) in a solid argon matrix at 14-35K temperatures. The radicals were produced by dissociating methane by plasma bursts generated either by a focused 193nm laser radiation or a radio frequency discharge device during the gas condensation on the substrate. The ESR spectrum exhibits axial symmetry at the lowest temperature and is ascribed to ground state molecules with symmetric total nuclear spin function I =3/2. The hyperfine anisotropy (A‖-A⊥) was found to be -0.01mT, whereas that of the g value was 2.5×10-5. The anisotropy is observed for the first time in Ar and is manifested by the splitting of the low-field transition. Elevation of temperature leads reversibly to the appearance of excited state contribution having antisymmetric I=1/2. As a function of the sample temperature, the relative intensities of symmetric and antisymmetric spin states corresponding to ground and excited rotor states, respectively, proton hyperfine and electron g-tensor components, and spin-lattice relaxation rates were determined by a numerical fitting procedure. The experimental observations were interpreted in terms of a free rotation about the C3 axis and a thermal activation of the C2-type rotations above 15K. The ground and excited rotational state energy levels were found to be separated by 11.2cm-1 and to exhibit significantly different spin-lattice coupling. A crystal field model has been applied to evaluate the energy levels of the hindered rotor in the matrix, and crystal field parameter ɛ4=-200cm-1, corresponding to a 60cm-1 effective potential barrier for rotation of the C3 axis, was obtained.

  16. The role of symmetry and optical selection rules in revealing the molecular structure of the lowest Rydberg and ionic states of the 1,4-diazabicyclo[2.2.2]octane-Arn (n=1,2,3) van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Belcher, David E.; Watkins, Mark J.; Tonge, Nicola; Cockett, Martin C. R.

    2004-05-01

    The 1,4-diazabicyclo[2.2.2]octane-Arn (n=1,2,3) van der Waals complexes (DABCO-Arn) have been investigated using a combination of (1+1') resonance enhanced multiphoton ionization (REMPI) and zero electron kinetic energy (ZEKE) spectroscopy. The additivity of the spectral shifts observed in both REMPI and ZEKE spectra, taken together with analysis of vibrational structure, suggest that in both DABCO-Ar and DABCO-Ar2 the argon atoms bind in equivalent equatorial (face) locations between two adjacent (CH2)2 bridges. However, the cumulative evidence from both REMPI and ZEKE spectra, together with ab initio results, suggests that the DABCO-Ar3 complex does not revert to D3h symmetry, but rather adopts a C2v structure in which all three argon atoms bind to one side of the DABCO framework. The exceptionally low wave-number vibrational structure observed in the REMPI spectra suggest that the van der Waals interaction in the excited state is extremely weak. However, ionization necessarily increases the strength of the interaction by virtue of the introduction of charge-induced dipole forces, as revealed by a consistent increase in vibrational wave numbers of the modes observed in the resultant ZEKE spectra.

  17. The role of symmetry and optical selection rules in revealing the molecular structure of the lowest Rydberg and ionic states of the 1,4-diazabicyclo[2.2.2]octane-Arn (n = 1,2,3) van der Waals complexes.

    PubMed

    Belcher, David E; Watkins, Mark J; Tonge, Nicola; Cockett, Martin C R

    2004-05-01

    The 1,4-diazabicyclo[2.2.2]octane-Arn (n = 1,2,3) van der Waals complexes (DABCO-Arn) have been investigated using a combination of (1 + 1') resonance enhanced multiphoton ionization (REMPI) and zero electron kinetic energy (ZEKE) spectroscopy. The additivity of the spectral shifts observed in both REMPI and ZEKE spectra, taken together with analysis of vibrational structure, suggest that in both DABCO-Ar and DABCO-Ar2 the argon atoms bind in equivalent equatorial (face) locations between two adjacent (CH2)2 bridges. However, the cumulative evidence from both REMPI and ZEKE spectra, together with ab initio results, suggests that the DABCO-Ar3 complex does not revert to D3h symmetry, but rather adopts a C2v structure in which all three argon atoms bind to one side of the DABCO framework. The exceptionally low wave-number vibrational structure observed in the REMPI spectra suggest that the van der Waals interaction in the excited state is extremely weak. However, ionization necessarily increases the strength of the interaction by virtue of the introduction of charge-induced dipole forces, as revealed by a consistent increase in vibrational wave numbers of the modes observed in the resultant ZEKE spectra.

  18. Rotationally Resolved Electronic Spectroscopy of Biomolecules in the Gas Phase. Melatonin.

    NASA Astrophysics Data System (ADS)

    Yi, John T.; Pratt, David W.; Brand, Christian; Wollenhaupt, Miriam; Schmitt, Michael; Meerts, W. Leo

    2011-06-01

    Rotationally resolved electronic spectra of the A and B bands of melatonin have been analyzed using an evolutionary strategy approach. From a comparison of the ab initio calculated structures of energy selected conformers to the experimental rotational constants, the A band could be shown to be due to a gauche structure of the side chain, while the B band is an anti structure. Both bands show a complicated pattern due to a splitting from the three-fold internal rotation of the methyl rotor in the N-acetyl group of the molecules. From a torsional analysis we additionally were able to determine the barriers of the methyl torsion in both electronic states. The electronic nature of the lowest excited singlet state could be determined to be 1LB (as in the chromophore indole) from comparison to the results of ab initio calculations.

  19. Rotationally resolved electronic spectroscopy of biomolecules in the gas phase. Melatonin

    NASA Astrophysics Data System (ADS)

    Yi, John T.; Brand, Christian; Wollenhaupt, Miriam; Pratt, David W.; Leo Meerts, W.; Schmitt, Michael

    2011-07-01

    Rotationally resolved electronic spectra of the A and B bands of melatonin have been analyzed using an evolutionary strategy approach. From a comparison of the ab initio calculated structures of energy selected conformers to the experimental rotational constants, the A band could be shown to be due to a gauche structure of the side chain, while the B band is an anti structure. Both bands show a complicated pattern due to a splitting from the threefold internal rotation of the methyl rotor in the N-acetyl group of the molecules. From a torsional analysis we additionally were able to determine the barriers of the methyl torsion in both electronic states of melatonin B and give an estimate for the change of the barrier upon electronic excitation in melatonin A. The electronic nature of the lowest excited singlet state could be determined to be 1Lb (as in the chromophore indole) from comparison to the results of ab initio calculations.

  20. State-resolved rotational energy transfer in open shell collisions: Cl((2)P3/2) + HCl

    SciTech Connect

    Zhao, Z.Q.; Chapman, W.B.; Nesbitt, D.J.

    1995-05-06

    A detailed understanding of the state-to-state quantum dynamics of both reactive and inelastic collision phenomena has long been a focus of the chemical physics community. With recent advances in experimental methods for state preparation and interrogation, there is now a wealth of studies which permit the monitoring of `full collision` dynamics at a completely state-resolved level of detail. High resolution supersonic jet spectroscopies have been successfully exploited to extend these energy transfer studies into the `half-collision` regime by probing weakly bound complexes trapped in potential wells due to van der Waals and/or hydrogen bond interactions. Reactive H-atom transfer events from this half-collision perspective have been studied in detail by Neumark and co-workers via photodetachment of corresponding anionic complexes.

  1. Comparison of short-range-order in liquid- and rotator-phase states of a simple molecular liquid: A reverse Monte Carlo and molecular dynamics analysis of neutron diffraction data

    SciTech Connect

    Pardo, Luis Carlos; Tamarit, Josep Lluis; Veglio, Nestor; Bermejo, Francisco Javier; Cuello, Gabriel Julio

    2007-10-01

    The short-range order (SRO) correlations in liquid- and rotator-phase states of carbon tetrachloride are revisited here. The correlation of some angular magnitudes is used to evaluate the positional and orientational correlations in the liquid as well as in the rotator phase. The results show significant similitudes in the relative position of the molecules surrounding a central one but striking differences in their relative orientations, which could explain the changes in SRO between the two phases and the puzzling behavior of the local density in the liquid and rotator phases.

  2. Coexisting state of surge and rotating stall in a two-stage axial flow compressor using a double-phase-locked averaging technique

    NASA Astrophysics Data System (ADS)

    Sakata, Yuu; Ohta, Yutaka

    2017-02-01

    The interaction between surge and rotating stall in an axial flow compressor was investigated from the viewpoint of an unsteady inner flow structure. The aim of this study was to identify the key factor that determines the switching phenomenon of a surge cycle. The main feature of the tested compressor is a shock tube connected in series to the compressor outlet through a diaphragm, slits, and a concentric duplex pipe: this system allows surge and rotating stall to be generated by connecting the shock tube with the compressor, or enables the compression plane wave injection. The unsteady characteristics and the internal flow velocity fluctuations were measured in detail, and the stall cell structure was averaged and visualized along the movement of the operation point under a coexisting state of surge. A coefficient of the cell scale fluctuation was calculated using the result of the averaging, and it confirmed that the processes of inner flow structure change differed from each other according to the next cycle of the surge. The result suggests that the key factor that determines the next cycle is the transformation of the internal flow structure, particularly between the stall cell and the entire circumferential stall, in both the recovering and stalling processes.

  3. OH "Rotational" Temperatures

    NASA Astrophysics Data System (ADS)

    Slanger, T. G.; Matsiev, D.

    2015-12-01

    It is customary to determine temperatures in the mesosphere and MLT by using Boltzmann plots based on the distributions of the lowest rotational levels in the bands of the OH Meinel system, assuming that populations in these levels are in LTE with the kinetic temperature. The higher rotational levels are clearly not in LTE, and using sky spectra from the large telescopes (Keck, VLT) has now shown that this assumption is invalid even for low rotational levels [Cosby and Slanger, 2007; Noll et al. 2014]. The apparent temperatures derived from such Boltzmann plots show an upward trend with increasing OH vibrational level, from v = 2 to v = 9, with reproducible structure such that there is always a peak at v = 8. Over this range of vibrational levels, the "temperature" increase with increasing altitude is on the order of 15-20 K. At the same time, the modeled kinetic temperature is decreasing, as the OH layer lies below the mesopause, and rocket/satellite measurements indicate that the highest levels have the highest altitude. Since this technique of kinetic temperature assessment has been in use for many years, it is important to realize that the procedure is flawed, most likely due to the details of the relaxation processes of OH(v).

  4. Rotational state selection of a CH3I+ ion beam using vacuum ultraviolet-mass-analyzed threshold ionization spectroscopy: Characterization using photodissociation spectroscopy

    NASA Astrophysics Data System (ADS)

    Bae, Yong Jin; Kim, Myung Soo

    2008-03-01

    The ÃA12←X˜E3/22 transition of CH3I + was investigated by photodissociation (PD) of the cation generated by one-photon mass-analyzed threshold ionization (MATI). Compared to the PD spectrum obtained by excitation of the cation in the main 0-0 band in the MATI spectrum, those obtained by excitation of the cations in the satellite structures showed substantially simplified rotational structures for nondegenerate vibronic bands. Spectral simplification occurred because each satellite consisted mostly of cations with one K quantum number. Spectroscopic constants in the ground vibronic state and in the 2135, 2138, 39, and 313 nondegenerate vibrational states in ÃA12 were determined via spectral fitting. Also, those in the 213n61 (n=1?) degenerate state, which had been reported previously, was improved. The K quantum number in each satellite determined by the present high resolution study was compatible with the prediction by the symmetry selection rule for photoionization. That is, the K quantum number of the ion core in high Rydberg states accessed by one-photon excitation was found to be conserved upon pulsed field ionization. This work demonstrates generation of mass-selected, vibronically selected, and K-selected ion beam by one-photon MATI.

  5. The ground states and pseudospin textures of rotating two-component Bose-Einstein condensates trapped in harmonic plus quartic potential

    NASA Astrophysics Data System (ADS)

    Liu, Yan; Zhang, Su-Ying

    2016-09-01

    The ground states of two-component miscible Bose-Einstein condensates (BECs) confined in a rotating annular trap are obtained by using the Thomas-Fermi (TF) approximation method. The ground state density distribution of the condensates experiences a transition from a disc shape to an annulus shape either when the angular frequency increases and the width and the center height of the trap are fixed, or when the width and the center height of the trap increase and the angular frequency is fixed. Meantime the numerical solutions of the ground states of the trapped two-component miscible BECs with the same condition are obtained by using imaginary-time propagation method. They are in good agreement with the solutions obtained by the TF approximation method. The ground states of the trapped two-component immiscible BECs are also given by using the imaginary-time propagation method. Furthermore, by introducing a normalized complex-valued spinor, three kinds of pseudospin textures of the BECs, i.e., giant skyrmion, coaxial double-annulus skyrmion, and coaxial three-annulus skyrmion, are found. Project supported by the National Natural Science Foundation of China (Grant Nos. 91430109 and 11404198), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20111401110004), and the Natural Science Foundation of Shanxi Province, China (Grant No. 2014011005-3).

  6. Evolution of a hybrid micro-macro entangled state of the qubit-oscillator system via the generalized rotating wave approximation

    NASA Astrophysics Data System (ADS)

    Chakrabarti, R.; Yogesh, V.

    2016-04-01

    We study the evolution of the hybrid entangled states in a bipartite (ultra) strongly coupled qubit-oscillator system. Using the generalized rotating wave approximation the reduced density matrices of the qubit and the oscillator are obtained. The reduced density matrix of the oscillator yields the phase space quasi probability distributions such as the diagonal P-representation, the Wigner W-distribution and the Husimi Q-function. In the strong coupling regime the Q-function evolves to uniformly separated macroscopically distinct Gaussian peaks representing ‘kitten’ states at certain specified times that depend on multiple time scales present in the interacting system. The ultrastrong coupling strength of the interaction triggers appearance of a large number of modes that quickly develop a randomization of their phase relationships. A stochastic averaging of the dynamical quantities sets in, and leads to the decoherence of the system. The delocalization in the phase space of the oscillator is studied by using the Wehrl entropy. The negativity of the W-distribution reflects the departure of the oscillator from the classical states, and allows us to study the underlying differences between various information-theoretic measures such as the Wehrl entropy and the Wigner entropy. Other features of nonclassicality such as the existence of the squeezed states and appearance of negative values of the Mandel parameter are realized during the course of evolution of the bipartite system. In the parametric regime studied here these properties do not survive in the time-averaged limit.

  7. On the absence of rotational levels for J{sup π}K = 0{sup +}0{sub 2} and 2{sup +}2{sub 2} nonrotational states in {sup 164}Dy and {sup 166}Er

    SciTech Connect

    Govor, L. I. Demidov, A. M.; Kurkin, V. A.; Mikhailov, I. V.

    2015-03-15

    Various reasons for the absence of rotational levels for J{sup π}K = 0{sup +}0{sub 2} and 2{sup +}2{sub 2} nonrotational states in {sup 164}Dy and {sup 166}Er are considered. Preference is given to the effect of the excitation of an anharmonic two-phonon state in pair vibrations of the superconducting type.

  8. Rotating Detonation Engine Operation (Preprint)

    DTIC Science & Technology

    2012-01-01

    MdotH2 = mass flow of hydrogen MdotAir = mass flow of air PCB = Piezoelectric Pressure Sensor PDE = Pulsed Detonation Engine RDE = Rotating ...and unsteady thrust output of PDEs . One of the new designs was the Rotating Detonation Engine (RDE). An RDE operates by exhausting an initial...AFRL-RZ-WP-TP-2012-0003 ROTATING DETONATION ENGINE OPERATION (PREPRINT) James A. Suchocki and Sheng-Tao John Yu The Ohio State

  9. Rotational modes of relativistic stars: Analytic results

    NASA Astrophysics Data System (ADS)

    Lockitch, Keith H.; Andersson, Nils; Friedman, John L.

    2001-01-01

    We study the r modes and rotational ``hybrid'' modes (inertial modes) of relativistic stars. As in Newtonian gravity, the spectrum of low-frequency rotational modes is highly sensitive to the stellar equation of state. If the star and its perturbations obey the same one-parameter equation of state (as with barotropic stars), there exist no pure r modes at all-no modes whose limit, for a star with zero angular velocity, is an axial-parity perturbation. Rotating stars of this kind similarly have no pure g modes, no modes whose spherical limit is a perturbation with polar parity and vanishing perturbed pressure and density. In spherical stars of this kind, the r modes and g modes form a degenerate zero-frequency subspace. We find that rotation splits the degeneracy to zeroth order in the star's angular velocity Ω, and the resulting modes are generically hybrids, whose limit as Ω-->0 is a stationary current with both axial and polar parts. Because each mode has definite parity, its axial and polar parts have alternating values of l. We show that each mode belongs to one of two classes, axial-led or polar-led, depending on whether the spherical harmonic with the lowest value of l that contributes to its velocity field is axial or polar. Newtonian barotropic stars retain a vestigial set of purely axial modes (those with l=m); however, for relativistic barotropic stars, we show that these modes must also be replaced by axial-led hybrids. We compute the post-Newtonian corrections to the l=m modes for uniform density stars. On the other hand, if the star is nonbarotropic (that is, if the perturbed star obeys an equation of state that differs from that of the unperturbed star), the r modes alone span the degenerate zero-frequency subspace of the spherical star. In Newtonian stars, this degeneracy is split only by the order-Ω2 rotational corrections. However, when relativistic effects are included, the degeneracy is again broken at zeroth order. We compute the r modes of a

  10. Earth Rotation

    NASA Technical Reports Server (NTRS)

    Dickey, Jean O.

    1995-01-01

    The study of the Earth's rotation in space (encompassing Universal Time (UT1), length of day, polar motion, and the phenomena of precession and nutation) addresses the complex nature of Earth orientation changes, the mechanisms of excitation of these changes and their geophysical implications in a broad variety of areas. In the absence of internal sources of energy or interactions with astronomical objects, the Earth would move as a rigid body with its various parts (the crust, mantle, inner and outer cores, atmosphere and oceans) rotating together at a constant fixed rate. In reality, the world is considerably more complicated, as is schematically illustrated. The rotation rate of the Earth's crust is not constant, but exhibits complicated fluctuations in speed amounting to several parts in 10(exp 8) [corresponding to a variation of several milliseconds (ms) in the Length Of the Day (LOD) and about one part in 10(exp 6) in the orientation of the rotation axis relative to the solid Earth's axis of figure (polar motion). These changes occur over a broad spectrum of time scales, ranging from hours to centuries and longer, reflecting the fact that they are produced by a wide variety of geophysical and astronomical processes. Geodetic observations of Earth rotation changes thus provide insights into the geophysical processes illustrated, which are often difficult to obtain by other means. In addition, these measurements are required for engineering purposes. Theoretical studies of Earth rotation variations are based on the application of Euler's dynamical equations to the problem of finding the response of slightly deformable solid Earth to variety of surface and internal stresses.

  11. Interference fringes of m=0 spin states under the Majorana transition caused by rapid half-rotation of a magnetic field

    NASA Astrophysics Data System (ADS)

    Takahashi, Atsushi; Morinaga, Atsuo

    2010-04-01

    The phase shift and visibility of fringes in the Ramsey atom interferometer composed of the |F=1,mF=0> and |F=2,mF=0> states were examined systematically for rapid half-rotation of the magnetic field. It was verified that the phase shifts by π rad in the adiabatic regime, but it does not shift from the original one in the nonadiabatic regime. These results support Robbins and Berry’s claim [J. M. Robbins and M. V. Berry, J. Phys. A 27, L435 (1994)]. The fact that the interference fringes disappear in the intermediate regime and reappear in the nonadiabatic regime can be explained by the Majorana transition caused by a rapid reverse of the magnetic field.

  12. g-factor and quadrupole moment of the 21/2- isomeric state in 131La: Signature for a weakly-deformed magnetic rotational band head

    NASA Astrophysics Data System (ADS)

    Kaur, Jasmeet; Bansal, Neeraj; Bhati, A. K.; Kumar, R.; Sharma, Vijay R.; Kapoor, K.; Kumar, V.; Kaur, Navneet

    2017-02-01

    The g-factor and the static quadrupole moment of a magnetic rotational band head 21/2- at 2121 keV in 131La have been determined by means of the time-differential perturbed angular distribution technique. The measured value of the g-factor, + 1.060 (4), is in agreement with the theoretical value for a three quasi-proton, π3 {11/2- [ 505 ] ⊗5/2+ [ 422 ] ⊗5/2+ [ 413 ] } Nilsson configuration assignment. The observed spectroscopic quadrupole moment ratio, Qs (21/2- ,131 La)/Qs (19/2- ,137 La) = 0.457 (4), supports the collective oblate shape (γ ∼ - 60 °) with quadrupole deformation β2 < 0.07. The half-life of the 21/2- state, 37.2(1) ns, is re-measured with better accuracy.

  13. Concepts in crop rotations

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Crop rotations have been a part of civilization since the Middle Ages. With colonization of what would become the United States came new crops of tobacco, cotton, and corn, the first two of which would play significant roles in both the economic beginnings and social fabric of the new country, how ...

  14. Torsion-Rotation Effects in the ν_{20}, 2ν_{21}, 2ν_{13} and ν_{21} + ν_{13} States of CH_3CH_2CN

    NASA Astrophysics Data System (ADS)

    Daly, Adam M.; Pearson, John C.; Yu, Shanshan; Drouin, Brian J.; Bermudez, C.; Alonso, J. L.

    2013-06-01

    Ethyl cyanide, CH_3CH_2CN, is a highly abundant molecule in hot cores associated with massive star formation where temperatures often approach 200K. Astrophysicists would like to use the many thousands of observed lines to evaluate thermal equilibrium, temperature distributions, heating sources, and radiative pumping effects. In spite of a recent partial success in characterizing the ν_{20} and ν_{12} vibrational states, many aspects of the spectroscopy of the ν_{20} state are not adequately characterized. Torsional splittings in the b-type spectrum of ν_{20} are typically a few MHz and many a-type transitions also show resolved torsional splittings, both are incompatible with the expected 1200 cm^{-1} barrier to internal rotation in a v_t=0 state. Additionally all K values above 2 show some obvious perturbations. The three states that lie just above ν_{20} are 2ν_{21}, 2ν_{13} and ν_{21} + ν_{13}. It has been determined that ν_{20} interacts weakly with both 2ν_{21} and 2ν_{13} and that 2ν_{21} interacts weakly with 2ν_{13}, in spite of their common symmetry and very close proximity. However, all the interactions of ν_{21} + ν_{13} appear to be very strong, making assignments of the combination band particularly problematic. The numerous interactions result in wide spread anomalous torsional splittings. These splittings provide valuable insight into the nature of the interactions, however without a reasonable model, assignment of A or E to a torsional component is far from obvious. There remains no reasonable quantum mechanical description of how to proceed with a torsion-rotation-vibration analysis involving large and small amplitude motions. Regardless, everything that can be assigned in the laboratory spectrum can be securely identified in the astronomical spectrum of several sources, suggesting that a solution to this problem is needed. We present what is known and unknown in this quartet of CH_3CH_2CN states. Daly, Bermúdez, Lopez, Tercero

  15. Fully quantum state-resolved inelastic scattering of NO(X) + Kr: differential cross sections and product rotational alignment.

    PubMed

    Brouard, M; Chadwick, H; Gordon, S D S; Hornung, B; Nichols, B; Kłos, J; Aoiz, F J; Stolte, S

    2014-10-28

    Fully quantum state selected and resolved inelastic scattering of NO(X) by krypton has been investigated. Initial Λ-doublet state selection is achieved using an inhomogeneous hexapole electric field. Differential cross sections and even-moment polarization dependent differential cross sections have been obtained at a collision energy of 514 cm(-1) for both spin-orbit and parity conserving and changing collisions. Experimental results are compared with those obtained from quantum scattering calculations and are shown to be in very good agreement. Hard shell quantum scattering calculations are also performed to determine the effects of the different parts of the potential on the scattering dynamics. Comparisons are also made with the NO(X) + Ar system.

  16. Fully quantum state-resolved inelastic scattering of NO(X) + Kr: Differential cross sections and product rotational alignment

    SciTech Connect

    Brouard, M. Chadwick, H.; Gordon, S. D. S.; Hornung, B.; Nichols, B.; Kłos, J.; Aoiz, F. J.; Stolte, S.

    2014-10-28

    Fully quantum state selected and resolved inelastic scattering of NO(X) by krypton has been investigated. Initial Λ-doublet state selection is achieved using an inhomogeneous hexapole electric field. Differential cross sections and even-moment polarization dependent differential cross sections have been obtained at a collision energy of 514 cm{sup −1} for both spin-orbit and parity conserving and changing collisions. Experimental results are compared with those obtained from quantum scattering calculations and are shown to be in very good agreement. Hard shell quantum scattering calculations are also performed to determine the effects of the different parts of the potential on the scattering dynamics. Comparisons are also made with the NO(X) + Ar system.

  17. Molecular self-organization: Predicting the pattern diversity and lowest energy state of competing ordering motifs

    NASA Astrophysics Data System (ADS)

    Hermann, B. A.; Rohr, C.; Balbás Gambra, M.; Malecki, A.; Malarek, M. S.; Frey, E.; Franosch, T.

    2010-10-01

    Self-organized monolayers of highly flexible Fréchet dendrons were deposited on graphite surfaces by solution casting. Scanning tunneling microscopy (STM) reveals an unprecedented variety of patterns with up to seven stable hierarchical ordering motifs allowing us to use these molecules as a versatile model system. The essential molecular properties determined by molecular mechanics simulations are condensed to a coarse grained interaction-site model of various chain configurations. In a Monte Carlo approach with random starting configurations, the experimental pattern diversity can be reproduced in all facets of the local and global ordering. Based on an energy analysis of the Monte Carlo and molecular mechanics modeling, the thermodynamically most stable pattern is predicted and shown to coincide with the pattern which dominates the STM images after several hours or upon moderate heating.

  18. Reaction dynamics of Al + O₂ → AlO + O studied by a crossed-beam velocity map imaging technique: vib-rotational state selected angular-kinetic energy distribution.

    PubMed

    Honma, Kenji; Miyashita, Kazuki; Matsumoto, Yoshiteru

    2014-06-07

    Oxidation reaction of a gas-phase aluminum atom by a molecular oxygen was studied by a crossed-beam condition at 12.4 kJ/mol of collision energy. A (1+1) resonance-enhanced multiphoton ionization (REMPI) via the D(2)Σ(+)-X(2)Σ(+) transition of AlO was applied to ionize the product. The REMPI spectrum was analyzed to determine rotational state distributions for v = 0-2 of AlO. For several vib-rotational states of AlO, state selected angular and kinetic energy distributions were determined by a time-sliced ion imaging technique for the first time. Kinetic energy distributions were well represented by that taken into account initial energy spreads of collision energy and the population of the spin-orbit levels of the counter product O((3)P(J)) determined previously. All angular distributions showed forward and backward peaks, and the forward peaks were more pronounced than the backward one for the states of low internal energy. The backward peak intensity became comparable to the forward one for the states of high internal energy. These results and the rotational state distributions suggested that the reaction proceeds via an intermediate which has a lifetime comparable to or shorter than its rotational period.

  19. Negative-parity high-spin states and a possible magnetic rotation band in 76 59 135Pr

    NASA Astrophysics Data System (ADS)

    Garg, Ritika; Kumar, S.; Saxena, Mansi; Goyal, Savi; Siwal, Davinder; Kalkal, Sunil; Verma, S.; Singh, R.; Pancholi, S. C.; Palit, R.; Choudhury, Deepika; Ghugre, S. S.; Mukherjee, G.; Kumar, R.; Singh, R. P.; Muralithar, S.; Bhowmik, R. K.; Mandal, S.

    2015-11-01

    Excited states in 135Pr have been investigated using the reaction 123Sb(16O,4 n )135Pr at an incident beam energy of 82 MeV. The partial level scheme has been established for negative-parity states with addition of new γ -ray transitions. The directional correlation and polarization measurements have been performed to assign spin parity for most of the reported γ -ray transitions. At high spin, a negative-parity dipole band (Δ I =1 ) has been reported along with the observation of new crossover E 2 transitions. Tilted Axis Cranking (TAC) calculations have been performed by considering a three-quasiparticle (3qp) configuration π (h11/2) 1⊗ν (h11/2) -2 and a five-quasiparticle (5qp) configuration π (h11/2) 1(g7/2) 2⊗ν (h11/2) -2 for the lower and upper parts of the band, respectively. The observed results are compared with the results of the theoretical (TAC) calculations.

  20. Was the drought of 2015 on the River Vistula in Warsaw the lowest ever observed?

    NASA Astrophysics Data System (ADS)

    Kowalski, Hubert; Magnuszewski, Artur; Romanowicz, Renata

    2016-04-01

    The River Vistula has a hydrological regime controlled by rainfall and snowmelt. The flood of 22 V 2010 r. had the highest discharge ever measured in Warsaw (Q=5898 m3/s). After this flood extreme low flows occurred in 12 IX 2012 (Q=172 m3/s) and in 28 VIII 2015 (157 m3/s). The low flow of 2015 set the lowest stage record (H=42 cm). The conditions during the low flow were favourable for archaeologists working on the River Vistula channel and banks. A group of archaeologists from the University of Warsaw discovered in the middle of the channel at 517 km a treasury of 17 century marbles and other finds. In 1656 Poland was in the state of war with Sweden. Marble sculptures were stolen and evacuated by the Swedish army from Warsaw to Gdansk harbor down the River Vistula. The barge transporting marbles sunk, leaving the treasure in the channel of the River Vistula. Since that time until now, the water levels in the river were too high to discover the treasures. The question is whether the drought of 2015 was the lowest in history and to what extent the lowest ever observed stage is related to the process of channel erosion in a regulated reach of the river. The specific conditions at the archaeological site have been studied using both long term hydrological data and hydrodynamic the 2D model CCHE2D, to the estimate erosion rate and velocities. The results show that the bottom erosion is quite strong and has caused lowering of the river bottom by 205 cm since 1919 (first rating curve published). The River Vistula reach in Warsaw forms a narrowing, called a "corset" which is controlled by the geological structures (river over flood terraces and glacial sills). Additionally the channel has been regulated by hydrotechnical structures and dredging work. The sequence of the 2010 year flood that increased the erosion rate in the reach and two deep low flows in 2012 and 2015 were favourable for archaeologists working in Warsaw on the River Vistula. The hydraulic conditions

  1. Solid-state ring laser gyro behaving like its helium-neon counterpart at low rotation rates.

    PubMed

    Schwartz, Sylvain; Gutty, François; Feugnet, Gilles; Loil, Eric; Pocholle, Jean-Paul

    2009-12-15

    Nonlinear couplings induced by crystal diffusion and spatial inhomogeneities of the gain have been suppressed over a broad range of angular velocities in a solid-state ring laser gyro by vibrating the gain crystal at 168 kHz and 0.4 microm along the laser cavity axis. This device behaves in the same way as a typical helium-neon ring laser gyro, with a zone of frequency lock-in (or dead band) resulting from the backscattering of light on the cavity mirrors. Furthermore, it is shown that the level of angular random-walk noise in the presence of mechanical dithering depends only on the quality of the cavity mirrors, as is the case with typical helium-neon ring laser gyros.

  2. Solar Resource and Meteorological Assessment Project (SOLRMAP): Rotating Shadowband Radiometer (RSR); Escalante Tri-State - Prewitt, New Mexico (Data)

    DOE Data Explorer

    Wilcox, S.; Andreas, A.

    2012-11-03

    The U.S. Department of Energy's National Renewable Energy Laboratory collaborates with the solar industry to establish high quality solar and meteorological measurements. This Solar Resource and Meteorological Assessment Project (SOLRMAP) provides high quality measurements to support deployment of power projects in the United States. The no-funds-exchanged collaboration brings NREL solar resource assessment expertise together with industry needs for measurements. The end result is high quality data sets to support the financing, design, and monitoring of large scale solar power projects for industry in addition to research-quality data for NREL model development. NREL provides consultation for instrumentation and station deployment, along with instrument calibrations, data acquisition, quality assessment, data distribution, and summary reports. Industry participants provide equipment, infrastructure, and station maintenance.

  3. Rotational Spectroscopy as a Tool to Investigate Interactions Between Vibrational Polyads in Symmetric Top Molecules: Low-Lying States v_8 ≤ 2 OF Methyl Cyanide

    NASA Astrophysics Data System (ADS)

    Müller, Holger S. P.; Ordu, Matthias H.; Lewen, Frank; Brown, Linda; Drouin, Brian; Pearson, John; Sung, Keeyoon; Kleiner, Isabelle; Sams, Robert

    2015-06-01

    Rotational and rovibrational spectra of methyl cyanide were recorded to analyze interactions in low-lying vibrational states and to construct line lists for radio astronomical observations as well as for infrared spectroscopic investigations of planetary atmospheres. The rotational spectra cover large portions of the 36-1627~GHz region. In the infrared (IR), a spectrum was recorded for this study in the region of 2ν_8 around 717~cm-1 with assignments covering 684-765~cm-1. Additional spectra in the ν _8 region were used to validate the analysis. Using ν _8 data as well as spectroscopic parameters for v_4 = 1, v_7 = 1, and v_8 = 3 from previous studies, we analyzed rotational data involving v = 0, v_8 = 1, and v_8 = 2 up to high J and K quantum numbers. We analyzed a strong Δ v_8 = ± 1, Δ K = 0, Δ l = ±3 Fermi resonance between v_8 = 1-1 and v_8 = 2+2 at K = 14 and obtained preliminary results for two further Fermi resonances between v_8 = 2 and 3. We also found resonant Δ v_8 = ± 1, Δ K = ∓ 2, Δ l = ± 1 interactions between v_8 = 1 and 2 and present the first detailed analysis of such a resonance between v_8 = 0 and 1. We discuss the impact of this analysis on the v_8 = 1 and 2 as well as on the axial v = 0 parameters and compare selected CH_3CN parameters with those of CH_3CCH and CH_3NC. We evaluated transition dipole moments of ν _8, 2ν _8 - ν _8, and 2ν _8 for remote sensing in the IR. Part of this work was carried out at the Jet Propulsion Laboratory under contract with the National Aeronautics and Space Administration. M. Koivusaari et al., J. Mol. Spectrosc. 152 (1992) 377-388. A.-M. Tolonen et al., J. Mol. Spectrosc. 160 (1993) 554-565.

  4. Terahertz-visible two-photon rotational spectroscopy of cold OD-

    NASA Astrophysics Data System (ADS)

    Lee, Seunghyun; Hauser, Daniel; Lakhmanskaya, Olga; Spieler, Steffen; Endres, Eric S.; Geistlinger, Katharina; Kumar, Sunil S.; Wester, Roland

    2016-03-01

    We present a method to measure rotational transitions of molecular anions in the terahertz domain by sequential two-photon absorption. Ion excitation by bound-bound terahertz absorption is probed by absorption in the visible on a bound-free transition. The visible frequency is tuned to a state-selective photodetachment transition of the excited anions. This provides a terahertz action spectrum for just a few hundred molecular ions. To demonstrate this we measure the two lowest rotational transitions, J =1 ←0 and J =2 ←1 of OD- anions in a cryogenic 22-pole trap. We obtain rotational transition frequencies of 598 596.08(19) MHz for J =1 ←0 and 1 196 791.57(27) MHz for J =2 ←1 of OD-, in good agreement with their only previous measurement. This two-photon scheme opens up terahertz rovibrational spectroscopy for a range of molecular anions, in particular for polyatomic and cluster anions.

  5. X-ray observations of XSS J12270-4859 in a new low state: A transformation to a disk-free rotation-powered pulsar binary

    SciTech Connect

    Bogdanov, Slavko; Patruno, Alessandro; Archibald, Anne M.; Bassa, Cees; Hessels, Jason W. T.; Janssen, Gemma H.; Stappers, Ben W.

    2014-07-01

    We present XMM-Newton and Chandra observations of the low-mass X-ray binary XSS J12270-4859, which experienced a dramatic decline in optical/X-ray brightness at the end of 2012, indicative of the disappearance of its accretion disk. In this new state, the system exhibits previously absent orbital-phase-dependent, large-amplitude X-ray modulations with a decline in flux at superior conjunction. The X-ray emission remains predominantly non-thermal but with an order of magnitude lower mean luminosity and significantly harder spectrum relative to the previous high flux state. This phenomenology is identical to the behavior of the radio millisecond pulsar (MSP) binary PSR J1023+0038 in the absence of an accretion disk, where the X-ray emission is produced in an intra-binary shock driven by the pulsar wind. This further demonstrates that XSS J12270-4859 no longer has an accretion disk and has transformed to a full-fledged eclipsing 'redback' system that hosts an active rotation-powered MSP. There is no evidence for diffuse X-ray emission associated with the binary that may arise due to outflows or a wind nebula. An extended source situated 1.'5 from XSS J12270-4859 is unlikely to be associated, and is probably a previously uncataloged galaxy cluster.

  6. Lowest l=0 proton resonance in {sup 26}Si and implications for nucleosynthesis of {sup 26}Al

    SciTech Connect

    Peplowski, P. N.; Baby, L. T.; Wiedenhoever, I.; Diffenderfer, E.; Hoeflich, P.; Rojas, A.; Volya, A.; Dekat, S. E.; Gay, D. L.; Grubor-Urosevic, O.; Kaye, R. A.; Keeley, N.

    2009-03-15

    Using a beam of the radioactive isotope {sup 25}Al, produced with the new RESOLUT facility, we measured the direct (d,n) proton-transfer reaction leading to low-lying proton resonances in {sup 26}Si. We observed the lowest l=0 proton resonance, identified with the 3{sup +} state at 5.914-MeV excitation energy. This result eliminates the largest uncertainty in astrophysical reaction rates involved in the nucleosynthesis of {sup 26}Al.

  7. The Torsional Fundamental Band and Rotational Spectra up to 940 GHz of the Ground, First and Second Excited Torsional States of Acetone

    NASA Astrophysics Data System (ADS)

    Ilyushin, V.; Armieieva, Iuliia; Dorovskaya, Olga; Alekseev, E. A.; Tudorie, Marcela; Motiyenko, R. A.; Margulès, L.; Pirali, Olivier; Drouin, Brian

    2016-06-01

    A new global study of the acetone (CH_3)_2CO spectrum is reported. The new microwave measurements covering the frequency range from 34 GHz to 940 GHz have been carried out using spectrometers in IRA NASU (Ukraine) and PhLAM Lille (France). The far infrared spectrum of acetone has been recorded on the AILES beamline of the synchrotron SOLEIL using a Fourier transform infrared spectrometer coupled to a long path cell. The transitions belonging to the three lowest torsional states as well as to the observed fundamental band associated with the methyl-top torsion mode (νb{17} = 1) have been analyzed using recently developed model for the molecules with two equivalent methyl rotors and C2v symmetry at equilibrium (PAM_C2v_2tops program). The dataset consisting of more than 26100 microwave and 1100 FIR line frequencies and including transitions with J up to 89 was fit using a model consisting of 119 parameters and weighted root-mean-square deviation of 0.89 has been achieved. In the talk the details of this new study will be discussed. V. Ilyushin, J.T. Hougen J. Mol. Spectrosc. 289 (2013) 41-49.

  8. Rotation of Hyperion. I - Observations

    NASA Technical Reports Server (NTRS)

    Klavetter, James Jay

    1989-01-01

    Precise and well sampled observations of Hyperion over a long period of time have been performed to test the prediction of Wisdom et al. (1984) that the satellite is in a state of chaotic rotation. CCD data for a 13-week period were obtained in Chile and in Arizona. A phase-dispersion-minimization analysis of the light curve indicates that Hyperion is not in a periodic rotational state, thus suggesting that it is chaotic.

  9. RED DWARF DYNAMO RAISES PUZZLE OVER INTERIORS OF LOWEST-MASS STARS

    NASA Technical Reports Server (NTRS)

    2002-01-01

    -years away in the constellation Aquila. Gliese 752A is a red dwarf that is one-third the mass of the Sun and slightly more than half its diameter. By contrast, VB10 is physically smaller than the planet Jupiter and only about nine percent the mass of our Sun. This very faint star is near the threshold of the lowest possible mass for a true star (.08 solar masses), below which nuclear fusion processes cannot take place according to current models. A team led by Linsky used Hubble's Goddard High Resolution Spectrograph (GHRS) to make a one-hour long exposure of VB10 on October 12, 1994. No detectable ultraviolet emission was seen until the last five minutes, when bright emission was detected in a flare. Though the star's normal surface temperature is 4,500 degrees Fahrenheit, Hubble's GHRS detected a sudden burst of 270,000 degrees Fahrenheit in the star's outer atmosphere. Linsky attributes this rapid heating to the presence of an intense, but unstable, magnetic field. THE INTERIOR WORKINGS OF A STELLAR DYNAMO Before the Hubble observation, astronomers thought magnetic fields in stars required the same dynamo process which creates magnetic fields on the Sun. In the classic solar model, heat generated by nuclear fusion reactions at the star's center escapes through a radiative zone just outside the core. The heat travels from the radiative core to the star's surface through a convection zone. In this region, heat bubbles to the surface by motions similar to boiling in a pot of water. Dynamos, which accelerate electrons to create magnetic forces, operate when the interior of a star rotates faster than the surface. Recent studies of the Sun indicate its convective zone rotates at nearly the same rate at all depths. This means the solar dynamo must operate in the more rapidly rotating radiative core just below the convective zone. The puzzle is that stars below 20 percent the mass of our Sun do not have radiative cores, but instead transport heat from their core through

  10. RED DWARF DYNAMO RAISES PUZZLE OVER INTERIORS OF LOWEST-MASS STARS

    NASA Technical Reports Server (NTRS)

    2002-01-01

    -years away in the constellation Aquila. Gliese 752A is a red dwarf that is one-third the mass of the Sun and slightly more than half its diameter. By contrast, VB10 is physically smaller than the planet Jupiter and only about nine percent the mass of our Sun. This very faint star is near the threshold of the lowest possible mass for a true star (.08 solar masses), below which nuclear fusion processes cannot take place according to current models. A team led by Linsky used Hubble's Goddard High Resolution Spectrograph (GHRS) to make a one-hour long exposure of VB10 on October 12, 1994. No detectable ultraviolet emission was seen until the last five minutes, when bright emission was detected in a flare. Though the star's normal surface temperature is 4,500 degrees Fahrenheit, Hubble's GHRS detected a sudden burst of 270,000 degrees Fahrenheit in the star's outer atmosphere. Linsky attributes this rapid heating to the presence of an intense, but unstable, magnetic field. THE INTERIOR WORKINGS OF A STELLAR DYNAMO Before the Hubble observation, astronomers thought magnetic fields in stars required the same dynamo process which creates magnetic fields on the Sun. In the classic solar model, heat generated by nuclear fusion reactions at the star's center escapes through a radiative zone just outside the core. The heat travels from the radiative core to the star's surface through a convection zone. In this region, heat bubbles to the surface by motions similar to boiling in a pot of water. Dynamos, which accelerate electrons to create magnetic forces, operate when the interior of a star rotates faster than the surface. Recent studies of the Sun indicate its convective zone rotates at nearly the same rate at all depths. This means the solar dynamo must operate in the more rapidly rotating radiative core just below the convective zone. The puzzle is that stars below 20 percent the mass of our Sun do not have radiative cores, but instead transport heat from their core through

  11. Rotational spectra and conformational structures of 1-phenyl-2-propanol, methamphetamine, and 1-phenyl-2-propanone.

    PubMed

    Tubergen, M J; Lavrich, R J; Plusquellic, D F; Suenram, R D

    2006-12-14

    Microwave spectra have been recorded for 1-phenyl-2-propanol, methamphetamine, and 1-phenyl-2-propanone from 11 to 24 GHz using a Fourier-transform microwave spectrometer. Only one spectrum from a single conformational isomer was observed for each species. The rotational transitions in the spectrum of 1-phenyl-2-propanone were split into separate transitions arising from the A- and E-torsional levels of the methyl rotor. The fit of the E-state transitions to a "high-barrier" internal rotation Hamiltonian determines V3 = 238(1) cm-1 and rotor-axis angles of thetaa = 87.7(5) degrees, thetab = 50.0(5) degrees, and thetac = 40.0(5) degrees. Ab initio optimizations (MP2/6-31G**) and single-point calculations (MP2/6-311++G**) were used to model the structures of 1-phenyl-2-propanol, methamphetamine, and 1-phenyl-2-propanone. The lowest energy conformations of these species were found to be stabilized by weak OH-pi, NH-pi, and CH-pi hydrogen-bonding interactions. Moments of inertia, derived from the model structures, were used to assign the spectra to the lowest energy conformation of each species. A series of MP2/6-31G* partial optimizations along the internal rotation pathway were used to estimate the barrier to methyl rotation to be 355 cm-1 for 1-phenyl-2-propanone.

  12. 48 CFR 15.101-2 - Lowest price technically acceptable source selection process.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ...) When using the lowest price technically acceptable process, the following apply: (1) The evaluation... evaluation factor in lowest price technically acceptable source selections. If the contracting officer elects to consider past performance as an evaluation factor, it shall be evaluated in accordance with...

  13. Solid state {sup 1}H spin-lattice relaxation and isolated-molecule and cluster electronic structure calculations in organic molecular solids: The relationship between structure and methyl group and t-butyl group rotation

    SciTech Connect

    Wang, Xianlong E-mail: pbeckman@brynmawr.edu; Mallory, Frank B.; Mallory, Clelia W.; Odhner, Hosanna R.; Beckmann, Peter A. E-mail: pbeckman@brynmawr.edu

    2014-05-21

    We report ab initio density functional theory electronic structure calculations of rotational barriers for t-butyl groups and their constituent methyl groups both in the isolated molecules and in central molecules in clusters built from the X-ray structure in four t-butyl aromatic compounds. The X-ray structures have been reported previously. We also report and interpret the temperature dependence of the solid state {sup 1}H nuclear magnetic resonance spin-lattice relaxation rate at 8.50, 22.5, and 53.0 MHz in one of the four compounds. Such experiments for the other three have been reported previously. We compare the computed barriers for methyl group and t-butyl group rotation in a central target molecule in the cluster with the activation energies determined from fitting the {sup 1}H NMR spin-lattice relaxation data. We formulate a dynamical model for the superposition of t-butyl group rotation and the rotation of the t-butyl group's constituent methyl groups. The four compounds are 2,7-di-t-butylpyrene, 1,4-di-t-butylbenzene, 2,6-di-t-butylnaphthalene, and 3-t-butylchrysene. We comment on the unusual ground state orientation of the t-butyl groups in the crystal of the pyrene and we comment on the unusually high rotational barrier of these t-butyl groups.

  14. Uniformly Rotating Single Substance Bodies

    NASA Astrophysics Data System (ADS)

    Leonard, Charles Michael Leo

    This dissertation explicitly and in detail solves the extended rotator problem in the uncharged relativistic classical cases of most physical interest. It shows that no plausible relativistic solutions exist in the literature of the extended rotator and that the point rotator solutions sometimes ballyhooed are not to be taken seriously. Explicit energy speedratio functions, angular momentum speedratio functions, Hamiltonian, Lagrangian, and other important characteristic functions of the state of uniform rotation of the extended body are detailed. This dissertation does not retreat to an 'analysis' of just the point rotator --which so many others have done and done incorrectly, or at best misleadingly, by hiding implausible assumptions in manifestly covariant formats. Assumptions in the model are not hidden but are brought out and analyzed as to their relevance for highlighting the core of the uniform rotation physics. Neither does the author hide any ignorance of the internal holding field for the rotator. Formulae for the characteristic Minimum Holding Field are explicitly given and their relativistic relevance is shown. The demonstration that such fields can be ignored in the energy and angular momentum expressions is completely detailed. The explicit Stress-Energy Tensor for the entire closed rotator system is given with all that entails as to the inescapability of the results from out of that mathematics. The generality of the finiteness of the extreme relativistic rotational limit is detailed and explained with its stark essential contrast to the infinite limit in the case of extreme relativistic translation of a body. The rotator is shown to possess a rich mathematical structure. Many elegant interconnection formulae are found as well as new Hamiltonian formulae --sometimes of considerable complexity. Exact rotator formulae as well as graphs, tables, and even interesting approximations are provided. New nonlinear differential equations are discovered and

  15. Fission of rotating fermium isotopes

    NASA Astrophysics Data System (ADS)

    Baran, A.; Staszczak, A.

    2014-05-01

    In this paper we discuss the process of fission of even fermium isotopes, on the basis of their rotational states. The nuclear intrinsic vorticity and its coupling to the global rotation of the nucleus are used to simulate the interaction between the rotational motion and the pairing field, and lead to pairing quenching in the case of higher angular momentum states. The rotation leads to a decreasing of the fission barrier heights. The ingredients of the model—ground state fission barriers, pairing correlation energies and the cranking moments of inertia—are obtained within the self-consistent Hartree-Fock-Bogoliubov framework using the Skyrme \\text{Sk}{{\\text{M}}^{*}} energy density functional. Fission barriers and half-lives are estimated for spins I up to I = 16ℏ.

  16. Accurate rotational constant and bond lengths of hexafluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio calculations

    SciTech Connect

    Den, Takuya S.; Frey, Hans-Martin; Leutwyler, Samuel

    2014-11-21

    The gas-phase rotational motion of hexafluorobenzene has been measured in real time using femtosecond (fs) time-resolved rotational Raman coherence spectroscopy (RR-RCS) at T = 100 and 295 K. This four-wave mixing method allows to probe the rotation of non-polar gas-phase molecules with fs time resolution over times up to ∼5 ns. The ground state rotational constant of hexafluorobenzene is determined as B{sub 0} = 1029.740(28) MHz (2σ uncertainty) from RR-RCS transients measured in a pulsed seeded supersonic jet, where essentially only the v = 0 state is populated. Using this B{sub 0} value, RR-RCS measurements in a room temperature gas cell give the rotational constants B{sub v} of the five lowest-lying thermally populated vibrationally excited states ν{sub 7/8}, ν{sub 9}, ν{sub 11/12}, ν{sub 13}, and ν{sub 14/15}. Their B{sub v} constants differ from B{sub 0} by between −1.02 MHz and +2.23 MHz. Combining the B{sub 0} with the results of all-electron coupled-cluster CCSD(T) calculations of Demaison et al. [Mol. Phys. 111, 1539 (2013)] and of our own allow to determine the C-C and C-F semi-experimental equilibrium bond lengths r{sub e}(C-C) = 1.3866(3) Å and r{sub e}(C-F) = 1.3244(4) Å. These agree with the CCSD(T)/wCVQZ r{sub e} bond lengths calculated by Demaison et al. within ±0.0005 Å. We also calculate the semi-experimental thermally averaged bond lengths r{sub g}(C-C)=1.3907(3) Å and r{sub g}(C-F)=1.3250(4) Å. These are at least ten times more accurate than two sets of experimental gas-phase electron diffraction r{sub g} bond lengths measured in the 1960s.

  17. Four-fermion production at γ γ colliders: 1. Lowest-order predictions and anomalous couplings

    NASA Astrophysics Data System (ADS)

    Bredenstein, A.; Dittmaier, S.; Roth, M.

    2004-08-01

    We have constructed a Monte Carlo generator (the corresponding FORTRAN code can be obtained from the authors upon request) for lowest-order predictions for the processes γγto 4f and γγto 4fγ in the standard model and extensions thereof by an effective γγ H coupling as well as anomalous triple and quartic gauge-boson couplings. Polarization is fully supported, and a realistic photon beam spectrum can be taken into account. For the processes γγto 4f all helicity amplitudes are explicitly given in a compact form. The presented numerical results contain, in particular, a survey of cross sections for representative final states and their comparison to results obtained with the program package Whizard/Madgraph. The impact of a realistic beam spectrum on cross sections and distributions is illustrated. Moreover, the size of various contributions to cross sections, such as from weak charged- or neutral-current, or from strong interactions, is analyzed. Particular attention is paid to W-pair production channels γγto W Wto 4f(γ) where we investigate the impact of background diagrams, possible definitions of the W-pair signal, and the issue of gauge-invariance violation caused by finite gauge-boson widths. Finally, the effects of triple and quartic anomalous gauge-boson couplings on cross sections as well as the possibility to constrain these anomalous couplings at future γγ colliders are discussed.

  18. Fully quantal calculation of H{sub 2} translation-rotation states in the (p-H{sub 2}){sub 2}@5{sup 12}6{sup 4} clathrate hydrate inclusion compound

    SciTech Connect

    Felker, Peter M.

    2014-11-14

    The quantal translation-rotation (TR) states of the (p-H{sub 2}){sub 2}@5{sup 12}6{sup 4} clathrate hydrate inclusion compound have been computed. The ten-dimensional problem (in the rigid-cage and rigid-H{sub 2} approximation) is solved by first approximating the H{sub 2} moieties as spherically symmetric and solving for their 6D translational eigenstates. These are then combined with H{sub 2} free rotational states in a product basis that is used to diagonalize the full TR hamiltonian. The computed low-energy eigenstates have translational components that are essentially identical to the 6D translational eigenstates and rotational components that are 99.9% composed of rotationally unexcited H{sub 2} moieties. In other words, TR coupling is minimal for the low-energy states of the species. The low-energy level structure is found to be substantially more congested than that of the more tightly packed (p-H{sub 2}){sub 4}@5{sup 12}6{sup 4} clathrate species. The level structure is also shown to be understandable in terms of a model of (H{sub 2}){sub 2} as a semirigid diatomic species consisting of two spherically symmetric H{sub 2} pseudo-atoms.

  19. Approximate theoretical model for the five electronic states ( Ω = 5/2, 3/2, 3/2, 1/2, 1/2) arising from the ground 3d 9 configuration in nickel halide molecules and for rotational levels of the two Ω = 1/2 states in that manifold

    NASA Astrophysics Data System (ADS)

    Hougen, Jon T.

    2011-05-01

    In the first part of this paper an effective Hamiltonian for a non-rotating diatomic molecule containing only crystal-field and spin-orbit operators is set up to describe the energies of the five spin-orbit components that arise in the ground electronic configuration of the nickel monohalides. The model assumes that bonding in the nickel halides has the approximate form Ni +X -, with an electronic 3d 9 configuration plus closed shells on the Ni + moiety and a closed shell configuration on the X - moiety. From a crystal-field point of view, interactions of the positive d-hole with the cylindrically symmetrical electric charge distribution of the hypothetical NiX - closed-shell core can then be parameterized by three terms in a traditional expansion in spherical harmonics: C0 + C2Y20( θ, ϕ) + C4Y40( θ, ϕ). Interaction of the hole with the magnetic field generated by its own orbital motion can be parameterized by a traditional spin-orbit interaction operator A L · S. The Hamiltonian matrix is set up in a basis set consisting of the 10 Hund's case (a) basis functions | L, Λ; S , Σ> that arise when L = 2 and S = 1/2. Least-squares fits of the observed five spin-orbit components of the three lowest electronic states in NiF and NiCl are then carried out in terms of the four parameters C0, C2, C4, and A which lead to good agreement, except for the two | Ω| = 1/2 states. The large equal and opposite residuals of the | Ω| = 1/2 states can be reduced to values comparable with those for the | Ω| = 3/2 and | Ω| = 5/2 states by fixing A to its value in Ni + and then introducing an empirical correction factor for one off-diagonal orbital matrix element. In the second part of this paper the usual effective Hamiltonian B( J- L- S) 2 for a rotating diatomic molecule is used to derive expressions for the Ω-type doubling parameter p in the two | Ω| = 1/2 states. These expressions show (for certain sign conventions) that the sum of the two p values should be -2 B, but that

  20. Rotating Bioreactor

    NASA Technical Reports Server (NTRS)

    1988-01-01

    The NASA Bioreactor provides a low turbulence culture environment which promotes the formation of large, three-dimensional cell clusters. Due to their high level of cellular organization and specialization, samples constructed in the bioreactor more closely resemble the original tumor or tissue found in the body. NASA-sponsored bioreactor research has been instrumental in helping scientists to better understand normal and cancerous tissue development. In cooperation with the medical community, the bioreactor design is being used to prepare better models of human colon, prostate, breast and ovarian tumors. Cartilage, bone marrow, heart muscle, skeletal muscle, pancreatic islet cells, liver and kidney are just a few of the normal tissues currently being cultured in rotating bioreactors by investigators.

  1. (SO2)-S-34-O-16: High-resolution analysis of the (030),(101), (111), (002) and (201) vibrational states; determination of equilibrium rotational constants for sulfur dioxide and anharmonic vibrational constants

    SciTech Connect

    Lafferty, Walter; Flaud, Jean-marie; Ngom, El Hadji A.; Sams, Robert L.

    2009-01-02

    High resolution Fourier transform spectra of a sample of sulfur dioxide, enriched in 34S (95.3%). were completely analyzed leading to a large set of assigned lines. The experimental levels derived from this set of transitions were fit to within their experimental uncertainties using Watson-type Hamiltonians. Precise band centers, rotational and centrifugal distortion constants were determined. The following band centers in cm-1 were obtained: ν0(3ν2)=1538.720198(11), ν0(ν1+ν3)=2475.828004(29), ν0(ν1+ν2+ν3)=2982.118600(20), ν0(2ν3)=2679.800919(35), and ν0(2ν1+ν3)=3598.773915(38). The rotational constants obtained in this work have been fit together with the rotational constants of lower lying vibrational states [ W.J. Lafferty, J.-M. Flaud, R.L. Sams and EL Hadjiabib, in press] to obtain equilibrium constants as well as vibration-rotation constants. These equilibrium constants have been fit together with those of 32S16O2 [J.-M. Flaud and W.J. Lafferty, J. Mol. Spectrosc. 16 (1993) 396-402] leading to an improved equilibrium structure. Finally the observed band centers have been fit to obtain anharmonic rotational constants.

  2. Rotational bands in99Sr

    NASA Astrophysics Data System (ADS)

    Pfeiffer, B.; Monnand, E.; Pinston, J. A.; Münzel, J.; Möller, P.; Krumlinde, J.; Ziegert, W.; Kratz, K.-L.

    1984-02-01

    The β-decay of 59 ms99Rb has been studied at OSTIS. As is confirmed by RPA calculations with Nilsson model wave functions, the lowest energy levels in99Sr are consistent with rotational bands built on the [411 3/2], [413 5/2] and [422 3/2] Nilsson neutron configurations at 0, 423 and 1071 keV, respectively. All three bands have similar values of the inertial parameter ħ2/2θ indicating a nearly rigid rotor.

  3. Antimagnetic rotation in 104Pd

    NASA Astrophysics Data System (ADS)

    Rather, N.; Roy, S.; Datta, P.; Chattopadhyay, S.; Goswami, A.; Nag, S.; Palit, R.; Pal, S.; Saha, S.; Sethi, J.; Trivedi, T.; Jain, H. C.

    2014-06-01

    The electric quadrupole transition rates for the high-spin yrast states of 104Pd have been measured by using the Doppler-shift attenuation method. These values decrease with the increase of angular momentum, which can be associated with the phenomenon of antimagnetic rotation. In the present work, a numerical calculation based on the semiclassical particle plus rotor model for antimagnetic rotation has been employed, giving a good description of the experimental Routhian and the transition rates and providing conclusive evidence of antimagnetic rotation in a nucleus other than cadmium.

  4. The automated rotating shadowband spectroradiometer

    SciTech Connect

    Harrison, L.; Beik, M.A.; Michalsky, J.J.

    1993-11-01

    We are developing a photodiode array rotating shadowband spectroradiometer (RSS) as part of the Instrument Development Program (IDP) of the Atmospheric Radiation Measurement (ARM) Program of the United States Department of Energy (DOE). This instrument uses the automated rotating shadowband technique to separate and measure the spectrally resolved direct-normal, total horizontal, and diffuse horizontal irradiances in the 360 to 1060 nm wavelength region. It is intended as an instrument for the central facility of each of the cloud and radiation testbed (CART) sites, and will complement the array of multi-filter rotating shadowband radiometers (MFRSR) currently being deployed by ARM and other research programs including TOGA/COARE.

  5. Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

    NASA Astrophysics Data System (ADS)

    Eriksen, Janus J.; Sauer, Stephan P. A.; Mikkelsen, Kurt V.; Christiansen, Ove; Jensen, Hans Jørgen Aa.; Kongsted, Jacob

    2013-07-01

    We investigate the failure of time-dependent density functional theory (TDDFT) with the CAM-B3LYP exchange-correlation (xc) functional coupled to the polarisable embedding (PE) scheme (PE-CAM-B3LYP) in reproducing the solvatochromic shift of the lowest intense charge-transfer excitation in para-nitroaniline (pNA) in water by comparing with results obtained with the coupled cluster singles and doubles (CCSD) model also coupled to the polarisable embedding scheme (PE-CCSD). We determine the amount of charge separation in the ground and excited charge-transfer state with both methods by calculating the electric dipole moments in the gas phase and for 100 solvent configurations. We find that CAM-B3LYP overestimates the amount of charge separation inherent in the ground state and TDDFT/CAM-B3LYP drastically underestimates this amount in the excited charge-transfer state. As the errors in the solvatochromatic shift are found to be inverse proportional to the change in dipole moment upon excitation, we conclude that the flaws in the description of the solvatochromic shift of this excitation are related to TDDFT itself and how it responds to the solvent effects modelled by the PE scheme. We recommend therefore to benchmark results of TDDFT calculations with CAM-B3LYP for intramolecular charge-transfer excitations in molecular systems similar to pNA against higher level ab initio wave function methods, like, e.g. CCSD, prior to their use. Using the calculated change in dipole moment upon excitation as a measure for charge-transfer character, we furthermore confirm that the difference between excitation energies calculated with TDDFT and with the Tamm-Dancoff approximation (TDA) to TDDFT is indeed correlated with the charge-transfer character of a given electronic transition both in vacuo and in solution. This is supported by a corresponding correlation between the change in dipole moment and the size of the Λ index diagnostic for the investigated CT excitation.

  6. NEA rotations and binaries

    NASA Astrophysics Data System (ADS)

    Pravec, Petr; Harris, A. W.; Warner, B. D.

    2007-05-01

    Of nearly 3900 near-Earth asteroids known in June 2006, 325 have got estimated rotation periods. NEAs with sizes down to 10 meters have been sampled. Observed spin distribution shows a major changing point around D=200 m. Larger NEAs show a barrier against spin rates >11 d-1 (period P~2.2 h) that shifts to slower rates with increasing equatorial elongation. The spin barrier is interpreted as a critical spin rate for bodies held together by self-gravitation only, suggesting that NEAs larger than 200 m are mostly strenghtless bodies (i.e., with zero tensile strength), so called `rubble piles'. The barrier disappears at D<200 m where most objects rotate too fast to be held together by self-gravitation only, so a non-zero cohesion is implied in the smaller NEAs. The distribution of NEA spin rates in the `rubble pile' range (D>0.2 km) is non-Maxwellian, suggesting that other mechanisms than just collisions worked there. There is a pile up in front of the barrier (P of 2-3 h). It may be related to a spin up mechanism crowding asteroids to the barrier. An excess of slow rotators is seen at P>30 h. The spin-down mechanism has no clear lower limit on spin rate; periods as long as tens of days occur. Most NEAs appear to be in basic spin states with rotation around the principal axis. Excited rotations are present among and actually dominate in slow rotators with damping timescales >4.5 byr. A few tumblers observed among fast rotating coherent objects consistently appear to be more rigid or younger than the larger, rubble-pile tumblers. An abundant population of binary systems among NEAs has been found. The fraction of binaries among NEAs larger than 0.3 km has been estimated to be 15 +/-4%. Primaries of the binary systems concentrate at fast spin rates (periods 2-3 h) and low amplitudes, i.e., they lie just below the spin barrier. The total angular momentum content in the binary systems suggests that they formed at the critical spin rate, and that little or no angular

  7. A Translational Polarization Rotator

    NASA Technical Reports Server (NTRS)

    Chuss, David T.; Wollack, Edward J.; Pisano, Giampaolo; Ackiss, Sheridan; U-Yen, Kongpop; Ng, Ming wah

    2012-01-01

    We explore a free-space polarization modulator in which a variable phase introduction between right- and left-handed circular polarization components is used to rotate the linear polarization of the outgoing beam relative to that of the incoming beam. In this device, the polarization states are separated by a circular polarizer that consists of a quarter-wave plate in combination with a wire grid. A movable mirror is positioned behind and parallel to the circular polarizer. As the polarizer-mirror distance is separated, an incident liear polarization will be rotated through an angle that is proportional to the introduced phase delay. We demonstrate a prototype device that modulates Stokes Q and U over a 20% bandwidth.

  8. Bose-Einstein condensates in rotating lattices.

    PubMed

    Bhat, Rajiv; Holland, M J; Carr, L D

    2006-02-17

    Strongly interacting bosons in a two-dimensional rotating square lattice are investigated via a modified Bose-Hubbard Hamiltonian. Such a system corresponds to a rotating lattice potential imprinted on a trapped Bose-Einstein condensate. Second-order quantum phase transitions between states of different symmetries are observed at discrete rotation rates. For the square lattice we study, there are four possible ground-state symmetries.

  9. Tracing the Lowest Propeller Line in Magellanic High-mass X-Ray Binaries

    NASA Astrophysics Data System (ADS)

    Christodoulou, Dimitris M.; Laycock, Silas G. T.; Yang, Jun; Fingerman, Samuel

    2016-09-01

    We have combined the published observations of high-mass X-ray binary (HMXB) pulsars in the Magellanic Clouds with a new processing of the complete archival data sets from the XMM-Newton and Chandra observatories in an attempt to trace the lowest propeller line below which accretion to polar caps is inhibited by the centrifugal force and the pulsations from the most weakly magnetized pulsars cease. Previously published data reveal that some of the faster-spinning pulsars with spin periods of P S < 12 s, detected at relatively low X-ray luminosities L X , appear to define such a line in the P S -L X diagram, characterized by a magnetic moment of μ = 3 × 1029 G cm3. This value implies the presence of surface magnetic fields of B ≥ 3 × 1011 G in the compact objects of this class. Only a few quiescent HMXBs are found below the propeller line: LXP4.40 and SXP4.78, for which XMM-Newton and Chandra null detections respectively placed firm upper limits on their X-ray fluxes in deep quiescence; and A0538-66, for which many sub-Eddington detections have never measured any pulsations. On the other hand, the data from the XMM-Newton and Chandra archives show clearly that, during routine observation cycles, several sources have been detected below the propeller line in extremely faint, nonpulsating states that can be understood as the result of weak magnetospheric emission when accretion to the poles is centrifugally stalled or severely diminished. We also pay attention to the anomalous X-ray pulsar CXOU J010043.1-721134 that was reported in HMXB surveys. Its pulsations and locations near and above the propeller line indicate that this pulsar could be accreting from a fossil disk.

  10. Determination of the lowest-energy structure of Ag{sub 8} from first-principles calculations

    SciTech Connect

    Pereiro, M.; Baldomir, D.

    2005-10-15

    The ground-state electronic and structural properties and the electronic excitations of the lowest-energy isomers of the Ag{sub 8} cluster are calculated using density functional theory (DFT) and time-dependent DFT (TDDFT) in real-time and real-space schemes, respectively. The optical spectra provided by TDDFT predict that the D{sub 2d} dodecahedron isomer is the structural minimum of the Ag{sub 8} cluster. Indeed, it is borne out by the experimental findings.

  11. Rotating black hole hair

    NASA Astrophysics Data System (ADS)

    Gregory, Ruth; Kubizňák, David; Wills, Danielle

    2013-06-01

    A Kerr black hole sporting cosmic string hair is studied in the context of the abelian Higgs model vortex. It is shown that such a system displays much richer phenomenology than its static Schwarzschild or Reissner-Nordstrom cousins, for example, the rotation generates a near horizon `electric' field. In the case of an extremal rotating black hole, two phases of the Higgs hair are possible: large black holes exhibit standard hair, with the vortex piercing the event horizon. Small black holes on the other hand, exhibit a flux-expelled solution, with the gauge and scalar field remaining identically in their false vacuum state on the event horizon. This solution however is extremely sensitive to confirm numerically, and we conjecture that it is unstable due to a supperradiant mechanism similar to the Kerr-adS instability. Finally, we compute the gravitational back reaction of the vortex, which turns out to be far more nuanced than a simple conical deficit. While the string produces a conical effect, it is conical with respect to a local co-rotating frame, not with respect to the static frame at infinity.

  12. Snakes and spin rotators

    SciTech Connect

    Lee, S.Y.

    1990-06-18

    The generalized snake configuration offers advantages of either shorter total snake length and smaller orbit displacement in the compact configuration or the multi-functions in the split configuration. We found that the compact configuration can save about 10% of the total length of a snake. On other hand, the spilt snake configuration can be used both as a snake and as a spin rotator for the helicity state. Using the orbit compensation dipoles, the spilt snake configuration can be located at any distance on both sides of the interaction point of a collider provided that there is no net dipole rotation between two halves of the snake. The generalized configuration is then applied to the partial snake excitation. Simple formula have been obtained to understand the behavior of the partial snake. Similar principle can also be applied to the spin rotators. We also estimate the possible snake imperfections are due to various construction errors of the dipole magnets. Accuracy of field error of better than 10{sup {minus}4} will be significant. 2 refs., 5 figs.

  13. Analysis of R-band observations of an outburst of Comet 29P/Schwassmann-Wachmann 1 to place constraints on the nucleus' rotation state

    NASA Astrophysics Data System (ADS)

    Schambeau, Charles A.; Fernández, Yanga R.; Samarasinha, Nalin H.; Mueller, Beatrice E. A.; Woodney, Laura M.

    2017-03-01

    We present analysis of five nights of R-band observations of Comet 29P/Schwassmann-Wachmann 1 (SW1) taken on September 2008 which show the comet undergoing an outburst. Coma morphology shows a projected asymmetric shell of material expanding radially and four linear features on the northern side of the coma at position angles 37°, 78°, 300°, and 353°. Using the measured projected radial outflow velocity of 0.11 ±0.02 km/s for the shell material, we calculate an outburst time of UT 2008-09-21.03 ±0.95 days. By tracking the inner and outer extent of the northern linear features, we found that the features are fully contained within the expanding shell of material. This suggested both shell and linear features originated during the same event and activity originating from different regions on the nuclear surface are not necessary to generate both types of morphological structure observed. A 3-D Monte Carlo coma model was used to model the outburst. Morphological features present in the observations were modeled allowing constraints to be placed on the spin state of SW1's nucleus. The evolution of morphological features allows constraints on the rotation period P assuming an outburst duration Δt and the spin period constraints are expressed in terms of their ratio P/Δt. Since the spin-pole orientation could not be constrained, four spin-pole orientations were chosen for modeling the coma. Spin-period constraints for each assumed pole orientation are discussed. Overall, modeling suggested either a spin period on the order of days, a spin-pole orientation nearly along the sub-Earth direction, or a combination of both. To place an independent constraint on the outburst duration, radial surface-brightness profiles of the observations were compared with profiles from synthetic models, giving an upper-limit of Δt ≤ 1.5 days. Longer outbursts resulted in a higher number of dust grains in close proximity to the nucleus during the observations and a profile slope too

  14. Lowest optical excitations in molecular crystals: bound excitons versus free electron-hole pairs in anthracene.

    PubMed

    Hummer, Kerstin; Puschnig, Peter; Ambrosch-Draxl, Claudia

    2004-04-09

    By solving the Bethe-Salpeter equation for the electron-hole Green function for crystalline anthracene we find the lowest absorption peak generated by strongly bound excitons or by a free electron-hole pair, depending on the polarization direction being parallel to the short or the long molecular axis, respectively. Both excitations are shifted to lower energies by pressure. The physical difference of these excitations is apparent from the electron-hole wave functions. Our findings are a major contribution to solve the long-standing puzzle about the nature of the lowest optical excitations in organic materials.

  15. High-resolution photodetachment spectroscopy from the lowest threshold of O{sup -}

    SciTech Connect

    Joiner, Anne; Mohr, Robert H.; Yukich, J. N.

    2011-03-15

    We conducted photodetachment spectroscopy near the lowest detachment threshold from O{sup -} in a 1-T field with sufficient resolution to observe a magnetic field structure similar to that observed in experiments conducted at the threshold of the electron affinity. These observations included not only cyclotron structure but also, to a smaller degree, individual Zeeman thresholds. The experiment was conducted in a Penning ion trap and with a single-mode, tunable, amplified diode laser. Finally, analysis of our results yielded a measurement of the lowest threshold energy.

  16. Broadband Rotational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Pate, Brooks

    2014-06-01

    The past decade has seen several major technology advances in electronics operating at microwave frequencies making it possible to develop a new generation of spectrometers for molecular rotational spectroscopy. High-speed digital electronics, both arbitrary waveform generators and digitizers, continue on a Moore's Law-like development cycle that started around 1993 with device bandwidth doubling about every 36 months. These enabling technologies were the key to designing chirped-pulse Fourier transform microwave (CP-FTMW) spectrometers which offer significant sensitivity enhancements for broadband spectrum acquisition in molecular rotational spectroscopy. A special feature of the chirped-pulse spectrometer design is that it is easily implemented at low frequency (below 8 GHz) where Balle-Flygare type spectrometers with Fabry-Perot cavity designs become technologically challenging due to the mirror size requirements. The capabilities of CP-FTMW spectrometers for studies of molecular structure will be illustrated by the collaborative research effort we have been a part of to determine the structures of water clusters - a project which has identified clusters up to the pentadecamer. A second technology trend that impacts molecular rotational spectroscopy is the development of high power, solid state sources in the mm-wave/THz regions. Results from the field of mm-wave chirped-pulse Fourier transform spectroscopy will be described with an emphasis on new problems in chemical dynamics and analytical chemistry that these methods can tackle. The third (and potentially most important) technological trend is the reduction of microwave components to chip level using monolithic microwave integrated circuits (MMIC) - a technology driven by an enormous mass market in communications. Some recent advances in rotational spectrometer designs that incorporate low-cost components will be highlighted. The challenge to the high-resolution spectroscopy community - as posed by Frank De

  17. Direct non-Born-Oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D{sub 2} performed with explicitly correlated all-particle Gaussian functions

    SciTech Connect

    Sharkey, Keeper L.; Kirnosov, Nikita; Adamowicz, Ludwik

    2015-05-07

    Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D{sub 2} molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

  18. Correlation of Experimental and Theoretical Steady-State Spinning Motion for a Current Fighter Airplane Using Rotation-Balance Aerodynamic Data

    DTIC Science & Technology

    1978-07-01

    required for accurate simulation of spinning motions. Attempts to analytically model departure and spin entry characteristics using measured static...rate of the airplane. Simulated flight motions using measured large angle static aerodynamics did produce more representative motions in the stall...NASA Langley began a program to measure aerodynamic data on airplane models under constant rotating conditions. This program resulted in the

  19. Entrainment by a rotating magnetic field of a ferrofluid contained in a cylinder.

    PubMed

    Felderhof, B U

    2011-08-01

    Entrainment by a rotating magnetic field of a ferrofluid contained in a cylinder is studied on the basis of spin-diffusion theory. The equations for flow velocity and spin velocity, coupled to Maxwell's equations of magnetostatics, are solved in first-harmonic approximation under the assumption that the magnetic field is small compared to the saturation magnetization. The solution leads to a coupled set of nonlinear integral equations, which can be solved numerically by iteration in a recursive scheme by use of the analytic lowest order perturbation theory solution as the initial state. At a critical applied field, the recursive scheme shows bifurcation. At sufficiently high field, the solution with the lower rate of dissipation shows flow in the direction opposite to the rotating applied field.

  20. The Federal Transformation Intervention Model in Persistently Lowest Achieving High Schools: A Mixed-Methods Study

    ERIC Educational Resources Information Center

    Le Patner, Michelle B.

    2012-01-01

    This study examined the American Recovery and Reinvestment Act federal mandate of the Transformation Intervention Model (TIM) outlined by the School Improvement Grant, which was designed to turn around persistently lowest achieving schools. The study was conducted in four high schools in a large Southern California urban district that selected the…

  1. THE NUCLEUS OF COMET 10P/TEMPEL 2 IN 2013 AND CONSEQUENCES REGARDING ITS ROTATIONAL STATE: EARLY SCIENCE FROM THE DISCOVERY CHANNEL TELESCOPE

    SciTech Connect

    Schleicher, David G.; Knight, Matthew M.; Levine, Stephen E.

    2013-11-01

    We present new lightcurve measurements of Comet 10P/Tempel 2 carried out with Lowell Observatory's Discovery Channel Telescope in early 2013 when the comet was at aphelion. These data represent some of the first science obtained with this new 4.3 m facility. With Tempel 2 having been observed to exhibit a small but ongoing spin-down in its rotation period for over two decades, our primary goals at this time were two-fold. First, to determine its current rotation period and compare it to that measured shortly after its most recent perihelion passage in 2010, and second, to disentangle the spin-down from synodic effects due to the solar day and Earth's orbital motion and to determine the sense of rotation, i.e., prograde or retrograde. At our midpoint of 2013 February 24, the observed synodic period is 8.948 ± 0.001 hr, exactly matching the predicted prograde rotation solution based on 2010 results, and yields a sidereal period of the identical value due to the solar and Earth synodic components just canceling out during the interval of the 2013 observations. The retrograde solution is ruled out because the associated sidereal periods in 2010 and 2013 are quite different even though we know that extremely little outgassing, needed to produce torques, occurred in this interval. With a definitive sense of rotation, the specific amounts of spin-down to the sidereal period could be assessed. The nominal values imply that the rate of spin-down has decreased over time, consistent with the secular drop in water production since 1988. Our data also exhibited an unexpectedly small lightcurve amplitude which appears to be associated with viewing from a large, negative sub-Earth latitude, and a lightcurve shape deviating from a simple sinusoid implying a highly irregularly shaped nucleus.

  2. The ν 2 and 2ν 2 - ν 2 bands of 14N 16O 2: Electron Spin-Rotation and Hyperfine Contact Resonances in the (010) Vibrational State

    NASA Astrophysics Data System (ADS)

    Perrin, A.; Flaud, J. M.; Camypeyret, C.; Goldman, A.; Murcray, F. J.; Blatherwick, R. D.; Rinsland, C. P.

    1993-08-01

    High-resolution Fourier transform spectra covering the 720-920 cm -1 spectral region have been used to perform a reanalysis of the ν 2 band ((010)-(000) vibrational transition) together with the first analysis of the 2ν 2 - ν 2 hot band of nitrogen dioxide ((020)-(010) vibrational transition). The high-quality spectra show that, for numerous ν 2 lines, the hyperfine structure is easily observable in the case of resonances due to the hyperfine Fermi-type operator. By performing a full treatment of the spin-rotation and of the hyperfine operators, a new line list of the ν 2 band (positions and intensities) has been generated, and it is in excellent agreement with the experimental spectrum. Also, a thorough analysis of the 2ν 2 - ν 2 hot band has been performed leading to an extended set of new (020) spin-rotation levels. These levels, together with the {(100), (020), (001)} spin-rotation levels deduced previously from the analysis of the ν 1, 2ν 2, and ν 3 cold bands performed in the 6.3- to 7.5-μm spectral range [A. Perrin, J.-M. Flaud, C. Camy-Peyret. A.-M. Vasserot, G. Guelachvili, A. Goldman, F. J. Murcray, and R. D. Blatherwick, J. Mol. Spectrosc.154, 391-406 (1992)] were least-squares fitted, allowing one to derive a new set of vibrational band centers and rotational, spin-rotation, and interaction constants for the {(l00)(020)(001)} interacting states of 14N 16O 2.

  3. Gas Phase Conformations and Methyl Internal Rotation for 2-PHENYLETHYL Methyl Ether and its Argon Van Der Waals Complex from Fourier Transform Microwave Spectroscopy

    NASA Astrophysics Data System (ADS)

    Gurusinghe, Ranil M.; Tubergen, Michael

    2015-06-01

    A mini-cavity microwave spectrometer was used to record the rotational spectra arising from 2-phenylethyl methyl ether and its weakly bonded argon complex in the frequency range of 10.5 - 22 GHz. Rotational spectra were found for two stable conformations of the monomer: anti-anti and gauche-anti, which are 1.4 kJ mol-1 apart in energy at wB97XD/6-311++G(d,p) level. Doubled rotational transitions, arising from internal motion of the methyl group, were observed for both conformers. The program XIAM was used to fit the rotational constants, centrifugal distortion constants, and barrier to internal rotation to the measured transition frequencies of the A and E internal rotation states. The best global fit values of the rotational constants for the anti-anti conformer are A= 3799.066(3) MHz, B= 577.95180(17) MHz, C= 544.7325(3) MHz and the A state rotational constants of the gauche-anti conformer are A= 2676.1202(7) MHz, B= 760.77250(2) MHz, C= 684.78901(2) MHz. The rotational spectrum of 2-phenylethyl methyl ether - argon complex is consistent with the geometry where argon atom lies above the plane of the benzene moiety of gauche-anti conformer. Tunneling splittings were too small to resolve within experimental accuracy, likely due to an increase in three fold potential barrier when the argon complex is formed. Fitted rotational constants are A= 1061.23373(16) MHz, B= 699.81754(7) MHz, C= 518.33553(7) MHz. The lowest energy solvated ether - water complex with strong intermolecular hydrogen bonding has been identified theoretically. Progress on the assignment of the water complex will also be presented.

  4. Wormhole shadows in rotating dust

    NASA Astrophysics Data System (ADS)

    Ohgami, Takayuki; Sakai, Nobuyuki

    2016-09-01

    As an extension of our previous work, which investigated the shadows of the Ellis wormhole surrounded by nonrotating dust, in this paper we study wormhole shadows in a rotating dust flow. First, we derive steady-state solutions of slowly rotating dust surrounding the wormhole by solving relativistic Euler equations. Solving null geodesic equations and radiation transfer equations, we investigate the images of the wormhole surrounded by dust for the above steady-state solutions. Because the Ellis wormhole spacetime possesses unstable circular orbits of photons, a bright ring appears in the image, just as in Schwarzschild spacetime. The bright ring looks distorted due to rotation. Aside from the bright ring, there appear weakly luminous complex patterns by the emission from the other side of the throat. These structure could be detected by high-resolution very-long-baseline-interferometry observations in the near future.

  5. Digital rotation measurement unit

    DOEpatents

    Sanderson, S.N.

    1983-09-30

    A digital rotation indicator is disclosed for monitoring the position of a valve member having a movable actuator. The indicator utilizes mercury switches adapted to move in cooperation with the actuator. Each of the switches produces an output as it changes state when the actuator moves. A direction detection circuit is connected to the switches to produce a first digital signal indicative of the direction of rotation of the actuator. A count pulse generating circuit is also connected to the switches to produce a second digital pulse signal having count pulses corresponding to a change of state of any of the mercury switches. A reset pulse generating circuit is provided to generate a reset pulse each time a count pulse is generated. An up/down counter is connected to receive the first digital pulse signal and the second digital pulse signal and to count the pulses of the second digital pulse signal either up or down depending upon the instantaneous digital value of the first digital signal whereby a running count indicative of the movement of the actuator is maintained.

  6. Influence of Soil Management on Water Retention from Saturation to Oven Dryness and Dominant Soil Water States in a Vertisol under Crop Rotation

    NASA Astrophysics Data System (ADS)

    Vanderlinden, Karl; Pachepsky, Yakov; Pederera, Aura; Martinez, Gonzalo; Espejo, Antonio Jesus; Giraldez, Juan Vicente

    2014-05-01

    Unique water transfer and retention properties of Vertisols strongly affect their use in rainfed agriculture in water-limited environments. Despite the agricultural importance of the hydraulic properties of those soils, water retention data dryer than the wilting point are generally scarce, mainly as a result of practical constraints of traditional water retention measurement methods. In this work we provide a detailed description of regionalized water retention data from saturation to oven dryness, obtained from 54 minimally disturbed topsoil (0-0.05m) samples collected at a 3.5-ha experimental field in SW Spain where conventional tillage (CT) and direct drilling (DD) is compared in a wheat-sunflower-legume crop rotation on a Vertisol. Water retention was measured from saturation to oven dryness using sand and sand-kaolin boxes, a pressure plate apparatus and a dew point psychrometer, respectively. A common shape of the water retention curve (WRC) was observed in both tillage systems, with a strong discontinuity in its slope near -0.4 MPa and a decreasing spread from the wet to the dry end. A continuous function, consisting of the sum of a double exponential model (Dexter et al, 2008) and the Groenevelt and Grant (2004) model could be fitted successfully to the data. Two inflection points in the WRC were interpreted as boundaries between the structural and the textural pore spaces and between the textural and the intra-clay aggregate pore spaces. Water retention was significantly higher in DD (p<0.05) for pressure heads ranging from -0.006 to -0.32 MPa, and from -1.8 to -3.3 MPa. The magnitude of these differences ranged from 0.006 to 0.015 kg kg-1. The differential water capacity and associated equivalent pore-size distribution showed that these differences could be attributed to a combined effect of tillage and compaction, increasing and decreasing the amount of the largest pores in CT and DD, respectively, but resulting in a proportionally larger pore space

  7. A proposal for implementing an n-qubit controlled-rotation gate with three-level superconducting qubit systems in cavity QED.

    PubMed

    Yang, Chui-Ping

    2011-06-08

    We present a method for implementing an n-qubit controlled-rotation gate with three-level superconducting qubit systems in cavity quantum electrodynamics. The two logical states of a qubit are represented by the two lowest levels of each system while a higher energy level is used for the gate implementation. The method operates essentially by preparing a W state conditioned on the states of the control qubits, creating a single photon in the cavity mode, and then performing an arbitrary rotation on the states of the target qubit with the assistance of the cavity photon. It is interesting to note that the basic operational steps for implementing the proposed gate do not increase with the number of qubits n, and the gate operation time decreases as the number of qubits increases. This proposal is quite general, and can be applied to various types of superconducting devices in a cavity or coupled to a resonator.

  8. Frequency shifts of vibrational and rotational states of dilute H2, D2, and HD impurities in solid Ar under pressure

    NASA Astrophysics Data System (ADS)

    Silvi, B.; Chandrasekharan, V.; Chergui, M.; Etters, R. D.

    1986-02-01

    The frequency shifts of the vibrational and rotational transitions of H2, D2, and HD molecules trapped in solid Ar are calculated at zero temperature and at pressures 0<=P<=373 kbar. It is found that the pure vibrational and rotational-vibrational transition frequencies are strongly red-shifted in the solid at P=0, compared to gas-phase values, and the agreement with Raman scattering measurements is generally good. The calculated pure rotational transitions also show a small red shift at P=0 in the solid and are in generally good agreement with the measurements of Jodl and Bier, but less so with those of Prochaska and Andrews, who, except for D2(Ar), measure small blue shifts. The calculated local-mode frequencies of the impurity molecules in the solid at P=0 are also in good agreement with experiment, especially when thermal corrections are considered. With increasing pressure all transition frequencies and the local-mode frequencies are strongly blue-shifted with respect to P=0 solid values.

  9. The diurnal wind variation in the lowest 1500 ft in central Oklahoma - June 1966-May 1967.

    NASA Technical Reports Server (NTRS)

    Crawford, K. C.; Hudson, H. R.

    1973-01-01

    A one-year accumulation of wind data from a television tower in northern Oklahoma City has been analyzed on a diurnal basis. The annual mean speeds below the third level at 296 ft are lowest at night and highest during the day, and conversely the speeds up to the seventh level at 1458 ft are lowest during the day and highest at night. Generally, speed changes occur in short time periods shortly after sunrise and near sunset. Resultant wind directions veer most with height from 1700 to 1000 CST and least during midday. At all levels winds veer with time between 2100 and approximately 1100 CST and then back with time during the remaining hours.

  10. Equilibrium Strategy and Population-Size Effects in Lowest Unique Bid Auctions

    NASA Astrophysics Data System (ADS)

    Pigolotti, Simone; Bernhardsson, Sebastian; Juul, Jeppe; Galster, Gorm; Vivo, Pierpaolo

    2012-02-01

    In lowest unique bid auctions, N players bid for an item. The winner is whoever places the lowest bid, provided that it is also unique. We use a grand canonical approach to derive an analytical expression for the equilibrium distribution of strategies. We then study the properties of the solution as a function of the mean number of players, and compare them with a large data set of internet auctions. The theory agrees with the data with striking accuracy for small population-size N, while for larger N a qualitatively different distribution is observed. We interpret this result as the emergence of two different regimes, one in which adaptation is feasible and one in which it is not. Our results question the actual possibility of a large population to adapt and find the optimal strategy when participating in a collective game.

  11. Poverty Rate Hits Lowest Level since 1979 as Unemployment Reaches a 30-Year Low. News Release.

    ERIC Educational Resources Information Center

    Center on Budget and Policy Priorities, Washington, DC.

    This brief presents some U.S. Census figures on poverty and employment patterns for 1999. The percentage of U.S. citizens living in poverty declined to 11.8 percent in 1999, the lowest poverty rate since 1979, as poverty rates for people aged 65 and over, African Americans, Hispanic Americans, and people living in the South fell to all-time lows.…

  12. Transport Coefficients in Rotating Weakly Compressible Turbulence

    NASA Technical Reports Server (NTRS)

    Rubinstein, Robert; Zhou, Ye; Erlebacher, Gordon

    1998-01-01

    Analytical studies of compressible turbulence have found that compressible velocity fluctuations create both effective fluid transport properties and an effective equation of state. This paper investigates the effects of rotation on compressible turbulence. It is shown that rotation modifies the transport properties of compressible turbulence by replacing the turbulence time scale by a rotational time scale, much as rotation modifies the transport properties of incompressible turbulence. But thermal equilibrium properties are modified in a more complex manner. Two regimes are possible: one dominated by incompressible fluctuations, in which the sound speed is modified as it is in non-rotating turbulence, and a rotation dominated regime in which the sound speed enhancement is rotation dependent. The dimensionless parameter which discriminates between regimes is identified. In general, rotation is found to suppress the effects of compressibility. A novel feature of the present analysis is the use of a non-Kolmogorov steady state as the reference state of turbulence. introduction of such steady states expands the power and utility of analytical turbulence closures to a wider range of problems.

  13. Short-range photoassociation from the inner wall of the lowest triplet potential of 85Rb2

    NASA Astrophysics Data System (ADS)

    Carollo, R. A.; Carini, J. L.; Eyler, E. E.; Gould, P. L.; Stwalley, W. C.

    2016-10-01

    Ultracold photoassociation is typically performed at large internuclear separations, where the scattering wavefunction amplitude is large and Franck-Condon overlap is maximized. Recently, work by this group and others on alkali-metal diatomics has shown that photoassociation can efficiently form molecules at short internuclear distance in both homonuclear and heteronuclear dimers. We propose that this short-range photoassociation is due to excitation near the wavefunction amplitude maximum at the inner wall of the lowest triplet potential. We show that Franck-Condon factors (FCFs) from the highest-energy bound state can almost precisely reproduce FCFs from a low-energy scattering state, and that both calculations match experimental data from the near-zero positive-energy scattering state with reasonable accuracy. We also show that the corresponding photoassociation from the inner wall of the ground-state singlet potential at much shorter internuclear distance is weaker and undetectable under our current experimental conditions. We predict from FCFs that the strongest of these weaker short-range photoassociation transitions are one order of magnitude below our current sensitivity.

  14. Rotational excitations in two-color photoassociation

    NASA Astrophysics Data System (ADS)

    Hazra, Jisha; Deb, Bimalendu

    2010-02-01

    We show that it is possible to excite higher rotational states J>2 in ultracold photoassociation by two laser fields. Usually higher J states are suppressed in photoassociation at ultracold temperatures in the regime of Wigner threshold laws. We propose a scheme in which one strong laser field drives photoassociation transition close to either J=1 or J=2 rotational state of a particular vibrational level of an electronically excited molecule. The other laser field is tuned near photoassociation resonance with J>2 rotational levels of the same vibrational state. The strong laser field induces a strong continuum-bound dipole coupling. The resulting dipole force between two colliding atoms modifies the continuum states forming continuum-bound dressed states with a significant component of higher partial waves in the continuum configuration. When the second laser is scanned near the resonance of the higher J states, these states become populated due to photoassociative transitions from the modified continuum.

  15. Characterization of the restricted rotation of the dimethyl groups in chemically N-terminal 13C-labeled antifreeze glycoproteins: A temperature-dependent study in water to ice through the supercooled state

    NASA Astrophysics Data System (ADS)

    Krishnan, V. V.; Lau, Edmond Y.; Tsvetkova, Nelly M.; Feeney, Robert E.; Fink, William H.; Yeh, Yin

    2005-07-01

    Site-specific chemical modification, especially with isotopically enriched groups, allows one to study the structure and dynamics of proteins for which uniform enrichment is difficult. When the N-terminal alanine in antifreeze glycoprotein (AFGP) is replaced with an N,N-dimethyl alanine the methyl groups show signatures of slow rotation about the C-N bond. In order to separate the local dynamics of the N-terminus from the overall protein dynamics, we present a complete characterization of this dynamics. Temperature-dependent nuclear magnetic-resonance experiments from room temperature to subzero temperatures, including the supercooled state and in the presence of ice, are presented. Quantum chemical calculations are also performed on a localized N-terminus of the AFGP. Our results show that in the solution state at room temperature and in the super cooled regime, the dimethyl groups undergo a slow, restricted rotation with an unequal distribution of population between two major conformations. At lower temperatures in the presence of ice, the dynamics become much more complex due to freezing out of several conformational states. Based on these results, we conclude that the segmental dynamics of the N-terminus are local to the first residue and do not affect the overall dynamics of the protein.

  16. Rotational spectroscopy as a tool to investigate interactions between vibrational polyads in symmetric top molecules: Low-lying states v8 ⩽ 2 of methyl cyanide, CH3CN

    NASA Astrophysics Data System (ADS)

    Müller, Holger S. P.; Brown, Linda R.; Drouin, Brian J.; Pearson, John C.; Kleiner, Isabelle; Sams, Robert L.; Sung, Keeyoon; Ordu, Matthias H.; Lewen, Frank

    2015-06-01

    Rotational and rovibrational spectra of methyl cyanide were recorded to analyze interactions in low-lying vibrational states and to construct line lists for radio astronomical observations as well as for infrared spectroscopic investigations of planetary atmospheres. The rotational spectra cover large portions of the 36-1627 GHz region. In the infrared (IR), a spectrum was recorded for this study in the region of 2ν8 around 717 cm-1 with assignments covering 684-765 cm-1. Additional spectra in the ν8 region were used to validate the analysis. Information on the K level structure of CH3CN is almost exclusively obtained from IR spectra, as are basics of the J level structure. The large amount and the high accuracy of the rotational data improves knowledge of the J level structure considerably. Moreover, since these data extend to much higher J and K quantum numbers, they allowed us to investigate for the first time in depth local interactions between these states which occur at high K values. In particular, we have detected several interactions between v8 = 1 and 2. Notably, there is a strong Δv8 = ± 1 , ΔK = 0 , Δl = ± 3 Fermi resonance between v8 =1-1 and v8 =2+2 at K = 14 . Pronounced effects in the spectrum are also caused by resonant Δv8 = ± 1 , ΔK = ∓ 2 , Δl = ± 1 interactions between v8 = 1 and 2 at K = 13 , l = - 1 / K = 11 , l = 0 and at K = 15 , l = + 1 / K = 13 , l = + 2 . An equivalent resonant interaction occurs between K = 14 of the ground vibrational state and K = 12 , l = + 1 of v8 = 1 for which we present the first detailed account. A preliminary account was given in an earlier study on the ground vibrational state. Similar resonances were found for CH3CCH and, more recently, for CH3NC, warranting comparison of the results. From data pertaining to v8 = 2 , we also investigated rotational interactions with v4 = 1 as well as Δv8 = ± 1 , ΔK = 0 , Δl = ± 3 Fermi interactions between v8 = 2 and 3. We have derived N2- and self

  17. Rapidly rotating boson molecules with long- or short-range repulsion: An exact diagonalization study

    SciTech Connect

    Baksmaty, Leslie O.; Yannouleas, Constantine; Landman, Uzi

    2007-02-15

    The Hamiltonian for a small number N{<=}11 of bosons in a rapidly rotating harmonic trap, interacting via a short range (contact potential) or a long range (Coulomb) interaction, is studied via an exact diagonalization in the lowest Landau level. Our analysis shows that, for both low and high fractional fillings, the bosons localize and form rotating boson molecules (RBMs) consisting of concentric polygonal rings. Focusing on systems with the number of trapped atoms sufficiently large to form multiring bosonic molecules, we find that, as a function of the rotational frequency and regardless of the type of repulsive interaction, the ground-state angular momenta grow in specific steps that coincide with the number of localized bosons on each concentric ring. Comparison of the conditional probability distributions (CPDs) for both interactions suggests that the degree of crystalline correlations appears to depend more on the fractional filling {nu} than on the range of the interaction. The RBMs behave as nonrigid rotors, i.e., the concentric rings rotate independently of each other. At filling fractions {nu}<1/2, we observe well developed crystallinity in the CPDs (two-point correlation functions). For larger filling fractions {nu}>1/2, observation of similar molecular patterns requires consideration of even higher-order correlation functions.

  18. Rotationally resolved {tilde{B}} leftarrow {tilde{X}} electronic spectra of the isopropoxy radical: A comparative study

    NASA Astrophysics Data System (ADS)

    Liu, Jinjun; Melnik, Dmitry; Miller, Terry A.

    2013-09-01

    The tilde{B} - tilde{X} laser-induced-fluorescence spectrum of jet-cooled isopropoxy radical (i-C3H7O.) has been recorded. Using an isolated state model the observed rotational and fine structure of the origin band has been well simulated to determine rotational constants for both the tilde{X} and tilde{B} states and the electron spin-rotation constants of the tilde{X} state. The line intensities are well simulated with a parallel transition type, requiring the same symmetry for the levels involved of each the tilde{X} and tilde{B} state, which confirms the previous suggestion that going from ethoxy (C2H5O.) to isopropoxy, the energy ordering of the electron configurations with in- and out-of-plane half-filled p-orbitals of the oxygen atom is reversed and the ground vibronic symmetry changes from a″ to a'. However, the observed spin-rotation coupling constants are not consistent with their predication from either semi-empirical theory or quantum chemical calculations. Additionally, the lack of observed transitions involving the out-of-plane transition moment component is not consistent with high level electronic structure calculations suggesting mixing of vibronic levels by strong spin-orbit coupling. A new twofold model has been developed that explicitly includes Coriolis and spin-orbit coupling between different vibronic levels. This model renders the discrepancy between theoretical and experimental spin-rotation constants moot. Moreover, it determines independently the contributions to the observed splitting between the lowest two levels, resulting from non-relativistic kinetic and Coulombic effects, and that due to the relativistic spin-orbit interaction. The experimental values show that these effects are comparable, but that the vibronic one is slightly more important. This result is at variance with state-of-the-art electronic structure calculations which otherwise do a remarkably good job of describing the ground state of isopropoxy.

  19. Theoretical volume profiles for conformational changes: Application to internal rotation of benzene ring in 1,12-dimethoxy-[12]-paracyclophane

    NASA Astrophysics Data System (ADS)

    Wiebe, Heather; Louwerse, Miranda; Weinberg, Noham

    2017-03-01

    Identification of the transition state is an important step in the study of reaction kinetics and mechanisms. However, for non-rigid chemical systems where multiple viable reaction pathways may exist, enumeration of all possible transition states quickly becomes computationally expensive, if at all feasible. As an alternative approach, we recently proposed a methodology where the volumetric properties of a flexible reaction system are used to locate its transition state ensemble through a comparison of its theoretically determined volume profile and experimental activation volumes derived from high pressure kinetic data. In this work, we apply this method to internal rotation of the benzene ring in 1,12-dimethoxy-[12]-paracyclophane. For this system, the transition state ensemble was found to be the state with the lowest volume, where the benzene ring and the flexible methylene tether are coplanar. This result was verified by comparison with a Gibbs free energy profile obtained via umbrella sampling.

  20. On an inconsistency between experimental and non-empirical data on the lifetimes of electronic-vibrational-rotational states of the H2, HD, and D2 molecules

    NASA Astrophysics Data System (ADS)

    Astashkevich, S. A.; Lavrov, B. P.

    2015-10-01

    A comparative analysis is carried out for all published to date experimental and non-empirical data on radiative lifetime of electronic-vibrational-rotational (EVR) levels for the three most common isotopologues of the hydrogen molecule. It is found that 792 available experimental values are extremely fragmentary. The majority of EVR levels have been studied only in one work. The available data give no clear notion about dependences of the radiative lifetime on the vibrational and rotational quantum numbers and complicates comparison of the results obtained by means of different methods and/or in different works. Comparison with non-empirical results is hampered by the absence of computational results for 24, 30, and 90% experimentally studied EVR levels of H2, D2, and HD, respectively. It is shown that, for a significant number EVR levels (46, 68, and 80%, respectively, for H2, D2, and HD), which have been studied both experimentally and theoretically, there is a direct contradiction between experimental and computational results on the radiative lifetime. More accurate and independent experimental measurements of the radiative lifetimes and more accurate non-empirical calculations with the use of nonadiabatic models are needed to resolve the revealed contradictions.

  1. The chaotic rotation of Hyperion

    NASA Technical Reports Server (NTRS)

    Wisdom, J.; Peale, S. J.; Mignard, F.

    1984-01-01

    Under the assumption that the satellite is rotating about a principal axis that is normal to its orbit plane, a plot of spin rate-versus-orientation for Hyperion at the pericenter of its orbit has revealed a large, chaotic zone surrounding Hyperion's synchronous spin-orbit state. The chaotic zone is so large that it surrounds the 1/2 and 2 states, and libration in the 3/2 state is not possible. Rotation in the chaotic zone is also attitude-unstable. As tidal dissipation drives Hyperion's spin toward a nearly synchronous value, Hyperion necessarily enters the large chaotic zone, becoming attitude-unstable and tumbling. It is therefore predicted that Hyperion will be found to be tumbling chaotically.

  2. Time to lowest postoperative carcinoembryonic antigen level is predictive on survival outcome in rectal cancer

    PubMed Central

    Yu, Huichuan; Luo, Yanxin; Wang, Xiaolin; Bai, Liangliang; Huang, Pinzhu; Wang, Lei; Huang, Meijin; Deng, Yanhong; Wang, Jianping

    2016-01-01

    This study was to investigate whether the time to the lowest postoperative CEA can predict cancer survival. We enrolled 155 rectal cancer patients in this retrospective and longitudinal cohort study. Deepness of response (DpR) of CEA refers to the relative change of the lowest postoperative CEA level from baseline, and time to DpR (TTDpR) refers to the time from surgery to the lowest postoperative CEA level. The median of TTDpR and DpR was 4.5 (range, 3.0–18.0) weeks and −67% (range, −99% to 114%) respectively. Patients with TTDpR 4.5 weeks. Using TTDpR as a continuous variable, the HR of DFS and OS was 1.13 (95% CI 1.06–1.22, P = 0.001) and 1.17 (95% CI 1.07–1.29, P = 0.001) respectively. On multivariate analysis, the predictive value of prolonged TTDpR remained [adjusted HRs: 1.12 (95% CI 1.03–1.21, P = 0.006) and 1.17 (95% CI 1.06–1.28, P = 0.001)]. These findings remained significant in patients with normal preoperative CEA. Our results showed prolonged TTDpR of CEA independently predicted unfavorable survival outcomes, regardless of whether preoperative CEA was elevated or not. PMID:27658525

  3. Shear rotation numbers

    NASA Astrophysics Data System (ADS)

    Doeff, E.; Misiurewicz, M.

    1997-11-01

    This paper presents results on rotation numbers for orientation-preserving torus homeomorphisms homotopic to a Dehn twist. Rotation numbers and the rotation set for such homeomorphisms have been defined and initially investigated by the first author in a previous paper. Here we prove that each rotation number 0951-7715/10/6/017/img5 in the interior of the rotation set is realized by some compact invariant set, and that there is an ergodic measure on that set with mean rotation number 0951-7715/10/6/017/img5. It is also proved that the function which assigns its rotation set to such a homeomorphism is continuous. Finally, a counterexample is presented that shows that rational extremal points of the shear rotation set do not necessarily correspond to any periodic orbits.

  4. Power Harvesting from Rotation?

    ERIC Educational Resources Information Center

    Chicone, Carmen; Feng, Z. C.

    2008-01-01

    We show the impossibility of harvesting power from rotational motions by devices attached to the rotating object. The presentation is suitable for students who have studied Lagrangian mechanics. (Contains 2 figures.)

  5. Rotator cuff exercises

    MedlinePlus

    ... to these tendons may result in: Rotator cuff tendinitis, which is irritation and swelling of these tendons ... Brien MJ, Leggin BG, Williams GR. Rotator cuff tendinopathies and tears: surgery and therapy. In: Skirven TM, ...

  6. A search for the lowest-energy conformer of interstellar glycine

    NASA Astrophysics Data System (ADS)

    Hollis, J. M.; Snyder, L. E.; Suenram, R. D.; Lovas, F. J.

    1980-11-01

    The first search for the lowest-energy conformation of interstellar glycine has been carried out. An emission line has been detected in Sgr B2 which is coincident in frequency with the J(K-K+) = 14(1, 14)-13(1, 13) transition of conformer I glycine; while the carrier of the observed line is uncertain, no other frequency-coincident species are known, and hence glycine cannot be ruled out. Several previously unidentified lines have been identified as methyl formate. Evidence for the existence of the elusive interstellar ethylene oxide, the only reported interstellar ring-structure molecule, is discussed.

  7. Evolutionary optimization of rotational population transfer

    SciTech Connect

    Rouzee, Arnaud; Vrakking, Marc J. J.; Ghafur, Omair; Gijsbertsen, Arjan; Vidma, Konstantin; Meijer, Afric; Zande, Wim J. van der; Parker, David; Shir, Ofer M.; Baeck, Thomas

    2011-09-15

    We present experimental and numerical studies on control of rotational population transfer of NO(J=1/2) molecules to higher rotational states. We are able to transfer 57% of the population to the J=5/2 state and 46% to J=9/2, in good agreement with quantum mechanical simulations. The optimal pulse shapes are composed of pulse sequences with delays corresponding to the beat frequencies of states on the rotational ladder. The evolutionary algorithm is limited by experimental constraints such as volume averaging and the finite laser intensity used, the latter to circumvent ionization. Without these constraints, near-perfect control (>98%) is possible. In addition, we show that downward control, moving molecules from high to low rotational states, is also possible.

  8. Shaft-Rotation Detector

    NASA Technical Reports Server (NTRS)

    Randall, Richard L.

    1990-01-01

    Signal-processing subsystem generates signal indicative of rotation of shaft from output of accelerometer mounted on housing of bearing supporting shaft. Output of subsystem binary signal at frequency of rotation of shaft. Part of assembly of electronic equipment measuring vibrations in rotating machinery. Accelerometer mounted in such way sensitive to vibrations of shaft perpendicular to axis. Output of accelerometer includes noise and components of vibration at frequencies higher than rotational frequency of shaft.

  9. Rotating colloids in rotating magnetic fields: Dipolar relaxation and hydrodynamic coupling

    NASA Astrophysics Data System (ADS)

    Coughlan, Anna C. H.; Bevan, Michael A.

    2016-10-01

    Video microscopy (VM) experiments and Brownian dynamics (BD) simulations were used to measure and model superparamagnetic colloidal particles in rotating magnetic fields for interaction energies on the order of the thermal energy, kT . Results from experiments and simulations were compared for isolated particle rotation, particle rotation within doublets, doublet rotation, and separation within doublets vs field rotation frequency. Agreement between VM and BD results was obtained at all frequencies and amplitudes only by including exact two-body hydrodynamic interactions and relevant relaxation times of magnetic dipoles. Frequency-dependent particle forces and torques cause doublets to rotate at low frequencies via dipolar interactions and at high frequencies via hydrodynamic translation-rotation coupling. By matching measurements and simulations for a range of conditions, our findings unambiguously demonstrate the quantitative forms of dipolar and hydrodynamic interactions necessary to capture nonequilibrium, steady-state dynamics of Brownian colloids in magnetic fields.

  10. Accurate calculations of bound rovibrational states for argon trimer

    SciTech Connect

    Brandon, Drew; Poirier, Bill

    2014-07-21

    This work presents a comprehensive quantum dynamics calculation of the bound rovibrational eigenstates of argon trimer (Ar{sub 3}), using the ScalIT suite of parallel codes. The Ar{sub 3} rovibrational energy levels are computed to a very high level of accuracy (10{sup −3} cm{sup −1} or better), and up to the highest rotational and vibrational excitations for which bound states exist. For many of these rovibrational states, wavefunctions are also computed. Rare gas clusters such as Ar{sub 3} are interesting because the interatomic interactions manifest through long-range van der Waals forces, rather than through covalent chemical bonding. As a consequence, they exhibit strong Coriolis coupling between the rotational and vibrational degrees of freedom, as well as highly delocalized states, all of which renders accurate quantum dynamical calculation difficult. Moreover, with its (comparatively) deep potential well and heavy masses, Ar{sub 3} is an especially challenging rare gas trimer case. There are a great many rovibrational eigenstates to compute, and a very high density of states. Consequently, very few previous rovibrational state calculations for Ar{sub 3} may be found in the current literature—and only for the lowest-lying rotational excitations.

  11. Accurate calculations of bound rovibrational states for argon trimer

    NASA Astrophysics Data System (ADS)

    Brandon, Drew; Poirier, Bill

    2014-07-01

    This work presents a comprehensive quantum dynamics calculation of the bound rovibrational eigenstates of argon trimer (Ar3), using the ScalIT suite of parallel codes. The Ar3 rovibrational energy levels are computed to a very high level of accuracy (10-3 cm-1 or better), and up to the highest rotational and vibrational excitations for which bound states exist. For many of these rovibrational states, wavefunctions are also computed. Rare gas clusters such as Ar3 are interesting because the interatomic interactions manifest through long-range van der Waals forces, rather than through covalent chemical bonding. As a consequence, they exhibit strong Coriolis coupling between the rotational and vibrational degrees of freedom, as well as highly delocalized states, all of which renders accurate quantum dynamical calculation difficult. Moreover, with its (comparatively) deep potential well and heavy masses, Ar3 is an especially challenging rare gas trimer case. There are a great many rovibrational eigenstates to compute, and a very high density of states. Consequently, very few previous rovibrational state calculations for Ar3 may be found in the current literature—and only for the lowest-lying rotational excitations.

  12. Rotations with Rodrigues' Vector

    ERIC Educational Resources Information Center

    Pina, E.

    2011-01-01

    The rotational dynamics was studied from the point of view of Rodrigues' vector. This vector is defined here by its connection with other forms of parametrization of the rotation matrix. The rotation matrix was expressed in terms of this vector. The angular velocity was computed using the components of Rodrigues' vector as coordinates. It appears…

  13. The rotation of the Sun's core.

    NASA Astrophysics Data System (ADS)

    Paterno, L.; Sofia, S.; di Mauro, M. P.

    1996-10-01

    The rotation of the Sun's core, below 0.3Rsun_, is inferred from two independent new results. The first is based on the recent oblateness measurements carried out by the Solar Disk Sextant (SDS) instrument outside the Earth's atmosphere, and the second on the very accurate measurements of rotational splittings of the lowest degree acoustic modes, carried out in the framework of the helioseismic network IRIS. By using the theory of slowly rotating stars applied to a solar standard model, we deduce a set of rotational laws for the innermost layers, which are consistent with both the measured oblateness value and the results of the inversion of helioseismic data. The SDS and IRIS results indicate that the Sun's central regions rotate at a rate in between 1.5 and 2 times the surface equatorial angular velocity. As a result of our analysis, we deduce a quadrupole moment J_2_=2.22x10^-7^, which implies an advance of Mercury's perihelion of 42.98arcsec/c, in agreement with the theory of General Relativity and the measurements of Mercury's orbit by means of planetary radar ranging. However, very recent results obtained by the helioseismic network BISON indicate that core rotation is even slower than the polar surface rotation and therefore imply a completely different scenario than that proposed here. If we assume the intermediate solution of rigid body rotation, an alternate source of the oblateness may be attributed to a magnetic field of the order of 10^5^Gauss in the interior of the Sun.

  14. Comparative structural and vibrational study of the four lowest energy conformers of serotonin

    NASA Astrophysics Data System (ADS)

    Jha, Omkant; Yadav, T. K.; Yadav, R. A.

    2017-02-01

    A computational investigation of all possible lowest energy conformers of serotonin was carried out at the B3LYP/6-311 ++G** level. Out of the 14 possible lowest energy conformers, the first 4 conformers were investigated thoroughly for the optimized geometries, fundamental frequencies, the potential energy distributions, APT and natural charges, natural bond orbital (NBO) analysis, MEP, Contour map, total density array, HOMO, LUMO energies. The second third and fourth conformers are energetically at higher temperatures of 78, 94 and 312 K respectively with respect to the first one. Bond angles and bond lengths do not show significant variations while the dihedral angles vary significantly in going from one conformer to the other. Some of the vibrational modes of the indole moiety are conformation dependent to some extent whereas most of the normal modes of vibration of amino-ethyl side chain vary significantly in going from one conformer to conformer. The MEP for the four conformers suggested that the sites of the maximum positive and negative ESP change on changing the conformation. The charges at some atomic sites also change significantly from conformer to conformer.

  15. Selecting the column configuration with lowest media replacement cost for small adsorption systems.

    PubMed

    Bausk, Artem S; Dvorak, Bruce I

    2016-04-15

    A framework was developed for preliminary evaluation of the relative media replacement costs of three alternative column configurations used for adsorption systems with two vessels, such as those serving small systems. The media replacement cost is the cost of fresh media and the replacement service cost (including transportation, labor, and other non-material costs). Cost normalization methods were developed in part based on the data from US EPA Arsenic Treatment Technology Demonstration Program. Adsorption equilibrium and kinetics were modeled using the PSDM model and breakthrough curves were normalized using the target effluent to influent concentration ratio (C/Co) and the mass transfer zone fraction (%MTZBT). Two factors were found to be important for the relative replacement cost of each configuration - the frequency which at least one column needed replacement of media, and the cycle replacement cost (CRCost) which is a combination of the fresh media cost and the replacement service cost. The lead-lag configuration has the lowest annual replacement cost at low target C/Co, high %MTZBT, and high CRCost ratios. The parallel configuration performs better at high target C/Co, high %MTZBT, and high CRCost ratios. Although the single configuration (two columns operated in tandem and replaced simultaneously) has higher media consumption compared to lead-lag and parallel, it can result in the lowest replacement cost at short %MTZBT and very low CRCost ratios due to savings in the replacement service cost.

  16. Identifying the lowest effective dose of acetazolamide for the prophylaxis of acute mountain sickness: systematic review and meta-analysis

    PubMed Central

    Low, Emma V; Gupta, Vaibhav; Schedlbauer, Angela; Grocott, Michael P W

    2012-01-01

    Objectives To assess the efficacy of three different daily doses of acetazolamide in the prevention of acute mountain sickness and to determine the lowest effective dose. Design Systematic review and meta-analysis. Data sources Medline and Embase along with a hand search of selected bibliographies. No language restrictions were applied. Study selection Randomised controlled trials assessing the use of acetazolamide at 250 mg, 500 mg, or 750 mg daily versus placebo in adults as a drug intervention for the prophylaxis of acute mountain sickness. Included studies were required to state the administered dose of acetazolamide and to randomise participants before ascent to either acetazolamide or placebo. Two reviewers independently carried out the selection process. Data extraction Two reviewers extracted data concerning study methods, pharmacological intervention with acetazolamide, method of assessment of acute mountain sickness, and event rates in both control and intervention groups, which were verified and analysed by the review team collaboratively. Data synthesis 11 studies (with 12 interventions arms) were included in the review. Acetazolamide at doses of 250 mg, 500 mg, and 750 mg were all effective in preventing acute mountain sickness above 3000 m, with a combined odds ratio of 0.36 (95% confidence interval 0.28 to 0.46). At a dose of 250 mg daily the number needed to treat for acetazolamide to prevent acute mountain sickness was 6 (95% confidence interval 5 to 11). Heterogeneity ranged from I2=0% (500 mg subgroup) to I2=44% (750 mg subgroup). Conclusions Acetazolamide in doses of 250 mg, 500 mg, and 750 mg daily are all more effective than placebo for preventing acute mountain sickness. Acetazolamide 250 mg daily is the lowest effective dose to prevent acute mountain sickness for which evidence is available. PMID:23081689

  17. Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

    SciTech Connect

    Pirali, O.; Gruet, S.; Kisiel, Z.; Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G.

    2015-03-14

    Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C{sub 9}H{sub 7}N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν{sub 45} and ν{sub 44} vibrational modes (located at about 168 cm{sup −1} and 178 cm{sup −1}, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.

  18. SEAL FOR ROTATING SHAFT

    DOEpatents

    Coffman, R.T.

    1957-12-10

    A seal is described for a rotatable shaft that must highly effective when the shaft is not rotating but may be less effective while the shaft is rotating. Weights distributed about a sealing disk secured to the shaft press the sealing disk against a tubular section into which the shiilt extends, and whem the shaft rotates, the centrifugal forces on the weights relieve the pressurc of the sealing disk against the tubular section. This action has the very desirible result of minimizing the wear of the rotating disk due to contact with the tubular section, while affording maximum sealing action when it is needed.

  19. Visualizing molecular unidirectional rotation

    NASA Astrophysics Data System (ADS)

    Lin, Kang; Song, Qiying; Gong, Xiaochun; Ji, Qinying; Pan, Haifeng; Ding, Jingxin; Zeng, Heping; Wu, Jian

    2015-07-01

    We directly visualize the spatiotemporal evolution of a unidirectional rotating molecular rotational wave packet. Excited by two time-delayed polarization-skewed ultrashort laser pulses, the cigar- or disk-shaped rotational wave packet is impulsively kicked to unidirectionally rotate as a quantum rotor which afterwards disperses and exhibits field-free revivals. The rich dynamics can be coherently controlled by varying the timing or polarization of the excitation laser pulses. The numerical simulations very well reproduce the experimental observations and intuitively revivify the thoroughgoing evolution of the molecular rotational wave packet of unidirectional spin.

  20. How to Calculate Spin-Spin Coupling and Spin-Rotation Coupling Strengths and Their Uncertainties from Spectroscopic Data: Application to the c(1^3Σ_g^+) State of Diatomic Lithium

    NASA Astrophysics Data System (ADS)

    Dattani, Nikesh S.; Li, Xuan

    2013-06-01

    Recent high-resolution (± 0.00002 cm^{-1}) photo-association spectroscopy (PAS) data of seven previously unexplored vibrational levels of the 1^3Σ_g^+ state of Li_2 have allowed for the first ever experimental determination of the spin-spin (λ_v) and spin-rotation (γ_v) coupling constants in a diatomic lithium system. For triplet states of diatomic molecules such as the 1^3Σ_g^+ state of Li_2, the three spin-spin/spin-rotation resolved energies associated with a ro-vibrational state |v,N> were expressed explicity in terms of B_v, λ_v, and γ_v in 1929 by Kramer's first-order formulas and then in 1937 by Schlapp's more refined formulas. Given spectroscopic data, while it has never been difficult to extract λ_v and γ_v from Schlapp's formulas, it has been a challenge to reliably predict how accurate these extracted values are. This is for two reasons: (1) the lack of a rigorous method to estimate the uncertainty in B_v, (2) the non-linearity of Schlapp's coupled equations has meant that traditionally they have had to be solved numerically by Newton iterations which makes error propagation difficult. The former challenge has been this year solved by Le Roy with a modification of Hutson's perturbation theory of, and the latter problem has now been solved by symbolic computing software that solves Schlapp's coupled non-linear equations analytically for the first time since their introduction in 1937. M. Semczuk, X. Li, W. Gunton, M. Haw, N. Dattani, J. Witz, A. Mills, D. Jones, K. Madison, Physical Review A {87}, XX (2013) H. Kramers, Zeitschrift fur Physik {53}, 422 (1929) R. Schlapp, Physical Review {51}, 342 (1937) J. Hutson, J. Phys. B, {14}, 851 (1981)

  1. Lowest-lying even-parity {\\bar{B}}_s mesons: heavy-quark spin-flavor symmetry, chiral dynamics, and constituent quark-model bare masses

    NASA Astrophysics Data System (ADS)

    Albaladejo, M.; Fernandez-Soler, P.; Nieves, J.; Ortega, P. G.

    2017-03-01

    The discovery of the D^*_{s0}(2317) and D_{s1}(2460) resonances in the charmed-strange meson spectra revealed that formerly successful constituent quark models lose predictability in the vicinity of two-meson thresholds. The emergence of non-negligible effects due to meson loops requires an explicit evaluation of the interplay between Q{\\bar{q}} and (Q{\\bar{q}})(q{\\bar{q}}) Fock components. In contrast to the c{\\bar{s}} sector, there is no experimental evidence of J^P=0^+,1^+ bottom-strange states yet. Motivated by recent lattice studies, in this work the heavy-quark partners of the D_{s0}^*(2317) and D_{s1}(2460) states are analyzed within a heavy meson chiral unitary scheme. As a novelty, the coupling between the constituent quark-model P-wave {\\bar{B}}_s scalar and axial mesons and the {\\bar{B}}^{(*)}K channels is incorporated employing an effective interaction, consistent with heavy-quark spin symmetry, constrained by the lattice energy levels.

  2. The forbidden rotational Q branch of CH 3SiF 3: A study in internal rotation

    NASA Astrophysics Data System (ADS)

    Styger, C.; Ozier, I.; Wang, S.-X.; Bauder, A.

    2006-09-01

    The pure rotational spectrum driven by the small dipole moment produced perpendicular to the symmetry axis by centrifugal distortion has been investigated for CH 3SiF 3 in the ground vibrational state using a Fourier transform waveguide spectrometer. Between 10.9 and 17.0 GHz, four ( k + 3 ← k) series in the Q branch have been measured in the lowest torsional state v6 = 0 for k = 4, 5, 6, and 7 with 54 ⩽ J ⩽ 65. In each transition, the quantum number σ = 0, +1, -1 labelling the different torsional sub-levels is conserved. For given ( J, k), splittings from ˜10 to ˜45 MHz have been observed between lines with different values of σ. The global data set includes the anticrossing molecular beam energy differences of [W.L. Meerts, I. Ozier, Chem. Phys. 71 (1982) 401-415] as well as the mm-wave R branch frequencies and ( A1 - A2) splittings of [P. Dréan, J.-M. Colmont, J. Demaison, L. Dore, C. Degli Esposti, J. Mol. Spectrosc. 176 (1996) 23-27]). A good fit was obtained by varying 15 molecular parameters characterizing the torsion-rotation Hamiltonian HTR for the vibrational ground state. Because of the strong correlation between two of the quartic torsion-distortion parameters ( F0,3 K and D0, Km) and a redundancy connecting the centrifugal distortion constants, four models were obtained yielding comparable fits. In each case, effective values were determined for the A-rotational constant and the height of the potential hindering the internal rotation. A high precision determination of the structural parameter ρ was made that is the same in all four models. For the off-diagonal quartic centrifugal distortion constant ɛ0 and the sextic constants H0, J, H0, JK, H0, KJ, and h0,3, the differences in the values obtained in the two different reductions used have been explained in terms of the redundancy connecting these parameters. For σ = 0, +1, -1, the energy level pattern for (| k| = 3) is discussed for the case where the pure torsional energy splitting and

  3. Predictors of human rotation.

    PubMed

    Stochl, Jan; Croudace, Tim

    2013-01-01

    Why some humans prefer to rotate clockwise rather than anticlockwise is not well understood. This study aims to identify the predictors of the preferred rotation direction in humans. The variables hypothesised to influence rotation preference include handedness, footedness, sex, brain hemisphere lateralisation, and the Coriolis effect (which results from geospatial location on the Earth). An online questionnaire allowed us to analyse data from 1526 respondents in 97 countries. Factor analysis showed that the direction of rotation should be studied separately for local and global movements. Handedness, footedness, and the item hypothesised to measure brain hemisphere lateralisation are predictors of rotation direction for both global and local movements. Sex is a predictor of the direction of global rotation movements but not local ones, and both sexes tend to rotate clockwise. Geospatial location does not predict the preferred direction of rotation. Our study confirms previous findings concerning the influence of handedness, footedness, and sex on human rotation; our study also provides new insight into the underlying structure of human rotation movements and excludes the Coriolis effect as a predictor of rotation.

  4. Reports on block rotations, fault domains and crustal deformation

    NASA Technical Reports Server (NTRS)

    Nur, Amos

    1990-01-01

    Studies of block rotations, fault domains and crustal deformation in the western United States, Israel, and China are discussed. Topics include a three-dimensional model of crustal fracture by distributed fault sets, distributed deformation and block rotation in 3D, stress field rotation, and multiple strike slip fault sets.

  5. Bid distribution derived from consistent mixed strategy in lowest unique bid auction

    NASA Astrophysics Data System (ADS)

    Zhao, Yinan; Chen, Qinghua; Wang, Yougui

    2014-12-01

    The Lowest Unique Bid Auction (LUBA) booms recently through the Internet. A typical distribution pattern of bid price in this reverse auction has been found and needs to be interpreted. The distribution curve is a decreasing one whose slope has a close relationship with the number of agents participating in the auction. To explain this stylized fact, we develop a model assuming that agents prefer to bid on the price at which the probability of winning is higher. The bid distributions of actual auctions with the number of agents less than 200 can be fitted very well using the parameters for the value of items and the number of bids. When this number becomes larger, however, a deviation occurs between prediction and empirical data, which can be adjusted by introducing cognitive illusion of the bid number.

  6. The CRIRES Search for Planets Around the Lowest-Mass Stars: Introduction and First Results

    NASA Astrophysics Data System (ADS)

    Bean, Jacob; Seifahrt, A.; Reiners, A.; Dreizler, S.; Hartman, H.; Nilsson, H.; Wiedemann, G.; Henry, T.

    2010-01-01

    We are currently carrying out a search for planets around the lowest-mass stars using the CRIRES instrument at the VLT under the auspices of an ESO Large Programme. The main purposes of this work are to illuminate the correlation between stellar mass and planet formation, improve the census of planets, and identify new planets that can be followed-up for detailed study. We have developed, and are utilizing a new type of gas cell for obtaining high-precision radial velocities of late-type stars in the nIR spectral region. Observations in the nIR offer the advantages in that the targetted stars are bright enough for high-precision spectroscopy, and that the noise contribution from stellar activity is significantly reduced. We will give an introduction to the survey and present some preliminary results.

  7. Rotational spectra and conformer geometries of 2-fluorophenol and 3-fluorophenol

    NASA Astrophysics Data System (ADS)

    Bell, Aimee; Singer, James; Desmond, Durell; Mahassneh, Omar; van Wijngaarden, Jennifer

    2017-01-01

    The ground states of 2-fluorophenol (2FPh) and 3-fluorophenol (3FPh) and their 13C isotopologues were investigated using Fourier transform microwave (FTMW) spectroscopy in the range of 6-26 GHz. Two planar conformers were observed for 3FPh, corresponding to cis and trans orientations of OH relative to F, while only the cis conformer of 2FPh was detected. The rotational constants determined were used to derive substitution (rs) and effective ground state (r0) structures of the lowest energy conformer of each compound: cis-2FPh and trans-3FPh. Geometry optimization at the MP2/6-311++G(2d,2p) level provided equilibrium (re) structures which are in close agreement with the experimental parameters. The derived structures along with results from natural bond orbital (NBO) calculations provide evidence of an intramolecular interaction in cis-2FPh between the fluorine atom and OH moiety that stabilizes this conformer by 0.73 kcal/mol.

  8. Dynamical evolution of comet nucleus rotation

    NASA Astrophysics Data System (ADS)

    Scheeres, D. J.; Sidorenko, V. V.; Neishtadt, A. I.; Vasiliev, A. A.

    2002-09-01

    The rotational dynamics of outgassing cometary nuclei are investigated analytically. We develop a general theory for the evolution of a comet nucleus' rotation state using averaging theory and assuming that the outgassing torques are a function of solar insolation and heliocentric distance. The resulting solutions are a function of the nucleus inertia ellipsoid, its outgassing properties, its heliocentric orbit, and the assumed distribution of active regions on its surface. We find that the long-term evolution of the comet nucleus rotation is a strong function of the distribution of active regions over its surface. In particular, we find that nuclei with nearly axisymmetric inertia ellipsoids and a uniformly active surface will tend towards a rotation state that has a nutation angle of ~ 55 degrees and its angular momentum perpendicular to the sun-perihelion direction. If such a comet nucleus has only one isolated active region, it will tend towards a zero nutation angle with its approximate symmetry axis and rotational angular momentum aligned parallel to the sun-perihelion direction. In the general case for an inertia ellipsoid that is not close to being axisymmetric we find a much richer set of possible steady-state solutions that are stable, ranging from rotation about the maximum moment of the inertia axis, to SAM and LAM non-principal axis rotation states. The resulting stable rotation states are a strong function of outgassing activity distribution, which we show using a simplified model of the comet Halley nucleus. Also, we demonstrate that comet Borrely observations are consistent with a stable rotation state. Our results can be used to discriminate between competing theories of comet outgassing based on a nucelus' rotation state. They also allow for a range of plausible a priori constraints to be placed on a comet's rotation state to aid in the interpretation of its outgassing structure. This work was supported by the NASA JURRISS program under Grant NAG5

  9. Cylindrical rotating triboelectric nanogenerator.

    PubMed

    Bai, Peng; Zhu, Guang; Liu, Ying; Chen, Jun; Jing, Qingshen; Yang, Weiqing; Ma, Jusheng; Zhang, Gong; Wang, Zhong Lin

    2013-07-23

    We demonstrate a cylindrical rotating triboelectric nanogenerator (TENG) based on sliding electrification for harvesting mechanical energy from rotational motion. The rotating TENG is based on a core-shell structure that is made of distinctly different triboelectric materials with alternative strip structures on the surface. The charge transfer is strengthened with the formation of polymer nanoparticles on surfaces. During coaxial rotation, a contact-induced electrification and the relative sliding between the contact surfaces of the core and the shell result in an "in-plane" lateral polarization, which drives the flow of electrons in the external load. A power density of 36.9 W/m(2) (short-circuit current of 90 μA and open-circuit voltage of 410 V) has been achieved by a rotating TENG with 8 strip units at a linear rotational velocity of 1.33 m/s (a rotation rate of 1000 r/min). The output can be further enhanced by integrating more strip units and/or applying larger linear rotational velocity. This rotating TENG can be used as a direct power source to drive small electronics, such as LED bulbs. This study proves the possibility to harvest mechanical energy by TENGs from rotational motion, demonstrating its potential for harvesting the flow energy of air or water for applications such as self-powered environmental sensors and wildlife tracking devices.

  10. Magnetostrophic Rotating Magnetoconvection

    NASA Astrophysics Data System (ADS)

    King, Eric; Aurnou, Jonathan

    2016-11-01

    Planetary magnetic fields are generated by turbulent convection within their vast interior liquid metal cores. Although direct observation is not possible, this liquid metal circulation is thought to be dominated by the controlling influences of Coriolis and Lorentz forces. Theory famously predicts that local-scale convection naturally settles into the so-called magnetostrophic state, where the Coriolis and Lorentz forces partially cancel, and convection is optimally efficient. To date, no laboratory experiments have reached the magnetostrophic regime in turbulent liquid metal convection. Furthermore, computational dynamo simulations have as yet failed to produce a globally magnetostrophic dynamo, which has led some to question the existence of the magnetostrophic state. Here, we present results from the first turbulent magnetostrophic rotating magnetoconvection experiments using the liquid metal gallium. We find that turbulent convection in the magnetostrophic regime is, in fact, maximally efficient. The experimental results clarify these previously disparate results, suggesting that the fluid dynamics saturate in magnetostrophic balance within turbulent liquid metal, planetary cores. The authors thank the NSF Geophysics Program for financial support.

  11. Influence of laser parameters in generating the NiTi nanoparticles with a rotating target using underwater solid state Nd: YAG laser ablation

    NASA Astrophysics Data System (ADS)

    Gagrani, Rohit; Patra, Nandini; Rajagopalan, P.; Singh, Vipul; Palani, I. A.

    2016-09-01

    The great effort that the scientific community has put in the last decade in the study of nanoscience and nanotechnology has been leading the research toward the development of new methodologies of nanostructures synthesis. Among them, Pulsed Laser Ablation in Liquid, PLAL, is gaining an increasing interest thanks to several promising advantages, which include: environmental sustainability, easy experimental set-up (which does not require extreme conditions of the ambient of synthesis), long-lasting stability of the nanoparticles, which are produced completely free of undesired contaminants or dangerous synthesis reactants. In this work, a drop wise flow of deionized water on the periphery of NiTi rotating target was tested as a procedure for the significant production of NiTi nanoparticles. This is a novel technique to improve the ablation efficiency of nanoparticles than the existing techniques of laser ablation. The influence of varying external parameters like laser wavelengths and laser fluences on the size distribution of nanoparticle was investigated. Second harmonic and third harmonics of Nd: YAG nanosecond laser with three different laser fluences of 30 J/cm2, 40 J/cm2 and 50 J/cm2 was used to ablate the nitinol (Ni-55%, Ti-45%) target. The average particle size and redistribution was characterized by dynamic light scattering (DLS) and the crystalline formation of NiTi nanoparticles were analyzed by X-ray diffraction, where it confirms the alloy formation of NiTi nanoparticles.

  12. Vortex formation in a fast rotating Bose-Einstein condensate

    SciTech Connect

    Ghosh, Tarun Kanti

    2004-04-01

    We study rotational motion of an interacting atomic Bose-Einstein condensate confined in a quadratic-plus-quartic potential. We calculate the lowest energy surface mode frequency and show that a symmetric trapped (harmonic and quartic) Bose-Einstein condensate breaks the rotational symmetry of the Hamiltonian when rotational frequency is greater than one-half of the lowest energy surface mode frequency. We argue that the formation of a vortex is not possible in a noninteracting as well as in an attractive Bose-Einstein condensate confined in a harmonic trap due to the absence of the spontaneous shape deformation, but it can occur which leads to the vortex formation if we add an additional quartic potential. Moreover, the spontaneous shape deformation and consequently the formation of a vortex in an attractive system depends on the strengths of the two-body interaction and the quartic potential.

  13. An SVM-Based Classifier for Estimating the State of Various Rotating Components in Agro-Industrial Machinery with a Vibration Signal Acquired from a Single Point on the Machine Chassis

    PubMed Central

    Ruiz-Gonzalez, Ruben; Gomez-Gil, Jaime; Gomez-Gil, Francisco Javier; Martínez-Martínez, Víctor

    2014-01-01

    The goal of this article is to assess the feasibility of estimating the state of various rotating components in agro-industrial machinery by employing just one vibration signal acquired from a single point on the machine chassis. To do so, a Support Vector Machine (SVM)-based system is employed. Experimental tests evaluated this system by acquiring vibration data from a single point of an agricultural harvester, while varying several of its working conditions. The whole process included two major steps. Initially, the vibration data were preprocessed through twelve feature extraction algorithms, after which the Exhaustive Search method selected the most suitable features. Secondly, the SVM-based system accuracy was evaluated by using Leave-One-Out cross-validation, with the selected features as the input data. The results of this study provide evidence that (i) accurate estimation of the status of various rotating components in agro-industrial machinery is possible by processing the vibration signal acquired from a single point on the machine structure; (ii) the vibration signal can be acquired with a uniaxial accelerometer, the orientation of which does not significantly affect the classification accuracy; and, (iii) when using an SVM classifier, an 85% mean cross-validation accuracy can be reached, which only requires a maximum of seven features as its input, and no significant improvements are noted between the use of either nonlinear or linear kernels. PMID:25372618

  14. Observation of b2 symmetry vibrational levels of the SO2C 1B2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants

    SciTech Connect

    Park, G. Barratt; Jiang, Jun; Saladrigas, Catherine A.; Field, Robert W.

    2016-04-14

    Here, the C 1B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X~ state are vibronically forbidden. We use IR-UV double resonance to observe the b2 vibrational levels of the C state below 1600 cm–1 of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results from the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a1 and b2 vibrational symmetry, and to determine accurately the vibrational dependence of the rotational constants in the distorted C electronic state.

  15. Rotational spectroscopy of pyridazine and its isotopologs from 235–360 GHz: Equilibrium structure and vibrational satellites

    SciTech Connect

    Esselman, Brian J.; Amberger, Brent K.; Shutter, Joshua D.; Daane, Mitchell A.; Woods, R. Claude; McMahon, Robert J.; Stanton, John F.

    2013-12-14

    The rotational spectrum of pyridazine (o-C{sub 4}H{sub 4}N{sub 2}), the ortho disubstituted nitrogen analog of benzene, has been measured and analyzed in the gas phase. For the ground vibrational state of the normal isotopolog, over 2000 individual rotational transitions have been identified between 238 and 360 GHz and have been fit to 13 parameters of a 6th-order centrifugal distortion Hamiltonian. All transitions in this frequency region can now be predicted from this model to near experimental accuracy, i.e., well enough for the purpose of any future radio-astronomical search for this species. Three isotopologs, [3-{sup 13}C]-C{sub 4}H{sub 4}N{sub 2}, [4-{sup 13}C]-C{sub 4}H{sub 4}N{sub 2}, and [1-{sup 15}N]-C{sub 4}H{sub 4}N{sub 2}, have been detected in natural abundance, and several hundred lines have been measured for each of these species and fit to 6th-order Hamiltonians. Ten additional isotopologs were synthesized with enhanced deuterium substitution and analyzed to allow for a complete structure determination. The equilibrium structure (R{sub e}) of pyridazine was obtained by correcting the experimental rotational constants for the effects of vibration-rotation coupling using interaction constants predicted from CCSD(T) calculations with an ANO0 basis set and further correcting for the effect of electron mass. The final R{sub e} structural parameters are determined with excellent accuracy, as evidenced by their ability to predict 28 independent moments of inertia (I{sub a} and I{sub b} for 14 isotopologs) very well from 9 structural parameters. The rotational spectra of the six lowest-energy fundamental vibrational satellites of the main isotopolog have been detected. The rotational spectra of the five lowest-energy vibrational satellites have been assigned and fit to yield accurate rotational and distortion constants, while the fit and assignment for the sixth is less complete. The resultant vibration-rotation interaction (α) constants are found to

  16. Rotational spectroscopy of pyridazine and its isotopologs from 235-360 GHz: Equilibrium structure and vibrational satellites

    NASA Astrophysics Data System (ADS)

    Esselman, Brian J.; Amberger, Brent K.; Shutter, Joshua D.; Daane, Mitchell A.; Stanton, John F.; Woods, R. Claude; McMahon, Robert J.

    2013-12-01

    The rotational spectrum of pyridazine (o-C4H4N2), the ortho disubstituted nitrogen analog of benzene, has been measured and analyzed in the gas phase. For the ground vibrational state of the normal isotopolog, over 2000 individual rotational transitions have been identified between 238 and 360 GHz and have been fit to 13 parameters of a 6th-order centrifugal distortion Hamiltonian. All transitions in this frequency region can now be predicted from this model to near experimental accuracy, i.e., well enough for the purpose of any future radio-astronomical search for this species. Three isotopologs, [3-13C]-C4H4N2, [4-13C]-C4H4N2, and [1-15N]-C4H4N2, have been detected in natural abundance, and several hundred lines have been measured for each of these species and fit to 6th-order Hamiltonians. Ten additional isotopologs were synthesized with enhanced deuterium substitution and analyzed to allow for a complete structure determination. The equilibrium structure (Re) of pyridazine was obtained by correcting the experimental rotational constants for the effects of vibration-rotation coupling using interaction constants predicted from CCSD(T) calculations with an ANO0 basis set and further correcting for the effect of electron mass. The final Re structural parameters are determined with excellent accuracy, as evidenced by their ability to predict 28 independent moments of inertia (Ia and Ib for 14 isotopologs) very well from 9 structural parameters. The rotational spectra of the six lowest-energy fundamental vibrational satellites of the main isotopolog have been detected. The rotational spectra of the five lowest-energy vibrational satellites have been assigned and fit to yield accurate rotational and distortion constants, while the fit and assignment for the sixth is less complete. The resultant vibration-rotation interaction (α) constants are found to be in excellent agreement with ones predicted from coupled-cluster calculations, which proved to be the key to

  17. Rotating cooloing flows

    NASA Technical Reports Server (NTRS)

    Kley, Wilhelm; Mathews, William G.

    1995-01-01

    We describe the evolution of the hot interstellar medium in a large, slowly rotating elliptical galaxy. Although the rotation assumed is a small fraction of the circular velocity, in accordance with recent observations, it is sufficient to have a profound influence on the X-ray emission and cooling geometry of the interstellar gas. The hot gas cools into a disk that extends out to approximately 10 kpc. The cool, dusty disks observed in the majority of elliptical galaxies may arise naturally from internal cooling rather than from mergers with gas-rich companions. As a result of angular momentum conservation in the cooling flow, the soft X-ray isophotes are quite noticeably flatter than those of the stellar image. The gas temperature is higer along the rotation axis. The rotational velocity of the gas several kiloparcsecs above the central disk far exceeds the local stellar rotation and approaches the local circular velocity as it flows toward the galactic core. The detailed appearance of the X-ray image and velocity field of the X-ray gas provide information about the global rotational properties of giant ellipticals at radii too distant for optical observations. The overall pattern of rotation in these galaxies retains information about the origin of ellipticals, particularly of their merging history. In ellipticals having radio jets, if the jets are aligned with the rotation axis of the inner cooling flow, rotation within the jet could be sustained by the rotating environment. Since most large ellipticals have modest rotation, the X-ray observations at low spatial resolution, when interpreted with spherical theoretical models, give the impression that hot gas undergoes localized cooling to very low temperatures many kiloparcsecs from the galactic core. We suggest that such apparent cooling can result in a natural way as gas cools onto a rotating disk.

  18. The operator product expansion between the 16 lowest higher spin currents in the N=4 superspace

    NASA Astrophysics Data System (ADS)

    Ahn, Changhyun; Kim, Man Hea

    2016-07-01

    Some of the operator product expansions (OPEs) between the lowest 16 higher spin currents of spins (1, 3/2, 3/2, 3/2, 3/2, 2, 2, 2, 2, 2, 2, 5/2, 5/2, 5/2, 5/2, 3) in an extension of the large N=4 linear superconformal algebra were constructed in N=4 superconformal coset SU(5)/SU(3) theory previously. In this paper, by rewriting these OPEs in the N=4 superspace developed by Schoutens (and other groups), the remaining undetermined OPEs in which the corresponding singular terms possess the composite fields with spins s =7/2, 4, 9/2, 5 are completely determined. Furthermore, by introducing arbitrary coefficients in front of the composite fields on the right-hand sides of the above complete 136 OPEs, reexpressing them in the N=2 superspace, and using the N=2 OPEs Mathematica package by Krivonos and Thielemans, the complete structures of the above OPEs with fixed coefficient functions are obtained with the help of various Jacobi identities. We then obtain ten N=2 super OPEs between the four N=2 higher spin currents denoted by (1, 3/2, 3/2, 2), (3/2, 2, 2, 5/2), (3/2, 2, 2, 5/2), and (2, 5/2, 5/2, 3) (corresponding 136 OPEs in the component approach) in the N=4 superconformal coset SU(N+2)/SU(N) theory. Finally, we describe them as one single N=4 super OPE between the above 16 higher spin currents in the N=4 superspace. The fusion rule for this OPE contains the next 16 higher spin currents of spins of (2, 5/2, 5/2, 5/2, 5/2, 3, 3, 3, 3, 3, 3, 7/2, 7/2, 7/2, 7/2, 4) in addition to the quadratic N=4 lowest higher spin multiplet and the large N=4 linear superconformal family of the identity operator. The various structure constants (fixed coefficient functions) appearing on the right-hand side of this OPE depend on N and the level k of the bosonic spin-1 affine Kac-Moody current. For convenience, the above 136 OPEs in the component approach for generic ( N, k) with simplified notation are given.

  19. Tongue Volume Influences Lowest Oxygen Saturation but Not Apnea-Hypopnea Index in Obstructive Sleep Apnea

    PubMed Central

    Ahn, Sang Hyeon; Kim, Jinna; Min, Hyun Jin; Chung, Hyo Jin; Hong, Jae Min; Lee, Jeung-Gweon; Kim, Chang-Hoon; Cho, Hyung-Ju

    2015-01-01

    Objectives The aim of this study was to identify correlations between sleep apnea severity and tongue volume or posterior airway space measured via three-dimensional reconstruction of volumetric computerized tomography (CT) images in patients with obstructive sleep apnea (OSA) for use in predicting OSA severity and in surgical treatment. We also assessed associations between tongue volume and Mallampati score. Methods Snoring/OSA male patients (n = 64) who underwent polysomnography, cephalometry, and CT scans were enrolled in this retrospective study. OSA was diagnosed when the apnea-hypopnea index (AHI) was greater than 5 (mild 5–14; moderate 15–29; severe>30). The patients were also categorized into the normal-mild group (n = 22) and the moderate-severe group (n = 42). Using volumetric CT images with the three-dimensional reconstruction technique, the volume of the tongue, posterior airway space volume, and intra-mandibular space were measured. The volumes, polysomnographic parameters, and physical examination findings were compared, and independent factors that are related to OSA were analysed. Results No associations between tongue volume or posterior airway space and the AHI were observed. However, multivariate linear analyses showed that tongue volume had significantly negative association with lowest O2 saturation (r = 0.365, p = 0.027). High BMI was related to an increase in tongue volume. Modified Mallampati scores showed borderline significant positive correlations with absolute tongue volume (r = 0.251, p = 0.046) and standardized tongue volume (absolute tongue volume / intramandibular area; r = 0.266, p = 0.034). Between the normal-mild and moderate-severe groups, absolute tongue volumes were not different, although the standardized tongue volume in the moderate-severe group was significantly higher. Conclusion Absolute tongue volume showed stronger associations with lowest O2 saturation during sleep than with the severity of AHI. We also found that

  20. MODELING OF DIFFERENTIAL ROTATION IN RAPIDLY ROTATING SOLAR-TYPE STARS

    SciTech Connect

    Hotta, H.; Yokoyama, T.

    2011-10-10

    We investigate differential rotation in rapidly rotating solar-type stars by means of an axisymmetric mean field model that was previously applied to the Sun. This allows us to calculate the latitudinal entropy gradient with a reasonable physical basis. Our conclusions are as follows. (1) Differential rotation approaches the Taylor-Proudman state when stellar rotation is faster than solar rotation. (2) Entropy gradient generated by the attached subadiabatic layer beneath the convection zone becomes relatively small with a large stellar angular velocity. (3) Turbulent viscosity and turbulent angular momentum transport determine the spatial difference of angular velocity {Delta}{Omega}. (4) The results of our mean field model can explain observations of stellar differential rotation.

  1. Efficient theory of dipolar recoupling in solid-state nuclear magnetic resonance of rotating solids using Floquet-Magnus expansion: application on BABA and C7 radiofrequency pulse sequences.

    PubMed

    Mananga, Eugene S; Reid, Alicia E; Charpentier, Thibault

    2012-02-01

    This article describes the use of an alternative expansion scheme called Floquet-Magnus expansion (FME) to study the dynamics of spin system in solid-state NMR. The main tool used to describe the effect of time-dependent interactions in NMR is the average Hamiltonian theory (AHT). However, some NMR experiments, such as sample rotation and pulse crafting, seem to be more conveniently described using the Floquet theory (FT). Here, we present the first report highlighting the basics of the Floquet-Magnus expansion (FME) scheme and hint at its application on recoupling sequences that excite more efficiently double-quantum coherences, namely BABA and C7 radiofrequency pulse sequences. The use of Λ(n)(t) functions available only in the FME scheme, allows the comparison of the efficiency of BABA and C7 sequences.

  2. NO NEUTRON STAR COMPANION TO THE LOWEST MASS SDSS WHITE DWARF

    SciTech Connect

    Agueeros, Marcel A.; Camilo, Fernando; Heinke, Craig; Kilic, Mukremin; Anderson, Scott F.; Silvestri, Nicole M.; Freire, Paulo; Kleinman, Scot J.; Liebert, James W.

    2009-08-01

    SDSS J091709.55+463821.8 (hereafter J0917+4638) is the lowest surface gravity white dwarf (WD) currently known, with log g = 5.55 {+-} 0.05 (M {approx} 0.17 M{sub sun}). Such low-mass white dwarfs (LMWDs) are believed to originate in binaries that evolve into WD/WD or WD/neutron star (NS) systems. An optical search for J0917+4638's companion showed that it must be a compact object with a mass {>=}0.28 M{sub sun}. Here we report on Green Bank Telescope 820 MHz and XMM-Newton X-ray observations of J0917+4638 intended to uncover a potential NS companion to the LMWD. No convincing pulsar signal is detected in our radio data. Our X-ray observation also failed to detect X-ray emission from J0917+4638's companion, while we would have detected any of the millisecond radio pulsars in 47 Tuc. We conclude that the companion is almost certainly another WD.

  3. Lowest bending mode of 13C-substituted C3 and an experimentally derived structure

    NASA Astrophysics Data System (ADS)

    Breier, Alexander A.; Büchling, Thomas; Schnierer, Rico; Lutter, Volker; Fuchs, Guido W.; Yamada, Koichi M. T.; Mookerjea, Bhaswati; Stutzki, Jürgen; Giesen, Thomas F.

    2016-12-01

    The ν2 lowest bending mode of linear C3 and of all its 13C-substituted isotopologues was recorded using a terahertz-supersonic jet spectrometer in combination with a laser ablation source. Sixty-five ro-vibrational transitions between 1.8 and 1.9 THz have been assigned to linear 12C12C12C, 12C12C13, 12C13C12C, 13C13C12C, 13C12C13C, and 13C13C13. For each isotopologue, molecular parameters were obtained and the C-C-bond length was derived experimentally. All results are in excellent agreement with recent ab initio calculations [B. Schröder and P. Sebald, J. Chem. Phys. 144, 044307 (2016)]. The new measurements explain why the interstellar search for singly substituted 12C12C13C has failed so far. A spectral line list with recommended transition frequencies based on global data fits is given to foster future interstellar detections.

  4. Widest Separation and the Lowest Mass Objects among Planetary-mass Companion Candidates around Young Stars

    NASA Astrophysics Data System (ADS)

    Oh, D.

    2014-08-01

    Two substellar companion candidates with planetary mass, around a T-Tauri star in the ρ Ophiuchi star-forming region, are discovered by results of near-infrared imaging. Candidates are separated by 1454AU, candi 1 for short, and 542AU, candi 2 for short. There are high possibilities that both candidates are physically related to its primary star from their common proper motions, colors and statistics of YSOs in star forming region. candi 2 is identified as an extremely low-mass object, 0.0070.002 ⊙, and this is the lowest mass among planetary-mass companion(PMC) candidates imaged to date. In addition, separation from its primary star of candi 1, 0.014 ± 0.002 ⊙, is the widest among PMC candidates imaged to date. Formation of these extremely wide separated, > 100AU, PMCs, like candi 1 and c, is not fully explained by current planet formation theories, core accretion or gravitational instability. This discovery may suggest that PMCs separated by > 100AU form via extreme mass ratio case of cloud core fragmentation for multiple stars. Apologies : Because of our team policy, we cannot present the name and details of this target currently.

  5. CloudLCA: finding the lowest common ancestor in metagenome analysis using cloud computing.

    PubMed

    Zhao, Guoguang; Bu, Dechao; Liu, Changning; Li, Jing; Yang, Jian; Liu, Zhiyong; Zhao, Yi; Chen, Runsheng

    2012-02-01

    Estimating taxonomic content constitutes a key problem in metagenomic sequencing data analysis. However, extracting such content from high-throughput data of next-generation sequencing is very time-consuming with the currently available software. Here, we present CloudLCA, a parallel LCA algorithm that significantly improves the efficiency of determining taxonomic composition in metagenomic data analysis. Results show that CloudLCA (1) has a running time nearly linear with the increase of dataset magnitude, (2) displays linear speedup as the number of processors grows, especially for large datasets, and (3) reaches a speed of nearly 215 million reads each minute on a cluster with ten thin nodes. In comparison with MEGAN, a well-known metagenome analyzer, the speed of CloudLCA is up to 5 more times faster, and its peak memory usage is approximately 18.5% that of MEGAN, running on a fat node. CloudLCA can be run on one multiprocessor node or a cluster. It is expected to be part of MEGAN to accelerate analyzing reads, with the same output generated as MEGAN, which can be import into MEGAN in a direct way to finish the following analysis. Moreover, CloudLCA is a universal solution for finding the lowest common ancestor, and it can be applied in other fields requiring an LCA algorithm.

  6. Forward simulation and inverse dipole localization with the lowest order Raviart—Thomas elements for electroencephalography

    NASA Astrophysics Data System (ADS)

    Pursiainen, S.; Sorrentino, A.; Campi, C.; Piana, M.

    2011-04-01

    Electroencephalography is a non-invasive imaging modality in which a primary current density generated by the neural activity in the brain is to be reconstructed based on external electric potential measurements. This paper focuses on the finite element method (FEM) from both forward and inverse aspects. The goal is to establish a clear correspondence between the lowest order Raviart-Thomas basis functions and dipole sources as well as to show that the adopted FEM approach is computationally effective. Each basis function is associated with a dipole moment and a location. Four candidate locations are tested. Numerical experiments cover two different spherical multilayer head models, four mesh resolutions and two different forward simulation approaches, one based on FEM and another based on the boundary element method (BEM) with standard dipoles as sources. The forward simulation accuracy is examined through column- and matrix-wise relative errors as well as through performance in inverse dipole localization. A closed-form approximation of dipole potential was used as the reference forward simulation. The present approach is compared to the BEM and indirectly also to the recent FEM-based subtraction approach regarding both accuracy, computation time and accessibility of implementation.

  7. Market outlook for coal: the lowest-cost Btu will be king

    SciTech Connect

    Eyster, J.M.

    2005-07-01

    This article discusses how the Clean Air Act in the US created a market for low sulphur and compliance coal and to the extensive development of the Powder River Basin. Recent new regulations, the Clean Air Interstate Rule and the Clean Air Mercury Rule, will bring about a substantial increase in scrubber retrofits at existing coal-fired power plants. Pace Global Energy Services has forecast that 45-55 GW of coal-fired capacity will be scrubbed between 2005 and 2015. As more units install or upgrade scrubbers, the market for low sulphur coals is likely to weaken as buyers are able to purchase the lowest cost Btu on a delivered basis, regardless of sulphur content. A comparison of delivered fuel costs for different coals to a hypothetical plant along the Ohio River shows that the low end of the central Appalachian cost is at the high end of the delivered cost-range for coals from other regions. 1 fig., 1 tab.

  8. THE LOWEST-MASS MEMBER OF THE {beta} PICTORIS MOVING GROUP

    SciTech Connect

    Rice, Emily L.; Faherty, Jacqueline K.; Cruz, Kelle L.

    2010-06-01

    We present spectral and kinematic evidence that 2MASS J06085283-2753583 (M8.5{gamma}) is a member of the {beta} Pictoris Moving Group (BPMG, age {approx}12 Myr), making it the latest-type known member of this young, nearby association. We confirm low-gravity spectral morphology at both medium and high resolutions in the near-infrared. We present new radial velocity and proper motion measurements, and use these to calculate galactic location and space motion consistent with other high-probability members of the BPMG. The predicted mass range consistent with the object's effective temperature, surface gravity, spectral type, and age is 15-35 M {sub Jup}, placing 2MASS 0608-27 well within the brown dwarf mass regime. 2MASS J06085283-2753583 is thus confidently added to the short list of very low mass, intermediate age benchmark objects that inform ongoing searches for the lowest-mass members of nearby young associations.

  9. A DISTINCTIVE DISK-JET COUPLING IN THE LOWEST-MASS SEYFERT, NGC 4395

    SciTech Connect

    King, Ashley L.; Miller, Jon M.; Reynolds, Mark T.; Gueltekin, Kayhan; Gallo, Elena; Maitra, Dipankar

    2013-09-10

    Simultaneous observations of X-rays and radio luminosities have been well studied in accreting stellar-mass black holes. These observations are performed in order to understand how mass accretion rates and jetted outflows are linked in these individual systems. Such contemporaneous studies in supermassive black holes (SMBH) are harder to perform, as viscous times scale linearly with mass. However, as NGC 4395 is the lowest known mass Seyfert galaxy, we have used it to examine the simultaneous X-ray (Swift) and radio (Very Large Array) correlation in a SMBH in a reasonably timed observing campaign. We find that the intrinsic X-ray variability is stronger than the radio variability, and that the fluxes are only weakly or tentatively coupled, similar to prior results obtained in NGC 4051. If the corona and the base of the jet are one and the same, this may suggest that the corona in radio-quiet active galactic nucleus filters disk variations, only transferring the strongest and/or most sustained variations into the jet. Further, when both NGC 4395 and NGC 4051 are placed on the stellar-mass L{sub X} -L{sub R} plane, they appear to reside on the steeper L{sub X} -L{sub R} track. This suggests that SMBHs also follow two distinct tracks just as stellar-mass black holes do, and supports the idea that the same physical disk-jet mechanisms are at play across the mass scale.

  10. The Lowest Prevalence of Cholelithiasis in the Americas - An Autopsy-based Study

    PubMed Central

    Asperti, André Marangoni; Reis, Paulo; Diniz, Marcio Augusto; Pinto, Mariana Dourado; da Silva, Edinésio Carlos; da Silva, Danilo Felipe Dias; D’Albuquerque, Luiz Augusto Carneiro; Andraus, Wellington

    2016-01-01

    OBJECTIVES: This study used autopsy to evaluate the prevalence of cholelithiasis and its associated risk factors in a population of healthy, young subjects who suffered a violent or natural death. METHODS: This study is a prospective evaluation of autopsies of 446 individuals from 2011 to 2013 in Brazil. Of that sample, 330 (74%) subjects died from violent deaths and 116 (26%) died naturally. The presence of biliary calculi, previous cholecystectomy, gender, age, ethnicity, body mass index (BMI) and alcohol use were evaluated. RESULTS: In the natural death group, 6.9% (95% CI 3.39 to 13.28) (3.08% of the male subjects and 11.76% of the female subjects) exhibited evidence of gallbladder disease. In the violent death group, only 2.12% (95% CI 0.96 to 4.43) (2.17% of the male subjects and 1.85% of the female subjects) of the subjects exhibited evidence of gallbladder disease. Age was correlated with the prevalence of gallbladder disease, but BMI was correlated with only gallbladder disease in the natural death group. CONCLUSIONS: This population has the lowest prevalence of cholelithiasis in the Americas. Dietary habits, physical activity, ethnicity, alcohol consumption and genetic factors may be responsible for this low prevalence. PMID:27464291

  11. Kinetic Simulations of the Lowest-order Unstable Mode of Relativistic Magnetostatic Equilibria

    NASA Astrophysics Data System (ADS)

    Nalewajko, Krzysztof; Zrake, Jonathan; Yuan, Yajie; East, William E.; Blandford, Roger D.

    2016-08-01

    We present the results of particle-in-cell numerical pair plasma simulations of relativistic two-dimensional magnetostatic equilibria known as the “Arnold-Beltrami-Childress” fields. In particular, we focus on the lowest-order unstable configuration consisting of two minima and two maxima of the magnetic vector potential. Breaking of the initial symmetry leads to exponential growth of the electric energy and to the formation of two current layers, which is consistent with the picture of “X-point collapse” first described by Syrovatskii. Magnetic reconnection within the layers heats a fraction of particles to very high energies. After the saturation of the linear instability, the current layers are disrupted and the system evolves chaotically, diffusing the particle energies in a stochastic second-order Fermi process, leading to the formation of power-law energy distributions. The power-law slopes harden with the increasing mean magnetization, but they are significantly softer than those produced in simulations initiated from Harris-type layers. The maximum particle energy is proportional to the mean magnetization, which is attributed partly to the increase of the effective electric field and partly to the increase of the acceleration timescale. We describe in detail the evolving structure of the dynamical current layers and report on the conservation of magnetic helicity. These results can be applied to highly magnetized astrophysical environments, where ideal plasma instabilities trigger rapid magnetic dissipation with efficient particle acceleration and flares of high-energy radiation.

  12. The rotation-vibration structure of the SO2 C1B2 state explained by a new internal coordinate force field

    SciTech Connect

    Jiang, Jun; Park, G. Barratt; Field, Robert W.

    2016-04-14

    A new quartic force field for the SO2 C~1B2 state has been derived, based on high resolution data from S16O2 and S18O2. Included are eight b2 symmetry vibrational levels of S16O2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C~ state vibrational levels, are well reproduced using our force field. Because the two stretching modes of the C~ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm–1. Based on our force field, the structure of the Coriolis interactions in the C~ state of SO2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, νβ (which correlates with the antisymmetric stretching mode in our assignment scheme).

  13. Rotational Spectrum and Internal Rotation Barrier of 1-Chloro-1,1-difluoroethane

    NASA Astrophysics Data System (ADS)

    Alonso, José L.; López, Juan C.; Blanco, Susana; Guarnieri, Antonio

    1997-03-01

    The rotational spectra of 1-chloro-1,1-difluoroethane (HCFC-142b) has been investigated in the frequency region 8-115 GHz with Stark, waveguide Fourier transform (FTMW), and millimeter-wave spectrometers. Assignments in large frequency regions with the corresponding frequency measurements have been made for the ground andv18= 1 (CH3torsion) vibrational states of the35Cl isotopomer and for the ground state of the37Cl species. Accurate rotational, quartic centrifugal distortion, and quadrupole coupling constants have been determined from global fits considering all these states. SmallA-Einternal rotation splittings have been observed for thev18= 1 vibrational state using FTMW spectroscopy. The barrier height for the internal rotation of the methyl group has been determined to be 3751 (4) cal mol-1, in disagreement with the previous microwave value of 4400 (100) cal mol-1reported by G. Graner and C. Thomas [J. Chem. Phys.49,4160-4167 (1968)].

  14. Massless rotating fermions inside a cylinder

    SciTech Connect

    Ambruş, Victor E.; Winstanley, Elizabeth

    2015-12-07

    We study rotating thermal states of a massless quantum fermion field inside a cylinder in Minkowski space-time. Two possible boundary conditions for the fermion field on the cylinder are considered: the spectral and MIT bag boundary conditions. If the radius of the cylinder is sufficiently small, rotating thermal expectation values are finite everywhere inside the cylinder. We also study the Casimir divergences on the boundary. The rotating thermal expectation values and the Casimir divergences have different properties depending on the boundary conditions applied at the cylinder. This is due to the local nature of the MIT bag boundary condition, while the spectral boundary condition is nonlocal.

  15. Unusual rotation modes of minor planetary satellites

    NASA Astrophysics Data System (ADS)

    Mel'Nikov, A. V.; Shevchenko, I. I.

    2007-12-01

    An analysis of the character of the possible dynamics of all hitherto known planetary satellites shows two satellites—Amalthea (J5) and Prometheus (S16)—to have the most unusual structure of the phase space of possible rotational motion. These are the only satellites whose phase space of planar rotation may host synchronous resonances of three different kinds: the α resonance, the β resonance, and a mode corresponding to the period doubling bifurcation of the α resonance. We analyze the stability of these states against the tilt of the rotational axis.

  16. Rotational Energy Transfer in N2

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.

    1994-01-01

    Using the N2-N2 intermolecular potential of van der Avoird et al. rotational energy transfer cross sections have been calculated using both the coupled state (CS) and infinite order sudden (IOS) approximations. The rotational energy transfer rate constants at 300 K, calculated in the CS approximation, are in reasonable agreement with the measurements of Sitz and Farrow. The IOS approximation qualitatively reproduces the dependence of the rate constants on the rotational quantum numbers, but consistently overestimates their magnitudes. The treatment of exchange symmetry will be discussed.

  17. Intramolecular structure and dynamics of mequinol and guaiacol in the gas phase: Rotationally resolved electronic spectra of their S{sub 1} states

    SciTech Connect

    Ruiz-Santoyo, José Arturo; Rodríguez-Matus, Marcela; Álvarez-Valtierra, Leonardo E-mail: gmerino@mda.cinvestav.mx; Cabellos, José Luis; Merino, Gabriel E-mail: gmerino@mda.cinvestav.mx; Yi, John T.; Pratt, David W.; Schmitt, Michael

    2015-09-07

    The molecular structures of guaiacol (2-methoxyphenol) and mequinol (4-methoxyphenol) have been studied using high resolution electronic spectroscopy in a molecular beam and contrasted with ab initio computations. Mequinol exhibits two low frequency bands that have been assigned to electronic origins of two possible conformers of the molecule, trans and cis. Guaiacol also shows low frequency bands, but in this case, the bands have been assigned to the electronic origin and vibrational modes of a single conformer of the isolated molecule. A detailed study of these bands indicates that guaiacol has a vibrationally averaged planar structure in the ground state, but it is distorted along both in-plane and out-of-plane coordinates in the first electronically excited state. An intramolecular hydrogen bond involving the adjacent   –OH and   –OCH{sub 3} groups plays a major role in these dynamics.

  18. Intramolecular structure and dynamics of mequinol and guaiacol in the gas phase: Rotationally resolved electronic spectra of their S1 states.

    PubMed

    Ruiz-Santoyo, José Arturo; Rodríguez-Matus, Marcela; Cabellos, José Luis; Yi, John T; Pratt, David W; Schmitt, Michael; Merino, Gabriel; Álvarez-Valtierra, Leonardo

    2015-09-07

    The molecular structures of guaiacol (2-methoxyphenol) and mequinol (4-methoxyphenol) have been studied using high resolution electronic spectroscopy in a molecular beam and contrasted with ab initio computations. Mequinol exhibits two low frequency bands that have been assigned to electronic origins of two possible conformers of the molecule, trans and cis. Guaiacol also shows low frequency bands, but in this case, the bands have been assigned to the electronic origin and vibrational modes of a single conformer of the isolated molecule. A detailed study of these bands indicates that guaiacol has a vibrationally averaged planar structure in the ground state, but it is distorted along both in-plane and out-of-plane coordinates in the first electronically excited state. An intramolecular hydrogen bond involving the adjacent   -OH and   -OCH3 groups plays a major role in these dynamics.

  19. Rotational band structure in Mg32

    SciTech Connect

    Crawford, H. L.; Fallon, P.; Macchiavelli, A. O.; Poves, A.; Bader, V. M.; Bazin, D.; Bowry, M.; Campbell, C. M.; Carpenter, M. P.; Clark, R. M.; Cromaz, M.; Gade, A.; Ideguchi, E.; Iwasaki, H.; Langer, C.; Lee, I. Y.; Loelius, C.; Lunderberg, E.; Morse, C.; Richard, A. L.; Rissanen, J.; Smalley, D.; Stroberg, S. R.; Weisshaar, D.; Whitmore, K.; Wiens, A.; Williams, S. J.; Wimmer, K.; Yamamato, T.

    2016-03-01

    There is significant evidence supporting the existence of deformed ground states within the neutron-rich N ≈ 20 neon, sodium, and magnesium isotopes that make up what is commonly called the “island of inversion.” However, the rotational band structures, which are a characteristic fingerprint of a rigid nonspherical shape, have yet to be observed. In this work, we report on a measurement and analysis of the yrast (lowest lying) rotational band in 32 Mg up to spin I = 6 + produced in a two-step projectile fragmentation reaction and observed using the state-of-the-art γ -ray tracking detector array, GRETINA ( γ -ray energy tracking in-beam nuclear array). Large-scale shell-model calculations using the SDPF-U-MIX effective interaction show excellent agreement with the new data. Moreover, a theoretical analysis of the spectrum of rotational states as a function of the pairing gap, together with cranked-shell-model calculations, provides intriguing evidence for a reduction in pairing correlations with increased angular momentum, also in line with the shell-model results.

  20. Investigations of the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies.

    PubMed

    Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng

    2017-03-05

    The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species.