Science.gov

Sample records for adiabatic ionization energy

  1. Ionization Energies of Lanthanides

    ERIC Educational Resources Information Center

    Lang, Peter F.; Smith, Barry C.

    2010-01-01

    This article describes how data are used to analyze the pattern of ionization energies of the lanthanide elements. Different observed pathways of ionization between different ground states are discussed, and the effects of pairing, exchange, and orbital interactions on ionization energies of the lanthanides are evaluated. When all the above…

  2. Energy decomposition analysis in an adiabatic picture.

    PubMed

    Mao, Yuezhi; Horn, Paul R; Head-Gordon, Martin

    2017-02-22

    Energy decomposition analysis (EDA) of electronic structure calculations has facilitated quantitative understanding of diverse intermolecular interactions. Nevertheless, such analyses are usually performed at a single geometry and thus decompose a "single-point" interaction energy. As a result, the influence of the physically meaningful EDA components on the molecular structure and other properties are not directly obtained. To address this gap, the absolutely localized molecular orbital (ALMO)-EDA is reformulated in an adiabatic picture, where the frozen, polarization, and charge transfer energy contributions are defined as energy differences between the stationary points on different potential energy surfaces (PESs), which are accessed by geometry optimizations at the frozen, polarized and fully relaxed levels of density functional theory (DFT). Other molecular properties such as vibrational frequencies can thus be obtained at the stationary points on each PES. We apply the adiabatic ALMO-EDA to different configurations of the water dimer, the water-Cl(-) and water-Mg(2+)/Ca(2+) complexes, metallocenes (Fe(2+), Ni(2+), Cu(2+), Zn(2+)), and the ammonia-borane complex. This method appears to be very useful for unraveling how physical effects such as polarization and charge transfer modulate changes in molecular properties induced by intermolecular interactions. As an example of the insight obtained, we find that a linear hydrogen bond geometry for the water dimer is preferred even without the presence of polarization and charge transfer, while the red shift in the OH stretch frequency is primarily a charge transfer effect; by contrast, a near-linear geometry for the water-chloride hydrogen bond is achieved only when charge transfer is allowed.

  3. Non-adiabatic perturbations in Ricci dark energy model

    SciTech Connect

    Karwan, Khamphee; Thitapura, Thiti E-mail: nanodsci2523@hotmail.com

    2012-01-01

    We show that the non-adiabatic perturbations between Ricci dark energy and matter can grow both on superhorizon and subhorizon scales, and these non-adiabatic perturbations on subhorizon scales can lead to instability in this dark energy model. The rapidly growing non-adiabatic modes on subhorizon scales always occur when the equation of state parameter of dark energy starts to drop towards -1 near the end of matter era, except that the parameter α of Ricci dark energy equals to 1/2. In the case where α = 1/2, the rapidly growing non-adiabatic modes disappear when the perturbations in dark energy and matter are adiabatic initially. However, an adiabaticity between dark energy and matter perturbations at early time implies a non-adiabaticity between matter and radiation, this can influence the ordinary Sachs-Wolfe (OSW) effect. Since the amount of Ricci dark energy is not small during matter domination, the integrated Sachs-Wolfe (ISW) effect is greatly modified by density perturbations of dark energy, leading to a wrong shape of CMB power spectrum. The instability in Ricci dark energy is difficult to be alleviated if the effects of coupling between baryon and photon on dark energy perturbations are included.

  4. Adiabatic theory of Wannier threshold laws and ionization cross sections

    SciTech Connect

    Macek, J.H.; Ovchinnikov, S.Yu.

    1994-12-31

    The Wannier threshold law for three-particle fragmentation is reviewed. By integrating the Schroedinger equation along a path where the reaction coordinate R is complex, anharmonic corrections to the simple power law are obtained. These corrections are found to be non-analytic in the energy E, in contrast to the expected analytic dependence upon E.

  5. Reversibility and energy dissipation in adiabatic superconductor logic.

    PubMed

    Takeuchi, Naoki; Yamanashi, Yuki; Yoshikawa, Nobuyuki

    2017-12-01

    Reversible computing is considered to be a key technology to achieve an extremely high energy efficiency in future computers. In this study, we investigated the relationship between reversibility and energy dissipation in adiabatic superconductor logic. We analyzed the evolution of phase differences of Josephson junctions in the reversible quantum-flux-parametron (RQFP) gate and confirmed that the phase differences can change time reversibly, which indicates that the RQFP gate is physically, as well as logically, reversible. We calculated energy dissipation required for the RQFP gate to perform a logic operation and numerically demonstrated that the energy dissipation can fall below the thermal limit, or the Landauer bound, by lowering operation frequencies. We also investigated the 1-bit-erasure gate as a logically irreversible gate and the quasi-RQFP gate as a physically irreversible gate. We calculated the energy dissipation of these irreversible gates and showed that the energy dissipation of these gate is dominated by non-adiabatic state changes, which are induced by unwanted interactions between gates due to logical or physical irreversibility. Our results show that, in reversible computing using adiabatic superconductor logic, logical and physical reversibility are required to achieve energy dissipation smaller than the Landauer bound without non-adiabatic processes caused by gate interactions.

  6. Double-resonance spectroscopy of the high Rydberg states of HCO. I. A precise determination of the adiabatic ionization potential

    NASA Astrophysics Data System (ADS)

    Mayer, Eric; Grant, Edward R.

    1995-12-01

    We report the first spectroscopic observation of the high Rydberg states of HCO. Individual lines in a system of vibrationally autoionizing Rydberg series converging to the (010) state of HCO+ are rotationally labeled in a double-resonance excitation scheme that uses resolved levels in the (010) A' vibronic component of the 3pπ 2Π Rydberg state as intermediates. Observed high-Rydberg structure extends from the adiabatic ionization threshold—which falls just below the principal quantum number of 12 in the vibrationally excited series—to the (010) vertical threshold. Elements of a single series extending from n=12 to 50, for which the total angular momentumless spin can be assigned as N=1, are extrapolated to obtain a vertical convergence limit with respect to the 3pπ 2Π(010)A' N'=0 intermediate state of 20 296.9±0.3 cm-1. Referring this transition energy to the ground state, and subtracting the precisely known fundamental bending frequency of the cation, establishes the adiabatic ionization potential corresponding to the transition from HCO 2A'(000) J″=0, K″=0 to HCO+ J+=0 1Σ+(000). The result is 65 735.9±0.5 cm-1 or 8.150 22±0.000 06 eV.

  7. Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem

    NASA Astrophysics Data System (ADS)

    Trushin, Egor; Betzinger, Markus; Blügel, Stefan; Görling, Andreas

    2016-08-01

    An approach to calculate fundamental band gaps, ionization energies, and electron affinities of periodic electron systems is explored. Starting from total energies obtained with the help of the adiabatic-connection fluctuation-dissipation (ACFD) theorem, these physical observables are calculated according to their basic definition by differences of the total energies of the N -, (N -1 ) -, and (N +1 ) -electron system. The response functions entering the ACFD theorem are approximated here by the direct random phase approximation (dRPA). For a set of prototypical semiconductors and insulators it is shown that even with this quite drastic approximation the resulting band gaps are very close to experiment and of a similar quality to those from the computationally more involved G W approximation. By going beyond the dRPA in the future the accuracy of the calculated band gaps may be significantly improved further.

  8. Dark energy and dark matter from an additional adiabatic fluid

    NASA Astrophysics Data System (ADS)

    Dunsby, Peter K. S.; Luongo, Orlando; Reverberi, Lorenzo

    2016-10-01

    The dark sector is described by an additional barotropic fluid which evolves adiabatically during the Universe's history and whose adiabatic exponent γ is derived from the standard definitions of specific heats. Although in general γ is a function of the redshift, the Hubble parameter and its derivatives, we find that our assumptions lead necessarily to solutions with γ =constant in a Friedmann-Lemaître-Robertson-Walker universe. The adiabatic fluid acts effectively as the sum of two distinct components, one evolving like nonrelativistic matter and the other depending on the value of the adiabatic index. This makes the model particularly interesting as a way of simultaneously explaining the nature of both dark energy and dark matter, at least at the level of the background cosmology. The Λ CDM model is included in this family of theories when γ =0 . We fit our model to supernovae Ia, H (z ) and baryonic acoustic oscillation data, discussing the model selection criteria. The implications for the early Universe and the growth of small perturbations in this model are also discussed.

  9. Ionization energies of argon clusters: A combined experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Echt, O.; Fiegele, T.; Rümmele, M.; Probst, M.; Matt-Leubner, S.; Urban, J.; Mach, P.; Leszczynski, J.; Scheier, P.; Märk, T. D.

    2005-08-01

    We have measured appearance energies of Arn+,n⩽30, by electron impact of gas phase clusters. Quantum-chemical calculations have been performed to determine the adiabatic and vertical ionization energies of argon clusters up to n =4 and 6, respectively. The experimental appearance energy of the dimer ion approaches, under suitable cluster source conditions, the adiabatic ionization energy. The agreement with values obtained by photoionization and threshold photoelectron-photoion coincidence (TPEPICO) spectra demonstrates that autoionizing Rydberg states are accessible by electron impact. Appearance energies of larger clusters, though, exceed the TPEPICO values by about 0.5 eV.

  10. Ionization energy and active cation vibrations of trans-2-fluorostyrene

    NASA Astrophysics Data System (ADS)

    Wu, Pei Ying; Tzeng, Sheng Yuan; Hsu, Ya Chu; Tzeng, Wen Bih

    2017-02-01

    We applied the two-color resonant two-photon mass-analyzed threshold ionization (MATI) technique to record the cation spectra of trans-2-fluorostyrene by ionizing via six intermediate vibronic levels. The adiabatic ionization energy was determined to be 69 304 ± 5 cm-1. The distinct MATI bands at 67, 124, 242, 355, 737, 806, 833, and 993 cm-1 were assigned to the active cation vibrations related to out-of-plane substituent-sensitive bending vibrations and in-plane ring deformation and bending motions. Many combination vibrations were also observed. Our experimental results suggest that the molecular geometry and vibrational coordinates of the trans-2-fluorostyrene cation in the D0 state resemble those of the neutral species in the S1 state.

  11. Adiabatic principles in atom-diatom collisional energy transfer

    SciTech Connect

    Hovingh, W.J.

    1993-01-01

    This work describes the application of numerical methods to the solution of the time dependent Schroedinger equation for non-reactive atom-diatom collisions in which only one of the degrees of freedom has been removed. The basic method involves expanding the wave function in a basis set in two of the diatomic coordinates in a body-fixed frame (with respect to the triatomic complex) and defining the coefficients in that expansion as functions on a grid in the collision coordinate. The wave function is then propagated in time using a split operator method. The bulk of this work is devoted to the application of this formalism to the study of internal rotational predissociation in NeHF, in which quasibound states of the triatom predissociate through the transfer of energy from rotation of the diatom into translational energy in the atom-diatom separation coordinate. The author analyzes the computed time dependent wave functions to calculate the lifetimes for several quasibound states; these are in agreement with time independent quantum calculations using the same potential. Moreover, the time dependent behavior of the wave functions themselves sheds light on the dynamics of the predissociation processes. Finally, the partial cross sections of the products in those processes is determined with multiple exit channels. These show strong selectivity in the orbital angular momentum of the outgoing fragments, which the author explains with an adiabatic channel interpretation of the wave function's dynamics. The author also suggests that the same formalism might profitably be used to investigate the quantum dynamics of [open quotes]quasiresonant vibration-rotation transfer[close quotes], in which remarkably strong propensity rules in certain inelastic atom-diatom collision arise from classical adiabatic invariance theory.

  12. Non-locality, adiabaticity, thermodynamics and electron energy probability functions

    NASA Astrophysics Data System (ADS)

    Boswell, Roderick; Zhang, Yunchao; Charles, Christine; Takahashi, Kazunori

    2016-09-01

    Thermodynamic properties are revisited for electrons that are governed by nonlocal electron energy probability functions in a plasma of low collisionality. Measurements in a laboratory helicon double layer experiment have shown that the effective electron temperature and density show a polytropic correlation with an index of γe = 1 . 17 +/- 0 . 02 along the divergent magnetic field, implying a nearly isothermal plasma (γe = 1) with heat being brought into the system. However, the evolution of electrons along the divergent magnetic field is essentially an adiabatic process, which should have a γe = 5 / 3 . The reason for this apparent contradiction is that the nearly collisionless plasma is very far from local thermodynamic equilibrium and the electrons behave nonlocally. The corresponding effective electron enthalpy has a conservation relation with the potential energy, which verifies that there is no heat transferred into the system during the electron evolution. The electrons are shown in nonlocal momentum equilibrium under the electric field and the gradient of the effective electron pressure. The convective momentum of ions, which can be assumed as a cold species, is determined by the effective electron pressure and the effective electron enthalpy is shown to be the source for ion acceleration. For these nearly collisionless plasmas, the use of traditional thermodynamic concepts can lead to very erroneous conclusions regarding the thermal conductivity.

  13. Singularity of the time-energy uncertainty in adiabatic perturbation and cycloids on a Bloch sphere.

    PubMed

    Oh, Sangchul; Hu, Xuedong; Nori, Franco; Kais, Sabre

    2016-02-26

    Adiabatic perturbation is shown to be singular from the exact solution of a spin-1/2 particle in a uniformly rotating magnetic field. Due to a non-adiabatic effect, its quantum trajectory on a Bloch sphere is a cycloid traced by a circle rolling along an adiabatic path. As the magnetic field rotates more and more slowly, the time-energy uncertainty, proportional to the length of the quantum trajectory, calculated by the exact solution is entirely different from the one obtained by the adiabatic path traced by the instantaneous eigenstate. However, the non-adiabatic Aharonov-Anandan geometric phase, measured by the area enclosed by the exact path, approaches smoothly the adiabatic Berry phase, proportional to the area enclosed by the adiabatic path. The singular limit of the time-energy uncertainty and the regular limit of the geometric phase are associated with the arc length and arc area of the cycloid on a Bloch sphere, respectively. Prolate and curtate cycloids are also traced by different initial states outside and inside of the rolling circle, respectively. The axis trajectory of the rolling circle, parallel to the adiabatic path, is shown to be an example of transitionless driving. The non-adiabatic resonance is visualized by the number of cycloid arcs.

  14. Singularity of the time-energy uncertainty in adiabatic perturbation and cycloids on a Bloch sphere

    PubMed Central

    Oh, Sangchul; Hu, Xuedong; Nori, Franco; Kais, Sabre

    2016-01-01

    Adiabatic perturbation is shown to be singular from the exact solution of a spin-1/2 particle in a uniformly rotating magnetic field. Due to a non-adiabatic effect, its quantum trajectory on a Bloch sphere is a cycloid traced by a circle rolling along an adiabatic path. As the magnetic field rotates more and more slowly, the time-energy uncertainty, proportional to the length of the quantum trajectory, calculated by the exact solution is entirely different from the one obtained by the adiabatic path traced by the instantaneous eigenstate. However, the non-adiabatic Aharonov- Anandan geometric phase, measured by the area enclosed by the exact path, approaches smoothly the adiabatic Berry phase, proportional to the area enclosed by the adiabatic path. The singular limit of the time-energy uncertainty and the regular limit of the geometric phase are associated with the arc length and arc area of the cycloid on a Bloch sphere, respectively. Prolate and curtate cycloids are also traced by different initial states outside and inside of the rolling circle, respectively. The axis trajectory of the rolling circle, parallel to the adiabatic path, is shown to be an example of transitionless driving. The non-adiabatic resonance is visualized by the number of cycloid arcs. PMID:26916031

  15. Energy-Efficient and Secure S-Box circuit using Symmetric Pass Gate Adiabatic Logic

    SciTech Connect

    Kumar, Dinesh; Thapliyal, Himanshu; Mohammad, Azhar; Singh, Vijay; Perumalla, Kalyan S

    2016-01-01

    Differential Power Analysis (DPA) attack is considered to be a main threat while designing cryptographic processors. In cryptographic algorithms like DES and AES, S-Box is used to indeterminate the relationship between the keys and the cipher texts. However, S-box is prone to DPA attack due to its high power consumption. In this paper, we are implementing an energy-efficient 8-bit S-Box circuit using our proposed Symmetric Pass Gate Adiabatic Logic (SPGAL). SPGAL is energy-efficient as compared to the existing DPAresistant adiabatic and non-adiabatic logic families. SPGAL is energy-efficient due to reduction of non-adiabatic loss during the evaluate phase of the outputs. Further, the S-Box circuit implemented using SPGAL is resistant to DPA attacks. The results are verified through SPICE simulations in 180nm technology. SPICE simulations show that the SPGAL based S-Box circuit saves upto 92% and 67% of energy as compared to the conventional CMOS and Secured Quasi-Adiabatic Logic (SQAL) based S-Box circuit. From the simulation results, it is evident that the SPGAL based circuits are energy-efficient as compared to the existing DPAresistant adiabatic and non-adiabatic logic families. In nutshell, SPGAL based gates can be used to build secure hardware for lowpower portable electronic devices and Internet-of-Things (IoT) based electronic devices.

  16. Electronic structure and spectroscopy of nucleic acid bases: Ionization energies, ionization-induced structural changes, and photoelectron spectra

    SciTech Connect

    Bravaya, Ksenia B.; Kostko, Oleg; Dolgikh, Stanislav; Landau, Arie; Ahmed, Musahid; Krylov, Anna I.

    2010-08-02

    We report high-level ab initio calculations and single-photon ionization mass spectrometry study of ionization of adenine (A), thymine (T), cytosine (C) and guanine (G). For thymine and adenine, only the lowest-energy tautomers were considered, whereas for cytosine and guanine we characterized five lowest-energy tautomeric forms. The first adiabatic and several vertical ionization energies were computed using equation-of-motion coupled-cluster method for ionization potentials with single and double substitutions. Equilibrium structures of the cationic ground states were characterized by DFT with the {omega}B97X-D functional. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. For the lowest-energy tautomers, the magnitude of the structural relaxation decreases in the following series G > C > A > T, the respective relaxation energies being 0.41, 0.32, 0.25 and 0.20 eV. The computed adiabatic ionization energies (8.13, 8.89, 8.51-8.67 and 7.75-7.87 eV for A,T,C and G, respectively) agree well with the onsets of the photoionization efficiency (PIE) curves (8.20 {+-} 0.05, 8.95 {+-} 0.05, 8.60 {+-} 0.05 and 7.75 {+-} 0.05 eV). Vibrational progressions for the S{sub 0}-D{sub 0} vibronic bands computed within double-harmonic approximation with Duschinsky rotations are compared with previously reported experimental photoelectron spectra.

  17. 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.

  18. The effect of microhydration on ionization energies of thymine

    SciTech Connect

    Khistyev, Kirill; Bravaya, Ksenia B.; Kamarchik, Eugene; Kostko, Oleg; Ahmed, Musahid; Krylov, Anna I.

    2011-01-03

    A combined theoretical and experimental study of the effect of microhydration on ionization energies (IEs) of thymine is presented. The experimental IEs are derived from photoionization efficiency curves recorded using tunable synchrotron VUV radiation. The onsets of the PIE curves are 8.85+-0.05, 8.60+-0.05, 8.55+-0.05, and 8.40+-0.05 eV for thymine, thymine mono-, di-, and tri-hydrates, respectively. The computed (EOM-IP-CCSD/cc-pVTZ) AIEs are 8.90, 8.51, 8.52, and 8.35 eV for thymine and the lowest isomers of thymine mono-, di-, and tri-hydrates. Due to large structural relaxation, the Franck-Condon factors for the 0<-- 0 transitions are very small shifting the apparent PIE onsets to higher energies. Microsolvation strongly affects IEs of thymine -- addition of each water molecule reduces the first vertical IE by 0.10-0.15 eV. The adiabatic IE decreases even more (up to 0.4 eV). The magnitude of the effect varies for different ionized states and for different isomers. For the ionized states that are localized on thymine the dominant contribution to the IE reduction is the electrostatic interaction between the delocalized positive charge on thymine and the dipole moment of the water molecule.

  19. Gas-Liquid Correlation of Ionization Energies.

    DTIC Science & Technology

    1984-04-01

    ions and water. The threshold and reorganization energies of the hydrated electron are calculated from threshold energies of anions and their absorption...hydroxide ions and water. The threshold and reorganization energies of the hydrated electron are calculated from threshold energies of anions and their...threshold energy of the hydrated electron. 2. Free energy of emission and gas-phase ionization Consider the photoelectron emission by an aqueous

  20. Ionization of hydrogen atoms by multiply charged ions at low energies: The scaling law

    SciTech Connect

    Janev, R.K.; Ivanovski, G.; Solov'ev, E.A. Faculty of Natural Sciences and Mathematics, St. Cyril and Methodius University, P.O. Box 162, 91000 Skopje, Macedonia )

    1994-02-01

    Using the adiabatic superpromotion model of low-energy atomic collisions, a simple scaling relationship is derived for the ionization cross section of hydrogen atoms colliding with multiply charged ions. Detailed ionization-cross-section calculations for the systems H(1[ital s])+He[sup 2+], C[sup 6+], and O[sup 8+] have been performed and used to determine three numerical constants in the cross-section-scaling relationship. The scaled cross section represents well the available data for fully stripped ions with charge [ital Z][ge]2 in the energy region below the cross-section maximum.

  1. Ionization Energy: Implications of Preservice Teachers' Conceptions

    ERIC Educational Resources Information Center

    Tan, Kim Chwee Daniel; Taber, Keith S.

    2009-01-01

    The results from a study to explore pre-service teachers' understanding of ionization energy, a topic that features in A-level (grade 11 and 12) chemistry courses. in Singapore , is described. A previous study using a two-tier multiple choice diagnostic test has shown that Singapore A-level students have considerable difficulty understanding the…

  2. Ground Levels and Ionization Energies for the Neutral Atoms

    National Institute of Standards and Technology Data Gateway

    SRD 111 Ground Levels and Ionization Energies for the Neutral Atoms (Web, free access)   Data for ground state electron configurations and ionization energies for the neutral atoms (Z = 1-104) including references.

  3. An energy-efficient, adiabatic electrode stimulator with inductive energy recycling and feedback current regulation.

    PubMed

    Arfin, Scott K; Sarpeshkar, Rahul

    2012-02-01

    In this paper, we present a novel energy-efficient electrode stimulator. Our stimulator uses inductive storage and recycling of energy in a dynamic power supply. This supply drives an electrode in an adiabatic fashion such that energy consumption is minimized. It also utilizes a shunt current-sensor to monitor and regulate the current through the electrode via feedback, thus enabling flexible and safe stimulation. Since there are no explicit current sources or current limiters, wasteful energy dissipation across such elements is naturally avoided. The dynamic power supply allows efficient transfer of energy both to and from the electrode and is based on a DC-DC converter topology that we use in a bidirectional fashion in forward-buck or reverse-boost modes. In an exemplary electrode implementation intended for neural stimulation, we show how the stimulator combines the efficiency of voltage control and the safety and accuracy of current control in a single low-power integrated-circuit built in a standard .35 μm CMOS process. This stimulator achieves a 2x-3x reduction in energy consumption as compared to a conventional current-source-based stimulator operating from a fixed power supply. We perform a theoretical analysis of the energy efficiency that is in accord with experimental measurements. This theoretical analysis reveals that further improvements in energy efficiency may be achievable with better implementations in the future. Our electrode stimulator could be widely useful for neural, cardiac, retinal, cochlear, muscular and other biomedical implants where low power operation is important.

  4. Non-adiabatic corrections to the quasiparticle self-energy

    NASA Astrophysics Data System (ADS)

    Danylenko, Oleksiy V.; Dolgov, Oleg V.; Losyakov, Vladimir V.

    1996-02-01

    High T c superconductors and fullerenes seem to be characterized by very small bandwidths of the order of phonon frequencies. This may imply a breakdown of Migdal's theorem for the electron self-energy. There are two different approaches to the problem. The gauge-invariant self-consistent method proposed by Y. Takada includes many vertex corrections using the Ward identity. The other method by C. Grimaldi, L. Pietronero and S. Strässler (GPS) based on Migdal's idea uses the first correction to the unit vertex. These two approaches have been compared and the main results are the following: 1) Takada's method for the self-energy gives incorrect order in the Migdal parameter λΩ ph /ɛ F , 2) in GPS's method the momentum cut-off offered by the authors cannot be used as a free parameter, and 3) there is a possible instability which can be ascribed to appearing of polaron states.

  5. A classical determination of vibrationally adiabatic barriers and wells of a collinear potential energy surface

    NASA Astrophysics Data System (ADS)

    Pollak, Eli

    1981-05-01

    A necessary and sufficient condition for the existence of a classical vibrationally adiabatic barrier or well in collinear systems is the existence of periodic orbit dividing surfaces. Knowledge of all pods immediately provides all adiabatic barriers and wells. Furthermore, the classical equation connecting the barriers and wells to the masses and potential energy surface of the system is shown, under mild conditions, to be identical in form to the corresponding quantal equation. The only difference is in the determination of the vibrational state which is obtained by WKB quantization classically. The classical barriers and wells can therefore be used to analyze quantal computations. Such analysis is provided for the hydrogen exchange reaction and the F+HH system. A novel result is the existence of vibrationally adiabatic barriers even where no saddle point exists on the static potential energy surface. These barriers are an outcome of competition between the increase of potential energy and decrease of vibrational force constant along the reaction coordinate. Their existence is therefore of general nature — not limited to the specific structure of a given potential energy surface. The experimental significance of these barriers is discussed. The implications on the use of forward or reverse quasiclassical computations is analyzed. A definite conclusion is that one should not average over initial vibrational action in such calculations.

  6. Transient energy excitation in shortcuts to adiabaticity for the time-dependent harmonic oscillator

    SciTech Connect

    Chen Xi; Muga, J. G.

    2010-11-15

    We study for the time-dependent harmonic oscillator the transient energy excitation in speed-up processes ('shortcuts to adiabaticity') designed to reproduce the initial populations at some predetermined final frequency and time. We provide lower bounds and examples. Implications for the limits imposed to the process times and for the principle of unattainability of the absolute zero, in a single expansion or in quantum refrigerator cycles, are drawn.

  7. Practical approximation of the non-adiabatic coupling terms for same-symmetry interstate crossings by using adiabatic potential energies only

    NASA Astrophysics Data System (ADS)

    Baeck, Kyoung Koo; An, Heesun

    2017-02-01

    A very simple equation, Fij A p p=[(∂2(Via-Vja ) /∂Q2 ) /(Via-Vja ) ] 1 /2/2 , giving a reliable magnitude of non-adiabatic coupling terms (NACTs, Fij's) based on adiabatic potential energies only (Via and Vja) was discovered, and its reliability was tested for several prototypes of same-symmetry interstate crossings in LiF, C2, NH3Cl, and C6H5SH molecules. Our theoretical derivation starts from the analysis of the relationship between the Lorentzian dependence of NACTs along a diabatization coordinate and the well-established linear vibronic coupling scheme. This analysis results in a very simple equation, α =2 κ /Δc , enabling the evaluation of the Lorentz function α parameter in terms of the coupling constant κ and the energy gap Δc (Δc=|Via-Vja| Q c ) between adiabatic states at the crossing point QC. Subsequently, it was shown that QC corresponds to the point where Fij A p p exhibit maximum values if we set the coupling parameter as κ =[(Via-Vja ) ṡ(∂2(Via-Vja ) /∂Q2 ) ] Qc1 /2 /2 . Finally, we conjectured that this relation could give reasonable values of NACTs not only at the crossing point but also at other geometries near QC. In this final approximation, the pre-defined crossing point QC is not required. The results of our test demonstrate that the approximation works much better than initially expected. The present new method does not depend on the selection of an ab initio method for adiabatic electronic states but is currently limited to local non-adiabatic regions where only two electronic states are dominantly involved within a nuclear degree of freedom.

  8. Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations.

    PubMed

    Abrams, Jerry B; Tuckerman, Mark E

    2008-12-11

    Adiabatic free energy dynamics (AFED) was introduced by Rosso et al. [J. Chem. Phys. 2002, 116, 4389] for computing free energy profiles quickly and accurately using a dynamical adiabatic separation between a set of collective variables or reaction coordinates and the remaining degrees of freedom of a system. This approach has been shown to lead to a significant gain in efficiency versus traditional methods such as umbrella sampling, thermodynamic integration, and free energy perturbation for generating one-dimensional free energy profiles. More importantly, AFED is able to generate multidimensional free energy surfaces efficiently via full sweeps of the surface that rapidly map out the locations of the free energy minima. The most significant drawback to the AFED approach is the need to transform the coordinates into a generalized coordinate system that explicitly contains the collective variables of interest. Recently, Maragliano and Vanden-Eijnden built upon the AFED approach by introducing a set of extended phase-space variables, to which the adiabatic decoupling and high temperature are applied [Chem. Phys. Lett. 2006, 426, 168]. In this scheme, which the authors termed "temperature accelerated molecular dynamics" or TAMD, the need for explicit coordinate transformations is circumvented. The ability of AFED and TAMD to generate free energy surfaces efficiently depends on the thermostatting mechanism employed, since both approaches are inherently nonequilibrium due to the adiabatic decoupling. Indeed, Maragliano and Vanden-Eijnden did not report any direct generation of free energy surfaces within the overdamped Langevin dynamics employed by these authors. Here, we show that by formulating TAMD in a manner that is closer to the original AFED approach, including the generalized Gaussian moment thermostat (GGMT) and multiple time-scale integration, multidimensional free energy surfaces for complex systems can be generated directly from the probability

  9. Ionization energy of acetone by vacuum ultraviolet mass-analyzed threshold ionization spectrometry

    NASA Astrophysics Data System (ADS)

    Kim, Jae Han; Kang, Do Won; Hong, Yong Jun; Hwang, Hyonseok; Kim, Hong Lae; Kwon, Chan Ho

    2013-04-01

    Mass-analyzed threshold ionization (MATI) time-of-flight mass spectrometer using coherent vacuum ultraviolet (VUV) laser generated by four-wave difference frequency mixing (FWDFM) in Kr has been constructed and utilized to obtain the accurate ionization energy of acetone. From the MATI onsets measured from various applied pulsed fields, the ionization energy to the ionic ground state of acetone has been determined to be 9.7074 ± 0.0019 eV.

  10. Ionizing Energy Depositions After Fast Neutron Interactions in Silicon

    DOE PAGES

    Bergmann, Benedikt; Pospisil, Stanislav; Caicedo, Ivan; ...

    2016-06-01

    In our study we present the ionizing energy depositions in a 300 μm thick silicon layer after fast neutron impact. With the Time-of-Flight (ToF) technique, the ionizing energy deposition spectra of recoil silicons and secondary charged particles were assigned to (quasi-)monoenergetic neutron energies in the range from 180 keV to hundreds of MeV. We also show and interpret representative measured energy spectra. By separating the ionizing energy losses of the recoil silicon from energy depositions by products of nuclear reactions, the competition of ionizing (IEL) and non-ionizing energy losses (NIEL) of a recoil silicon within the silicon lattice was investigated.more » Furthermore, the data give supplementary information to the results of a previous measurement and are compared with different theoretical predictions.« less

  11. Ionizing Energy Depositions After Fast Neutron Interactions in Silicon

    SciTech Connect

    Bergmann, Benedikt; Pospisil, Stanislav; Caicedo, Ivan; Kierstead, James; Takai, Helio; Frojdh, Erik

    2016-06-01

    In our study we present the ionizing energy depositions in a 300 μm thick silicon layer after fast neutron impact. With the Time-of-Flight (ToF) technique, the ionizing energy deposition spectra of recoil silicons and secondary charged particles were assigned to (quasi-)monoenergetic neutron energies in the range from 180 keV to hundreds of MeV. We also show and interpret representative measured energy spectra. By separating the ionizing energy losses of the recoil silicon from energy depositions by products of nuclear reactions, the competition of ionizing (IEL) and non-ionizing energy losses (NIEL) of a recoil silicon within the silicon lattice was investigated. Furthermore, the data give supplementary information to the results of a previous measurement and are compared with different theoretical predictions.

  12. Field ionization of free helium atoms: Correlation between the kinetic energy of ionized atoms and probability of their field ionization

    NASA Astrophysics Data System (ADS)

    Piskur, J.; Borg, L.; Stupnik, A.; Leisch, M.; Ernst, W. E.; Holst, B.

    2008-05-01

    In this paper the correlation between the kinetic energy of helium atoms and the probability of field ionization is investigated by exploiting the narrow velocity distribution of supersonic molecular beams. Field ionization measurements were carried out on supersonic helium beams at 298 K and 95 K corresponding to energies of about 65 meV and 20 meV, respectively, for the individual atoms. The field ionization was performed with a tungsten tip, radius of curvature 12 nm, kept at room temperature. The ionization probability was found to increase by about a factor 10 when the beam was cooled from 298 K to 95 K. The results presented in this paper are of importance for improving the understanding of field ionization and for the development of a new detector for helium and other molecular beams.

  13. Zero-point energy, tunneling, and vibrational adiabaticity in the Mu + H2 reaction

    SciTech Connect

    Mielke, Steven L.; Garrett, Bruce C.; Fleming, Donald G.; Truhlar, Donald G.

    2015-01-09

    Abstract: Isotopic substitution of muonium for hydrogen provides an unparalleled opportunity to deepen our understanding of quantum mass effects on chemical reactions. A recent topical review [Aldegunde et al., Mol. Phys. 111, 3169 (2013)] of the thermal and vibrationally-stateselected reaction of Mu with H2 raises a number of issues that are addressed here. We show that some earlier quantum mechanical calculations of the Mu + H2 reaction, which are highlighted in this review and which have been used to benchmark approximate methods, are in error by as much as 19% in the low-temperature limit. We demonstrate that an approximate treatment of the Born–Oppenheimer diagonal correction that was used in some recent studies is not valid for treating the vibrationally-state-selected reaction. We also discuss why vibrationally adiabatic potentials that neglect bend zero-point energy are not a useful analytical tool for understanding reaction rates and why vibrationally nonadiabatic transitions cannot be understood by considering tunneling through vibrationally adiabatic potentials. Finally, we present calculations on a hierarchical family of potential energy surfaces to assess the sensitivity of rate constants to the quality of the potential surface.

  14. Alchemical Free Energy Differences in Flexible Molecules from Thermodynamic Integration or Free Energy Perturbation Combined with Driven Adiabatic Dynamics.

    PubMed

    Cuendet, Michel A; Tuckerman, Mark E

    2012-10-09

    Alchemical free energy simulations are commonly used to calculate relative binding or solvation free energies in molecular systems. The convergence of alchemical free energy calculations is often hampered by inefficient sampling of the conformational degrees of freedom, which remain trapped in metastable substates. Here, we show that thermodynamic integration (TI) or free energy perturbation (FEP) can be combined with the recent driven adiabatic free energy dynamics (dAFED) method, in order to enhance conformational sampling along a set of chosen collective variables. The resulting TI-dAFED or FEP-dAFED methods are validated on a two-dimensional analytical problem. The ability of these methods to provide accurate free energy differences for realistic molecular systems is demonstrated by calculating the enantiomerization free energy of the alanine dipeptide in explicit solvent.

  15. Atomistic potentials based energy flux integral criterion for dynamic adiabatic shear banding

    NASA Astrophysics Data System (ADS)

    Xu, Yun; Chen, Jun

    2015-02-01

    The energy flux integral criterion based on atomistic potentials within the framework of hyperelasticity-plasticity is proposed for dynamic adiabatic shear banding (ASB). System Helmholtz energy decomposition reveals that the dynamic influence on the integral path dependence is originated from the volumetric strain energy and partial deviatoric strain energy, and the plastic influence only from the rest part of deviatoric strain energy. The concept of critical shear banding energy is suggested for describing the initiation of ASB, which consists of the dynamic recrystallization (DRX) threshold energy and the thermal softening energy. The criterion directly relates energy flux to the basic physical processes that induce shear instability such as dislocation nucleations and multiplications, without introducing ad-hoc parameters in empirical constitutive models. It reduces to the classical path independent J-integral for quasi-static loading and elastic solids. The atomistic-to-continuum multiscale coupling method is used to simulate the initiation of ASB. Atomic configurations indicate that DRX induced microstructural softening may be essential to the dynamic shear localization and hence the initiation of ASB.

  16. Theoretical study of the CsNa molecule: adiabatic and diabatic potential energy and dipole moment.

    PubMed

    Mabrouk, N; Berriche, H

    2014-09-25

    The adiabatic and diabatic potential energy curves of the low-lying electronic states of the NaCs molecule dissociating into Na (3s, 3p) + Cs (6s, 6p, 5d, 7s, 7p, 6d, 8s, 4f) have been investigated. The molecular calculations are performed using an ab initio approach based on nonempirical pseudopotential, parametrized l-dependent polarization potentials and full configuration interaction calculations through the CIPCI quantum chemistry package. The derived spectroscopic constants (Re, De, Te, ωe, ωexe, and Be) of the ground state and lower excited states are compared with the available theoretical and experimental works. Moreover, accurate permanent and transition dipole moment have been determined as a function of the internuclear distance. The adiabatic permanent dipole moment for the first nine (1)Σ(+) electronic states have shown both ionic characters associated with electron transfer related to Cs(+)Na(-) and Cs(-)Na(+) arrangements. By a simple rotation, the diabatic permanent dipole moment is determined and has revealed a linear behavior, particularly at intermediate and large distances. Many peaks around the avoided crossing locations have been observed for the transition dipole moment between neighbor electronic states.

  17. Dissociation and multiple ionization energies for five polycyclic aromatic hydrocarbon molecules

    NASA Astrophysics Data System (ADS)

    Holm, A. I. S.; Johansson, H. A. B.; Cederquist, H.; Zettergren, H.

    2011-01-01

    We have performed density functional theory calculations for a range of neutral, singly, and multiply charged polycyclic aromatic hydrocarbons (PAHs), and their fragmentation products for H-, H^+-, C_2H_2-, and C_2H_2^+-emissions. The adiabatic and vertical ionization energies follow linear dependencies as functions of charge state for all five intact PAHs (naphthalene, biphenylene, anthracene, pyrene, and coronene). First estimates of the total ionization and fragmentation cross sections in ion-PAH collisions display markedly different size dependencies for pericondensed and catacondensed PAH species, reflecting differences in their first ionization energies. The dissociation energies show that the PAH^{q+}-molecules are thermodynamically stable for q ⩽ 2 (naphthalene, biphenylene, and anthracene), q ⩽ 3 (pyrene), and q ⩽ 4 (coronene). PAHs in charge states above these limits may also survive experimental time scales due to the presence of reaction barriers as deduced from explorations of the potential energy surface regions for H^+-emissions from all five PAHs and for C_2H_2+-emission from naphthalene - the smallest PAH.

  18. Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.

    PubMed

    Tkatchenko, Alexandre; Ambrosetti, Alberto; DiStasio, Robert A

    2013-02-21

    Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory calculations. However, when applied to more than two atoms, these methods are still frequently perceived to be based on ad hoc assumptions, rather than a rigorous derivation from quantum mechanics. Starting from the adiabatic connection fluctuation-dissipation (ACFD) theorem, an exact expression for the electronic exchange-correlation energy, we demonstrate that the pairwise interatomic dispersion energy for an arbitrary collection of isotropic polarizable dipoles emerges from the second-order expansion of the ACFD formula upon invoking the random-phase approximation (RPA) or the full-potential approximation. Moreover, for a system of quantum harmonic oscillators coupled through a dipole-dipole potential, we prove the equivalence between the full interaction energy obtained from the Hamiltonian diagonalization and the ACFD-RPA correlation energy. This property makes the Hamiltonian diagonalization an efficient method for the calculation of the many-body dispersion energy. In addition, we show that the switching function used to damp the dispersion interaction at short distances arises from a short-range screened Coulomb potential, whose role is to account for the spatial spread of the individual atomic dipole moments. By using the ACFD formula, we gain a deeper understanding of the approximations made in the interatomic pairwise approaches, providing a powerful formalism for further development of accurate and efficient methods for the calculation of the dispersion energy.

  19. Wireless adiabatic power transfer

    SciTech Connect

    Rangelov, A.A.; Suchowski, H.; Silberberg, Y.; Vitanov, N.V.

    2011-03-15

    Research Highlights: > Efficient and robust mid-range wireless energy transfer between two coils. > The adiabatic energy transfer is analogous to adiabatic passage in quantum optics. > Wireless energy transfer is insensitive to any resonant constraints. > Wireless energy transfer is insensitive to noise in the neighborhood of the coils. - Abstract: We propose a technique for efficient mid-range wireless power transfer between two coils, by adapting the process of adiabatic passage for a coherently driven two-state quantum system to the realm of wireless energy transfer. The proposed technique is shown to be robust to noise, resonant constraints, and other interferences that exist in the neighborhood of the coils.

  20. Plasmadynamics and ionization kinetics of thermionic energy conversion

    SciTech Connect

    Lawless, J.L. Jr.; Lam, S.H.

    1982-02-01

    To reduce the plasma arc-drop, thermionic energy conversion is studied with both analytical and numerical tools. Simplifications are made in both the plasmadynamic and ionization-recombination theories. These are applied to a scheme proposed presently using laser irradiation to enhance the ionization kinetics of the thermionic plasma and thereby reduce the arc-drop. It is also predicted that it is possible to generate the required laser light from a thermionic-type cesium plasma. The analysis takes advantage of theoretical simplifications derived for the ionization-recombination kinetics. It is shown that large laser ionization enhancements can occur and that collisional cesium recombination lasing is expected. To complement the kinetic theory, a numerical method is developed to solve the thermionic plasma dynamics. To combine the analysis of ionization-recombination kinetics with the plasma dynamics of thermionic conversion, a finite difference computer program is constructed. It is capable of solving for both unsteady and steady thermionic converter behavior including possible laser ionization enhancement or atomic recombination lasing. A proposal to improve thermionic converter performance using laser radiation is considered. In this proposed scheme, laser radiation impinging on a thermionic plasma enhances the ionization process thereby raising the plasma density and reducing the plasma arc-drop. A source for such radiation may possibly be a cesium recombination laser operating in a different thermionic converter. The possibility of this being an energy efficient process is discussed. (WHK)

  1. Polycyclic Aromatic Hydrocarbon Ionization Energy Lowering in Water Ices

    NASA Technical Reports Server (NTRS)

    Gudipati, Murthy S.; Allamandola, Louis J.

    2004-01-01

    In studying various interstellar and solar system ice analogs, we have recently found that upon vacuum ultraviolet photolysis, polycyclic aromatic hydrocarbons (PAHs) frozen in water ice at low temperatures are easily ionized and indefinitely stabilized as trapped ions (Gudipati; Gudipati & Allamandola). Here we report the first experimental study that shows that PAH ionization energy is significantly lowered in PAH/H2O ices, in agreement with recent theoretical work (Woon & Park). The ionization energy (IE) of the PAH studied here, quaterrylene (C40H20, IE = 6.11 eV), is lowered by up to 2.11 eV in water ice. PAH ionization energy reduction in low-temperature water ice substantially expands the astronomical regions in which trapped ions and electrons may be important. This reduction in ionization energy should also hold for other types of trapped species in waterrich interstellar, circumstellar, and solar system ices. Subject headings: ISM: clouds - methods: laboratory - molecular processes - radiation mechanisms: nonthermal -ultraviolet: ISM - ultraviolet: solar system

  2. Classical model for electronically non-adiabatic collision processes resonance effects in electronic-vibrational energy transfer

    SciTech Connect

    Orel, Ann E.; Ali, Dominic P.; Miller, William H.

    1981-02-01

    In this paper, a classical model for electronically non-adiabatic collision processes is applied to E → V energy transfer in a collinear system, A + BC (v = 1) → A* + BC (v = 0), resembling Br-H2. Finally, the model, which treats electronic as well as translational, rotational, and vibrational degrees of freedom by classical mechanics, describes the resonance features in this process reasonably well.

  3. Radial behavior of the average local ionization energies of atoms

    SciTech Connect

    Politzer, P.; Murray, J.S.; Grice, M.E.; Brinck, T.; Ranganathan, S. )

    1991-11-01

    The radial behavior of the average local ionization energy {ital {bar I}}({bold r}) has been investigated for the atoms He--Kr, using {ital ab} {ital initio} Hartree--Fock atomic wave functions. {ital {bar I}}({bold r}) is found to decrease in a stepwise manner with the inflection points serving effectively to define boundaries between electronic shells. There is a good inverse correlation between polarizability and the ionization energy in the outermost region of the atom, suggesting that {ital {bar I}}({bold r}) may be a meaningful measure of local polarizabilities in atoms and molecules.

  4. Comments on GUT monopole energy loss and ionization

    SciTech Connect

    Hagstrom, R.

    1982-01-01

    A few comments about the likely behavior of the electromagnetic energy loss and ionization rates of super-slowly moving magnetic monopoles are presented. The questions of energy loss rates and ionization rates for super-low monopoles passing through matter are considered, concentrating on aspects of these issues which affect practical detection techniques. It is worthwhile here to emphasize that there is a potentially great distinction between energy loss rates and ionization rates and that the magnitude of this distinction is really the great issue which must be settled in order to understand the significance of experimental results from present and proposed investigations of the slow monopole question. Energy loss here means the total dE/dX of the projectile due to interactions with the electrons of the slowing medium. To the extent that nuclear collisions can be neglected, this so-called electronic energy loss is the relevant quantity in questions about whether monopoles stop within the earth's crust, whether they are slowed by interstellar plasmas, or the signal in a truly calorimetric measurement (measuring temperature rises along the trajectory), etc. Most of our successful detection techniques depend upon the promotion of ground state electrons into states which lie above some energy gap in the material of the detector: electrons must be knocked completely free from the gas atoms in a proportional chamber gas, electrons must be promoted to a higher band in solid scintillator plastics. These processes are generically identified as ionization. (WHK)

  5. Exponential vanishing of the ground-state gap of the quantum random energy model via adiabatic quantum computing

    SciTech Connect

    Adame, J.; Warzel, S.

    2015-11-15

    In this note, we use ideas of Farhi et al. [Int. J. Quantum. Inf. 6, 503 (2008) and Quantum Inf. Comput. 11, 840 (2011)] who link a lower bound on the run time of their quantum adiabatic search algorithm to an upper bound on the energy gap above the ground-state of the generators of this algorithm. We apply these ideas to the quantum random energy model (QREM). Our main result is a simple proof of the conjectured exponential vanishing of the energy gap of the QREM.

  6. Ionization cooling in a low-energy proton storage ring

    SciTech Connect

    Neuffer, David V.; /Fermilab

    2006-03-01

    At the FFAG05 meeting, Mori and Okabe presented a scenario in which the lifetime of protons in a low-energy storage ring ({approx}10 MeV) is extended by energy-loss in a wedge foil, and this enables greater neutron production from the foil. The lifetime extension is due to the cooling effect of this energy loss. We have previously analyzed ionization cooling for muons at optimal cooling energies. The same equations, with appropriate adaptations, can be used to analyze the dynamic situation for proton-material interactions at low energies. In this note we discuss this extension and calculate cooling and heating effects at these very different parameters. The ring could provide a practical application of ionization cooling methods.

  7. Electron impact ionization at relativistic energies

    NASA Astrophysics Data System (ADS)

    Belkacem, Ali; Cole, Kyra; Hertlein, Marcus; Feinberg, Benedict; Schriel, Ralf; Adaniya, Hidehito; Neumann, Nadine

    2004-05-01

    We used an ion time-of-flight set up based on a pulsed high-voltage extraction technique to study the charge state distribution of He, Ne, Ar, Kr and Xe atoms after impact of 0.2 to 1.5 GeV electrons. The relativistic electron beam is produced at the booster beamline at the Advanced Light Source at the Lawrence Berkeley National Laboratory. The yield of ions drops drastically with the charge state number. Our measurements show that the ratio of doubly-charge to singly-charged ions reaches an asymptotic limit of 0.0028 for He already at electron energies below 40 MeV. However we observe a very pronounced energy dependence of the ratio of the doubly-charged to singly-charged ions for the heavier atoms such as Kr and Xe in the 0.2 - 1.5 GeV energy range. This energy dependence takes place way above the energy at which theories based on the equivalent photon method or the born- approximation predict the asymptotic limit to be reached. This may be an indication of new physics coming into play in the photoionization process due to relativistic effects.

  8. Trends in Ionization Energy of Transition-Metal Elements

    ERIC Educational Resources Information Center

    Matsumoto, Paul S.

    2005-01-01

    A rationale for the difference in the periodic trends in the ionization energy of the transition-metal elements versus the main-group elements is presented. The difference is that in the transition-metal elements, the electrons enter an inner-shell electron orbital, while in the main-group elements, the electrons enter an outer-shell electron…

  9. Average local ionization energy generalized to correlated wavefunctions

    SciTech Connect

    Ryabinkin, Ilya G.; Staroverov, Viktor N.

    2014-08-28

    The average local ionization energy function introduced by Politzer and co-workers [Can. J. Chem. 68, 1440 (1990)] as a descriptor of chemical reactivity has a limited utility because it is defined only for one-determinantal self-consistent-field methods such as the Hartree–Fock theory and the Kohn–Sham density-functional scheme. We reinterpret the negative of the average local ionization energy as the average total energy of an electron at a given point and, by rewriting this quantity in terms of reduced density matrices, arrive at its natural generalization to correlated wavefunctions. The generalized average local electron energy turns out to be the diagonal part of the coordinate representation of the generalized Fock operator divided by the electron density; it reduces to the original definition in terms of canonical orbitals and their eigenvalues for one-determinantal wavefunctions. The discussion is illustrated with calculations on selected atoms and molecules at various levels of theory.

  10. Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz.

    PubMed

    Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco; Sorella, Sandro; Casula, Michele

    2015-06-07

    We study the ionization energy, electron affinity, and the π → π(∗) ((1)La) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the (1)La excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral (1)La excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.

  11. Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz

    SciTech Connect

    Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco Casula, Michele; Sorella, Sandro

    2015-06-07

    We study the ionization energy, electron affinity, and the π → π{sup ∗} ({sup 1}L{sub a}) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the {sup 1}L{sub a} excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral {sup 1}L{sub a} excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.

  12. Dissociative Ionization Mechanism and Appearance Energies in Adipic Acid Revealed by Imaging Photoelectron Photoion Coincidence, Selective Deuteration, and Calculations.

    PubMed

    Heringa, Maarten F; Slowik, Jay G; Prévôt, André S H; Baltensperger, Urs; Hemberger, Patrick; Bodi, Andras

    2016-05-26

    Adipic acid, a model compound for oxygenated organic aerosol, has been studied at the VUV beamline of the Swiss Light Source. Internal energy selected cations were prepared by threshold photoionization using vacuum ultraviolet synchrotron radiation and imaging photoelectron photoion coincidence spectroscopy (iPEPICO). The threshold photoelectron spectrum yields a vertical ionization energy (IE) of 10.5 eV, significantly above the calculated adiabatic IE of 8.6 eV. The cationic minimum is accessible after vertical ionization by H-transfer from one of the γ-carbons to a carbonyl oxygen and is sufficiently energetic to decay by water loss at the ionization onset. The slope of the breakdown curves, quantum chemical calculations, and selective deuteration of the carboxylic hydrogens establish the dissociative photoionization mechanism. After ionization, one γ-methylene hydrogen and the two carboxylic hydrogens are randomized prior to H2O loss. On the basis of the deuteration degree in the H2O + CO-loss product at higher energies, a direct water-loss channel without complete randomization also exists. The breakdown diagram and center of gravity of the H2O + CO-loss peak were modeled to obtain 0 K appearance energies of 10.77, 10.32, and 11.53 eV for H2O + CO loss, CH2COOH loss, and H2O + CH2COOH loss from adipic acid. These agree well with the CBS-QB3 calculated values of 10.68, 10.45, and 11.57 eV, respectively, which shows that threshold photoionization can yield energetics data as long as the dissociation is statistical, even when the parent ion cannot be observed. The results can be used as a starting point for a deeper understanding of the ionization and low-energy fragmentation of organic aerosol components.

  13. Excited-state nuclear forces on adiabatic potential-energy surfaces by time-dependent density-functional theory

    NASA Astrophysics Data System (ADS)

    Haruyama, Jun; Suzuki, Takahiro; Hu, Chunping; Watanabe, Kazuyuki

    2012-01-01

    We present a simple and computationally efficient method to calculate excited-state nuclear forces on adiabatic potential-energy surfaces (APES) from linear-response time-dependent density-functional theory within a real-space framework. The Casida ansatz, which has been validated for computing first-order nonadiabatic couplings in previous studies, was applied to the calculation of the excited-state forces. Our method is validated by the consistency of results in the lower excited states, which reproduce well those obtained by the numerical derivative of each APES. We emphasize the usefulness of this technique by demonstrating the excited-state molecular-dynamics simulation.

  14. Low-energy electron rescattering in laser-induced ionization

    NASA Astrophysics Data System (ADS)

    Becker, W.; Goreslavski, S. P.; Milošević, D. B.; Paulus, G. G.

    2014-10-01

    The low-energy structure (LES) in the energy spectrum of above-threshold ionization of rare-gas atoms is reinvestigated from three different points of view. First, the role of forward rescattering in the completely classical simple-man model (SMM) is considered. Then, the corresponding classical electronic trajectories are retrieved in the quantum-mechanical ionization amplitude derived in the strong-field approximation augmented to allow for rescattering. Third, classical trajectories in the presence of both the laser field and the Coulomb field are scrutinized in order to see how they are related to the LES. It is concluded that the LES is already rooted in the SMM. The Coulomb field enhances the structure so that it can successfully compete with other contributions and become visible in the total spectrum.

  15. Quantitative ionization energies and work functions of aqueous solutions.

    PubMed

    Olivieri, Giorgia; Goel, Alok; Kleibert, Armin; Cvetko, Dean; Brown, Matthew A

    2016-10-26

    Despite the ubiquitous nature of aqueous solutions across the chemical, biological and environmental sciences our experimental understanding of their electronic structure is rudimentary-qualitative at best. One of the most basic and seemingly straightforward properties of aqueous solutions-ionization energies-are (qualitatively) tabulated at the water-air interface for a mere handful of solutes, and the manner in which these results are obtained assume the aqueous solutions behave like a gas in the photoelectron experiment (where the vacuum levels of the aqueous solution and of the photoelectron analyzer are equilibrated). Here we report the experimental measure of a sizeable offset (ca. 0.6 eV) between the vacuum levels of an aqueous solution (0.05 M NaCl) and that of our photoelectron analyzer, indicating a breakdown of the gas-like vacuum level alignment assumption for the aqueous solution. By quantifying the vacuum level offset as a function of solution chemical composition our measurements enable, for the first time, quantitative determination of ionization energies in liquid solutions. These results reveal that the ionization energy of liquid water is not independent of the chemical composition of the solution as is usually inferred in the literature, a finding that has important ramifications as measured ionization energies are frequently used to validate theoretical models that posses the ability to provide microscopic insight not directly available by experiment. Finally, we derive the work function, or the electrochemical potential of the aqueous solution and show that it too varies with the chemical composition of the solution.

  16. Low-energy structures in strong-field ionization

    NASA Astrophysics Data System (ADS)

    Ivanov, I. A.; Nam, Chang Hee; Kim, Kyung Taec

    2016-04-01

    We show that the Gabor transform provides a convenient tool allowing one to study the origin of the low-energy structures (LES) in the process of the strong-field ionization. The classical trajectories associated with the stationary points of the Gabor transform enable us to explicate the role of the forward scattering process in forming LES. Our approach offers a fully quantum mechanical description of LES, which can also be applied for other strong-field processes.

  17. Non-Adiabatic Mechanism for Photosynthetic Energy Transfer and All-Optical Determination of Concentration using Femtosecond Lasers

    NASA Astrophysics Data System (ADS)

    Tiwari, Vivek

    2015-05-01

    Understanding the fundamental physics of light-harvesting in both, natural and artificial systems is key for the development of efficient light-harvesting technologies. My thesis addresses the following topics, i.) the mechanism underlying the remarkably efficient electronic energy transfer in natural light harvesting antennas, ii.) a femtosecond time-resolved photonumeric technique to quantitatively characterize transient chemical species. This talk will concentrate on the first project, while briefly touching the key ideas of the second project. Light harvesting antennas use a set of closely spaced pigment molecules held in a controlled relative geometry by a protein. It is shown that in certain antenna proteins the excited state electronic energy gaps between the pigments are resonant with a quantum of pigment vibrational energy. With such a vibrational-electronic resonance, anti-correlated motions between the pigments lead to a strong coupling between the electronic and nuclear motions, that is, breakdown of the Born-Oppenheimer approximation, over a wide range of pigment vibrational motions. It is shown that the 2D spectroscopic signatures of the resulting unavoidable nested non-adiabatic energy funnel on the excited states of photosynthetic antennas are consistent with all the reported 2D signatures of long-lived coherent oscillations, including the ones that are not explained by prior models of excited state electronic energy transfer. Extensions that account for both resonant and near-resonant pigment vibrations suggest that photosynthetic energy transfer presents a novel design in which electronic energy transfer proceeds non-adiabatically through clusters of vibrations with frequencies distributed around electronic energy gaps. I will also briefly talk about our experiments demonstrating quantitative time-resolved measurement of absolute number of excited state molecules. Based on these measurements, an all-optical technique that simultaneously determines

  18. Efficient Ionization Investigation for Flow Control and Energy Extraction

    NASA Technical Reports Server (NTRS)

    Schneider, Steven J.; Kamhawi, Hani; Blankson, Isaiah M.

    2009-01-01

    Nonequilibrium ionization of air by nonthermal means is explored for hypersonic vehicle applications. The method selected for evaluation generates a weakly ionized plasma using pulsed nanosecond, high-voltage discharges sustained by a lower dc voltage. These discharges promise to provide a means of energizing and sustaining electrons in the air while maintaining a nearly constant ion/neutral molecule temperature. This paper explores the use of short approx.5 nsec, high-voltage approx.12 to 22 kV, repetitive (40 to 100 kHz) discharges in generating a weakly ionized gas sustained by a 1 kV dc voltage in dry air at pressures from 10 to 80 torr. Demonstrated lifetimes of the sustainer discharge current approx.10 to 25 msec are over three orders of magnitude longer than the 5 nsec pulse that generates the electrons. This life is adequate for many high speed flows, enabling the possibility of exploiting weakly ionized plasma phenomena in flow-fields such as those in hypersonic inlets, combustors, and nozzles. Results to date are obtained in a volume of plasma between electrodes in a bell jar. The buildup and decay of the visible emission from the pulser excited air is photographed on an ICCD camera with nanosecond resolution and the time constants for visible emission decay are observed to be between 10 to 15 nsec decreasing as pressure increases. The application of the sustainer voltage does not change the visible emission decay time constant. Energy consumption as indicated by power output from the power supplies is 194 to 669 W depending on pulse repetition rate.

  19. Ion energies in high power impulse magnetron sputtering with and without localized ionization zones

    SciTech Connect

    Yang, Yuchen; Tanaka, Koichi; Liu, Jason; Anders, André

    2015-03-23

    High speed imaging of high power impulse magnetron sputtering discharges has revealed that ionization is localized in moving ionization zones but localization disappears at high currents for high yield targets. This offers an opportunity to study the effect ionization zones have on ion energies. We measure that ions have generally higher energies when ionization zones are present, supporting the concept that these zones are associated with moving potential humps. We propose that the disappearance of ionization zones is caused by an increased supply of atoms from the target which cools electrons and reduces depletion of atoms to be ionized.

  20. Energy and charge transfer in ionized argon coated water clusters.

    PubMed

    Kočišek, J; Lengyel, J; Fárník, M; Slavíček, P

    2013-12-07

    We investigate the electron ionization of clusters generated in mixed Ar-water expansions. The electron energy dependent ion yields reveal the neutral cluster composition and structure: water clusters fully covered with the Ar solvation shell are formed under certain expansion conditions. The argon atoms shield the embedded (H2O)n clusters resulting in the ionization threshold above ≈15 eV for all fragments. The argon atoms also mediate more complex reactions in the clusters: e.g., the charge transfer between Ar(+) and water occurs above the threshold; at higher electron energies above ~28 eV, an excitonic transfer process between Ar(+)* and water opens leading to new products Ar(n)H(+) and (H2O)(n)H(+). On the other hand, the excitonic transfer from the neutral Ar* state at lower energies is not observed although this resonant process was demonstrated previously in a photoionization experiment. Doubly charged fragments (H2O)(n)H2(2+) and (H2O)(n)(2+) ions are observed and Intermolecular Coulomb decay (ICD) processes are invoked to explain their thresholds. The Coulomb explosion of the doubly charged cluster formed within the ICD process is prevented by the stabilization effect of the argon solvent.

  1. Energy and charge transfer in ionized argon coated water clusters

    SciTech Connect

    Kočišek, J. E-mail: michal.farnik@jh-inst.cas.cz Lengyel, J.; Fárník, M. E-mail: michal.farnik@jh-inst.cas.cz; Slavíček, P. E-mail: michal.farnik@jh-inst.cas.cz

    2013-12-07

    We investigate the electron ionization of clusters generated in mixed Ar-water expansions. The electron energy dependent ion yields reveal the neutral cluster composition and structure: water clusters fully covered with the Ar solvation shell are formed under certain expansion conditions. The argon atoms shield the embedded (H{sub 2}O){sub n} clusters resulting in the ionization threshold above ≈15 eV for all fragments. The argon atoms also mediate more complex reactions in the clusters: e.g., the charge transfer between Ar{sup +} and water occurs above the threshold; at higher electron energies above ∼28 eV, an excitonic transfer process between Ar{sup +}* and water opens leading to new products Ar{sub n}H{sup +} and (H{sub 2}O){sub n}H{sup +}. On the other hand, the excitonic transfer from the neutral Ar* state at lower energies is not observed although this resonant process was demonstrated previously in a photoionization experiment. Doubly charged fragments (H{sub 2}O){sub n}H{sub 2}{sup 2+} and (H{sub 2}O){sub n}{sup 2+} ions are observed and Intermolecular Coulomb decay (ICD) processes are invoked to explain their thresholds. The Coulomb explosion of the doubly charged cluster formed within the ICD process is prevented by the stabilization effect of the argon solvent.

  2. DNA lesion can facilitate base ionization: vertical ionization energies of aqueous 8-oxoguanine and its nucleoside and nucleotide.

    PubMed

    Palivec, Vladimír; Pluhařová, Eva; Unger, Isaak; Winter, Bernd; Jungwirth, Pavel

    2014-12-04

    8-Oxoguanine is one of the key products of indirect radiation damage to DNA by reactive oxygen species. Here, we describe ionization of this damaged nucleobase and the corresponding nucleoside and nucleotide in aqueous phase, modeled by the nonequilibrium polarizable continuum model, establishing their lowest vertical ionization energies of 6.8-7.0 eV. We thus confirm that 8-oxoguanine has even lower ionization energy than the parental guanine, which is the canonical nucleobase with the lowest ionization energy. Therefore, it can act as a trap for the cationic hole formed by ionizing radiation and thus protect DNA from further radiation damage. We also model using time-dependent density functional theory and measure by liquid jet photoelectron spectroscopy the valence photoelectron spectrum of 8-oxoguanine in water. We show that the calculated higher lying ionization states match well the experiment which, however, is not sensitive enough to capture the electron signal corresponding to the lowest ionization process due to the low solubility of 8-oxoguanine in water.

  3. 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.

  4. Adiabatic gate teleportation.

    PubMed

    Bacon, Dave; Flammia, Steven T

    2009-09-18

    The difficulty in producing precisely timed and controlled quantum gates is a significant source of error in many physical implementations of quantum computers. Here we introduce a simple universal primitive, adiabatic gate teleportation, which is robust to timing errors and many control errors and maintains a constant energy gap throughout the computation above a degenerate ground state space. This construction allows for geometric robustness based upon the control of two independent qubit interactions. Further, our piecewise adiabatic evolution easily relates to the quantum circuit model, enabling the use of standard methods from fault-tolerance theory for establishing thresholds.

  5. Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

    NASA Astrophysics Data System (ADS)

    Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

    2016-05-01

    Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms

  6. Theory of multiphoton ionization of atoms

    SciTech Connect

    Szoeke, A.

    1986-03-01

    A non-perturbative approach to the theory of multiphoton ionization is reviewed. Adiabatic Floquet theory is its first approximation. It explains qualitatively the energy and angular distribution of photoelectrons. In many-electron atoms it predicts collective and inner shell excitation. 14 refs.

  7. Numerical Investigation of the effect of adiabatic section location on thermal performance of a heat pipe network with the application in thermal energy storage systems

    NASA Astrophysics Data System (ADS)

    Mahdavi, Mahboobe; Tiari, Saeed; Qiu, Songgang

    2015-11-01

    Latent heat thermal energy storage systems benefits from high energy density and isothermal storing process. However, the low thermal conductivity of the phase change material leads to prolong the melting or solidification time. Using a passive device such as heat pipes is required to enhance the heat transfer and to improve the efficiency of the system. In the present work, the performance of a heat pipe network specifically designed for a thermal energy storage system is studied numerically. The network includes a primary heat pipe, which transfers heat received from solar receiver to the heat engine. The excess heat is simultaneously delivered to charge the phase change material via secondary heat pipes. The primary heat pipe composed of a disk shape evaporator, an adiabatic section and a disk shape condenser. The adiabatic section can be either located at the center or positioned outward to the surrounding of the container. Here, the effect of adiabatic section position on thermal performance of the system is investigated. It was concluded that displacing the adiabatic section outwards dramatically increases the average temperatures of the condensers and reduces the thermal resistance of heat pipes.

  8. Efficient near-field wireless energy transfer using adiabatic system variations

    DOEpatents

    Hamam, Rafif E.; Karalis, Aristeidis; Joannopoulos, John D.; Soljacic, Marin

    2013-01-29

    Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.

  9. Efficient near-field wireless energy transfer using adiabatic system variations

    DOEpatents

    Hamam, Rafif E; Karalis, Aristeidis; Joannopoulos, John D; Soljacic, Marin

    2014-09-16

    Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.

  10. Extreme ultraviolet ionization of pure He nanodroplets: Mass-correlated photoelectron imaging, Penning ionization, and electron energy-loss spectra

    SciTech Connect

    Buchta, D.; Stienkemeier, F.; Mudrich, M.; Krishnan, S. R.; Moshammer, R.; Brauer, N. B.; Drabbels, M.; O’Keeffe, P.; Coreno, M.; Devetta, M.; Di Fraia, M.; Callegari, C.; Richter, R.; Prince, K. C.; Ullrich, J.

    2013-08-28

    The ionization dynamics of pure He nanodroplets irradiated by Extreme ultraviolet radiation is studied using Velocity-Map Imaging PhotoElectron-PhotoIon COincidence spectroscopy. We present photoelectron energy spectra and angular distributions measured in coincidence with the most abundant ions He{sup +}, He{sub 2}{sup +}, and He{sub 3}{sup +}. Surprisingly, below the autoionization threshold of He droplets, we find indications for multiple excitation and subsequent ionization of the droplets by a Penning-like process. At high photon energies we observe inelastic collisions of photoelectrons with the surrounding He atoms in the droplets.

  11. A discharge flow-photoionization mass spectrometric study of the FO(X 2 Pi i) radical. Photoionization efficiency spectrum and ionization energy

    NASA Technical Reports Server (NTRS)

    Zhang, Zhengyu; Kuo, Szu-Cherng; Klemm, R. Bruce; Monks, Paul S.; Stief, Louis J.

    1994-01-01

    Photoionization efficiency spectra of FO were measured over the wavelength range 80.0-100.0 nm and in the ionization threshold region, 94.0-100.0 nm, using a discharge flow-photoionization mass spectrometer apparatus coupled to a synchrotron radiation source. FO was generated by the reaction of F2P atoms with NO3 and via a F2O2 discharge. A value of 12.78 +/- 0.03 eV was obtained for the adiabatic ionization energy of FO from photoion thresholds which corresponds to FO(+)(X 3 Sigma -) from FO(X 2 Pi i). These results, which are the first to be obtained by direct Photo-ionization mass spectrometry (PIMS) measurements, corroborate those of a photoelectron spectroscopy (PES) study; however, the ionization energy determined here is free from interferences due to other species which complicated the PES measurement. A value of 109.5 +/- 8.0 kJ/mol for Delta f H 0 298(FO) is computed from the present value of IE(FO) and a previous appearance energy measurement, and a value for the proton affinity of FO is calculated to be 511.5 +/- 10.0 kJ/mol.

  12. The /A 1 Sigma +/ - /X 1 Sigma +/ system of the isotopic lithium hydrides - The molecular constants, potential energy curves, and their adiabatic corrections

    NASA Technical Reports Server (NTRS)

    Vidal, C. R.; Stwalley, W. C.

    1982-01-01

    The molecular constants and their adiabatic corrections have been determined for the (A 1 Sigma +) - (X 1 Sigma +) system of the isotopic lithium hydrides: (Li-6)H, (Li-7)H, (Li-6)D, and (Li-7)D. Using a fully quantum mechanical variational method, the potential energy curves (IPA potentials) are determined. Extending the variational method, we have obtained for the first time adiabatic corrections of potential energy curves from isotopic spectroscopic data. A significant difference between the potential energy curves of the lithium hydrides and the lithium deuterides has been observed. When Li-6 was replaced by Li-7, a significant difference was only observed for the (A 1 Sigma +) state, but not for the (X 1 Sigma +) state.

  13. Calculation of reaction energies and adiabatic temperatures for waste tank reactions

    SciTech Connect

    Burger, L.L.

    1995-10-01

    Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in Hanford Site underground waste storage tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. The chemical hazards are a function of several interrelated factors, including the amount of energy (heat) produced, how fast it is produced, and the thermal absorption and heat transfer properties of the system. The reaction path(s) will determine the amount of energy produced and kinetics will determine the rate that it is produced. The tanks also contain many inorganic compounds inert to oxidation. These compounds act as diluents and can inhibit exothermic reactions because of their heat capacity and thus, in contrast to the oxidizable compounds, provide mitigation of hazardous reactions. In this report the energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction-mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature; the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature which may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated. Reactions taking different paths, forming different products such as N{sub 2}O in place of N{sub 2} are also considered, as are reactions where an excess of caustic is present. Oxidants other than nitrate and nitrite are considered briefly.

  14. Calculation of reaction energies and adiabatic temperatures for waste tank reactions

    SciTech Connect

    Burger, L.L.

    1993-03-01

    Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in underground Hanford waste tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. Several may be in concentrations and quantities great enough to be considered a hazard in that they could undergo rapid and energetic chemical reactions with nitrate and nitrite salts that are present. The tanks also contain many inorganic compounds inert to oxidation. In this report the computed energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature, and the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature that may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated.

  15. Topology of the Adiabatic Potential Energy Surfaces for theResonance States of the Water Anion

    SciTech Connect

    Haxton, Daniel J.; Rescigno, Thomas N.; McCurdy, C. William

    2005-04-15

    The potential energy surfaces corresponding to the long-lived fixed-nuclei electron scattering resonances of H{sub 2}O relevant to the dissociative electron attachment process are examined using a combination of ab initio scattering and bound-state calculations. These surfaces have a rich topology, characterized by three main features: a conical intersection between the {sup 2}A{sub 1} and {sup 2}B{sub 2} Feshbach resonance states; charge-transfer behavior in the OH ({sup 2}{Pi}) + H{sup -} asymptote of the {sup 2}B{sub 1} and {sup 2}A{sub 1} resonances; and an inherent double-valuedness of the surface for the {sup 2}B{sub 2} state the C{sub 2v} geometry, arising from a branch-point degeneracy with a {sup 2}B{sub 2} shape resonance. In total, eight individual seams of degeneracy among these resonances are located.

  16. Reverse Energy Cascade in Turbulent Weakly Ionized Plasmas

    NASA Technical Reports Server (NTRS)

    Williams, Kyron; Appartaim, R.; Belay, K.; Johnson, J. A., III

    1998-01-01

    For systems far from equilibrium, the neglect of a role for viscous effects in turbulence may be generally inappropriate when the relaxation time for the molecular process approaches the local flow time (Orou et al. (1996)). Furthermore, for stationary collisional plasmas, the conventional Reynolds number is irrelevant under circumstances where the standard features of turbulence in ordinary gases are observed in the plasma (Johnson et al. (1987)). The current theoretical understanding of these turbulent phenomenon is particularly inadequate for turbulence associated with ionizing shock waves; generally speaking, thermodynamic, acoustic and pressure fluctuations are all seen as amplified across the shock wave followed by a dramatic decay (relaminarization) usually attributed to a lack of importance of viscosity in the turbulent regions. This decay would be accelerated when the flow speed is also reduced due to the importance usually given to the conventional Reynolds number (which is directly proportional to velocity) as a quality of turbulence index. However, evidence supporting this consensus is lacking. By contrast, recent evidence of vanishing triple correlations form De Silva et al. (1996) provides strong support for early theoretical speculation of inherently molecular effects in macroscopic turbulence in Tsuge (1974). This specifically suggests that the role of compressive effects ordinarily associated with the shock wave could be significantly muted by the existence of a strongly turbulent local environment. There is also more recent theoretical speculation (Frisch et al. (1984)) of an inherently and previously unsuspected non-dissipative nature to turbulence, with energy conservation being nurtured by reverse energy cascades in the turbulent fluctuation spectra. Furthermore, the role which might be played by fluctuations on quantum mechanical phenomena and variations in molecular parameters is completely unknown, especially of the sort which might be found

  17. Modeling heavy ion ionization energy loss at low and intermediate energies

    SciTech Connect

    Rakhno, I.L.; /Fermilab

    2009-11-01

    The needs of contemporary accelerator and space projects led to significant efforts made to include description of heavy ion interactions with matter in general-purpose Monte Carlo codes. This paper deals with an updated model of heavy ion ionization energy loss developed previously for the MARS code. The model agrees well with experimental data for various projectiles and targets including super-heavy ions in low-Z media.

  18. Charge transfer and ionization in collisions of Si{sup 3+} with H from low to high energy

    SciTech Connect

    Wang, J. G.; He, B.; Ning, Y.; Liu, C. L.; Yan, J.; Stancil, P. C.; Schultz, D. R.

    2006-11-15

    Charge transfer processes due to collisions of ground state Si{sup 3+}(3s {sup 1}S) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) and classical-trajectory Monte Carlo (CTMC) methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained from Herrero et al. [J. Phys. B 29, 5583 (1996)] which were calculated with a full configuration-interaction method. Total and state-selective single-electron capture cross sections are obtained for collision energies from 0.01 eV/u to 1 MeV/u. Total and state-selective rate coefficients are also presented for temperatures from 2x10{sup 3} K to 10{sup 7} K. Comparison with existing data reveals that the total CTMC cross sections are in good agreement with the experimental measurements at the higher considered energies and that previous Landau-Zener calculations underestimate the total rate coefficients by a factor of up to two. The CTMC calculations of target ionization are presented for high energies.

  19. Semiconductor adiabatic qubits

    DOEpatents

    Carroll, Malcolm S.; Witzel, Wayne; Jacobson, Noah Tobias; Ganti, Anand; Landahl, Andrew J.; Lilly, Michael; Nguyen, Khoi Thi; Bishop, Nathaniel; Carr, Stephen M.; Bussmann, Ezra; Nielsen, Erik; Levy, James Ewers; Blume-Kohout, Robin J.; Rahman, Rajib

    2016-12-27

    A quantum computing device that includes a plurality of semiconductor adiabatic qubits is described herein. The qubits are programmed with local biases and coupling terms between qubits that represent a problem of interest. The qubits are initialized by way of a tuneable parameter, a local tunnel coupling within each qubit, such that the qubits remain in a ground energy state, and that initial state is represented by the qubits being in a superposition of |0> and |1> states. The parameter is altered over time adiabatically or such that relaxation mechanisms maintain a large fraction of ground state occupation through decreasing the tunnel coupling barrier within each qubit with the appropriate schedule. The final state when tunnel coupling is effectively zero represents the solution state to the problem represented in the |0> and |1> basis, which can be accurately read at each qubit location.

  20. Decomposition reaction of the veterinary antibiotic ciprofloxacin using electron ionizing energy.

    PubMed

    Cho, Jae Young; Chung, Byung Yeoup; Lee, Kyeong-Bo; Lee, Geon-Hwi; Hwang, Seon Ah

    2014-12-01

    The application of electron ionizing energy for degrading veterinary antibiotic ciprofloxacin (CFX) in aqueous solution was elucidated. The degradation efficiency of CFX after irradiation with electron ionizing energy was 38% at 1 kGy, 80% at 5kGy, and 97% at 10 kGy. Total organic carbon of CFX in aqueous solution after irradiation with electron ionizing energy decreased 2% at 1 kGy, 18% at 5 kGy, and 53% at 10 kGy. The CFX degradation products after irradiation with electron ionizing energy were CFX1 ([M+H] m/z 330), CFX2 ([M+H] m/z 314), and CFX3 ([M+H] m/z 263). CFX1 had an F atom substituted with OH and CFX2 was expected to originate from CFX via loss of F or H2O. CFX3 was expected to originate from CFX via loss of the piperazynilic ring. Among the several radicals, hydrate electron (eaq(-)) is expected to play an important role in degradation of veterinary antibiotic during irradiation with electron ionizing energy. The toxicity of the degraded products formed during irradiation with electron ionizing energy was evaluated using microbes such as Escherichia coli, Pseudomonas putida, and Bacillus subtilis, and the results revealed that the toxicity decreased with irradiation. These results demonstrate that irradiation technology using electron ionizing energy is an effective was to remove veterinary antibiotics from an aquatic ecosystem.

  1. Ab initio study of thiol aqueous phase ionization energies. Methyl mercaptan and cysteamine

    SciTech Connect

    Colson, A.O.; Sevilla, M.D. )

    1994-10-13

    The ionization energies of two thiol model compounds (methyl mercaptan and cysteamine) are calculated at the ROHF/6-31G* level to aid our understanding of the mechanisms involved in DNA radioprotection. Methyl mercaptan, the thiolate anion, and its trihydrated form are fully geometry optimized. The resulting gas-phase Koopmans ionization energies are 9.68, 1.67, and 3.63 eV, respectively. The ionization energy for the solvated methylthiolate anion, CH[sub 3]S[sup [minus

  2. One-photon mass-analyzed threshold ionization (MATI) spectroscopy of pyridine: Determination of accurate ionization energy and cationic structure

    NASA Astrophysics Data System (ADS)

    Lee, Yu Ran; Kang, Do Won; Kim, Hong Lae; Kwon, Chan Ho

    2014-11-01

    Ionization energies and cationic structures of pyridine were intensively investigated utilizing one-photon mass-analyzed threshold ionization (MATI) spectroscopy with vacuum ultraviolet radiation generated by four-wave difference frequency mixing in Kr. The present one-photon high-resolution MATI spectrum of pyridine demonstrated a much finer and richer vibrational structure than that of the previously reported two-photon MATI spectrum. From the MATI spectrum and photoionization efficiency curve, the accurate ionization energy of the ionic ground state of pyridine was confidently determined to be 73 570 ± 6 cm-1 (9.1215 ± 0.0007 eV). The observed spectrum was almost completely assigned by utilizing Franck-Condon factors and vibrational frequencies calculated through adjustments of the geometrical parameters of cationic pyridine at the B3LYP/cc-pVTZ level. A unique feature unveiled through rigorous analysis was the prominent progression of the 10 vibrational mode, which corresponds to in-plane ring bending, and the combination of other totally symmetric fundamentals with the ring bending overtones, which contribute to the geometrical change upon ionization. Notably, the remaining peaks originate from the upper electronic state (2A2), as predicted by high-resolution photoelectron spectroscopy studies and symmetry-adapted cluster configuration interaction calculations. Based on the quantitatively good agreement between the experimental and calculated results, it was concluded that upon ionization the pyridine cation in the ground electronic state should have a planar structure of C2v symmetry through the C-N axis.

  3. One-photon mass-analyzed threshold ionization (MATI) spectroscopy of pyridine: Determination of accurate ionization energy and cationic structure

    SciTech Connect

    Lee, Yu Ran; Kang, Do Won; Kim, Hong Lae E-mail: hlkim@kangwon.ac.kr; Kwon, Chan Ho E-mail: hlkim@kangwon.ac.kr

    2014-11-07

    Ionization energies and cationic structures of pyridine were intensively investigated utilizing one-photon mass-analyzed threshold ionization (MATI) spectroscopy with vacuum ultraviolet radiation generated by four-wave difference frequency mixing in Kr. The present one-photon high-resolution MATI spectrum of pyridine demonstrated a much finer and richer vibrational structure than that of the previously reported two-photon MATI spectrum. From the MATI spectrum and photoionization efficiency curve, the accurate ionization energy of the ionic ground state of pyridine was confidently determined to be 73 570 ± 6 cm{sup −1} (9.1215 ± 0.0007 eV). The observed spectrum was almost completely assigned by utilizing Franck-Condon factors and vibrational frequencies calculated through adjustments of the geometrical parameters of cationic pyridine at the B3LYP/cc-pVTZ level. A unique feature unveiled through rigorous analysis was the prominent progression of the 10 vibrational mode, which corresponds to in-plane ring bending, and the combination of other totally symmetric fundamentals with the ring bending overtones, which contribute to the geometrical change upon ionization. Notably, the remaining peaks originate from the upper electronic state ({sup 2}A{sub 2}), as predicted by high-resolution photoelectron spectroscopy studies and symmetry-adapted cluster configuration interaction calculations. Based on the quantitatively good agreement between the experimental and calculated results, it was concluded that upon ionization the pyridine cation in the ground electronic state should have a planar structure of C{sub 2v} symmetry through the C-N axis.

  4. Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces

    SciTech Connect

    White, Alexander James; Tretiak, Sergei; Mozyrsky, Dima V.

    2016-04-25

    Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as efficient as the commonly used mean field Ehrenfest or ad hoc surface hopping methods and properly accounts for interference and decoherence effects. This novel method is an extension of Heller's thawed Gaussian wave-packet dynamics that includes coupling between potential energy surfaces. By studying several standard test problems we demonstrate that the accuracy of the method can be systematically improved while maintaining high efficiency. The method is suitable for investigating the role of quantum coherence in the non-adiabatic dynamics of many-atom molecules.

  5. Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces

    DOE PAGES

    White, Alexander James; Tretiak, Sergei; Mozyrsky, Dima V.

    2016-04-25

    Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as efficient as the commonly used mean field Ehrenfest or ad hoc surface hopping methods and properly accounts for interference and decoherence effects. This novel method is an extension of Heller's thawed Gaussian wave-packet dynamics that includes coupling between potential energy surfaces. By studying several standard test problems we demonstrate that the accuracy of the method can be systematically improved while maintaining high efficiency. The method is suitablemore » for investigating the role of quantum coherence in the non-adiabatic dynamics of many-atom molecules.« less

  6. Electron-nuclear energy sharing in above-threshold multiphoton dissociative ionization of H2.

    PubMed

    Wu, J; Kunitski, M; Pitzer, M; Trinter, F; Schmidt, L Ph H; Jahnke, T; Magrakvelidze, M; Madsen, C B; Madsen, L B; Thumm, U; Dörner, R

    2013-07-12

    We report experimental observation of the energy sharing between electron and nuclei in above-threshold multiphoton dissociative ionization of H2 by strong laser fields. The absorbed photon energy is shared between the ejected electron and nuclei in a correlated fashion, resulting in multiple diagonal lines in their joint energy spectrum governed by the energy conservation of all fragment particles.

  7. Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH(+) system.

    PubMed

    Liang, Guiying; Liu, Xiaoting; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing

    2016-03-05

    A high-level ab initio calculation on the ZnH(+) cation has been carried out with the multi-reference configuration interaction method plus Davison correction (MRCI+Q). The scalar relativistic effect is included by using the Douglas-Kroll-Hess (DKH) method. The calculated potential energy curves (PECs) of the 7 Λ-S states are associated with the dissociation limits of Zn(+)((2)Sg)+H((2)Sg), Zn((1)Sg)+H(+)((1)Sg), and Zn(+)((2)Pu)+H((2)Sg), respectively (The Λ-S state is labeled as (2S+1)Λ, in which Λ is the quantum number for the projection along the internuclear axis of the total electronic orbital angular momentum and S is the total electron spin). The spectroscopic constants of the bound states are determined and in good agreement with the available theoretical and experimental results. The permanent dipole moments (PDMs) of Λ-S states and the spin-orbit (SO) matrix elements between Λ-S states are also computed. The results show that the abrupt changes of the PDMs and SO matrix elements come into being for the reason of the avoided crossing between the states with the same symmetry. In addition, the non-adiabatic couplings matrix elements between Λ-S states are also evaluated. Finally, the spin-orbit couplings (SOCs) for the low-lying states are considered with Breit-Pauli operator. The SOC effect makes the 7 Λ-S states of the ZnH(+) cation split into 12 Ω states (Ω=Λ+Sz, in which Sz is projection of the total electron spin S along the internuclear Z-axis). For the (3)0(+) state, the two energy minima exhibit in the potential, which could be attributed to the formation of the new avoided crossing point. The transition dipole moments (TDMs), Franck-Condon factors, and the radiative lifetimes of the selected transitions (2)0(+)-X0(+), (3)0(+)-X0(+), (2)1-X0(+) and (3)1-X0(+) have been reported.

  8. Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH+ system

    NASA Astrophysics Data System (ADS)

    Liang, Guiying; Liu, Xiaoting; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing

    2016-03-01

    A high-level ab initio calculation on the ZnH+ cation has been carried out with the multi-reference configuration interaction method plus Davison correction (MRCI + Q). The scalar relativistic effect is included by using the Douglas-Kroll-Hess (DKH) method. The calculated potential energy curves (PECs) of the 7 Λ-S states are associated with the dissociation limits of Zn+(2Sg) + H(2Sg), Zn(1Sg) + H+(1Sg), and Zn+(2Pu) + H(2Sg), respectively (The Λ-S state is labeled as 2S + 1Λ, in which Λ is the quantum number for the projection along the internuclear axis of the total electronic orbital angular momentum and S is the total electron spin). The spectroscopic constants of the bound states are determined and in good agreement with the available theoretical and experimental results. The permanent dipole moments (PDMs) of Λ-S states and the spin-orbit (SO) matrix elements between Λ-S states are also computed. The results show that the abrupt changes of the PDMs and SO matrix elements come into being for the reason of the avoided crossing between the states with the same symmetry. In addition, the non-adiabatic couplings matrix elements between Λ-S states are also evaluated. Finally, the spin-orbit couplings (SOCs) for the low-lying states are considered with Breit-Pauli operator. The SOC effect makes the 7 Λ-S states of the ZnH+ cation split into 12 Ω states (Ω = Λ + Sz, in which Sz is projection of the total electron spin S along the internuclear Z-axis). For the (3)0+ state, the two energy minima exhibit in the potential, which could be attributed to the formation of the new avoided crossing point. The transition dipole moments (TDMs), Franck-Condon factors, and the radiative lifetimes of the selected transitions (2)0+-X0+, (3)0+-X0+, (2)1-X0+ and (3)1-X0+ have been reported.

  9. The IMOMO and IMONM methods for excited states. A study of the adiabatic S 0 → T 1,2 excitation energies of cyclic alkenes and enones

    NASA Astrophysics Data System (ADS)

    Froese, Robert D. J.; Morokuma, Keiji

    1996-12-01

    The recently proposed integrated MO + MO (IMOMO) and MO + MM (IMOMM) methods have been applied to excited states of large molecules, i.e., the adiabatic triplet excitation energies of cyclic alkenes and enones. The IMOMO methods with G2MS as High level and HF or MP2 as Low level agree well with pure MO benchmarks and experiments. The substituent shifts have been discussed in the IMOMO analysis. The geometries of a testosterone derivative with more than 50 atoms were optimized for the lower triplet excited states with the IMOMM(HF:MM3) method and their energies were calculated using IMOMO and IMOMM methods.

  10. Mass analyzed threshold ionization spectroscopy of deuterium substituted N-methylaniline and N-ethylaniline cations: isotope effect on transition energy and large amplitude vibrations

    NASA Astrophysics Data System (ADS)

    Lin, Jieli; Lin, Jung Lee; Tzeng, Wen Bih

    2003-12-01

    We have recorded the resonant two-photon ionization (R2PI) and mass analyzed threshold ionization (MATI) spectra of deuterium substituted N-methylaniline (NMA-d1) and N-ethylaniline (NEA-d1) to investigate the influence of the N-deuteration on the transition energy and the large amplitude alkyl vibration. The origin of the S 1←S 0 electronic transition (EE) and the adiabatic ionization energy (IE) of NMA-d1 are determined to be 33,294 ± 1 and 59,801 ± 5 cm -1, whereas those of NEA-d1 are 33,301 ± 1 and 59,185 ± 5 cm -1, respectively. Comparing these data with those of NMA and NEA suggests that N-deuteration give rise to a blue shift of 2-4 cm -1 in the EE and a red shift of 19-21 cm -1 in the IE. These isotope shifts are little affected by the length of the alkyl group attached to the nitrogen atom. The present results also show that the N-deuteration influences more on the large amplitude motions of the CH 3 torsion, the C 2H 5 bending, and the N-inversion than the localized benzene ring vibrations.

  11. Generalized average local ionization energy and its representations in terms of Dyson and energy orbitals.

    PubMed

    Kohut, Sviataslau V; Cuevas-Saavedra, Rogelio; Staroverov, Viktor N

    2016-08-21

    Ryabinkin and Staroverov [J. Chem. Phys. 141, 084107 (2014)] extended the concept of average local ionization energy (ALIE) to correlated wavefunctions by defining the generalized ALIE as Ī(r)=-∑jλj|fj(r)|(2)/ρ(r), where λj are the eigenvalues of the generalized Fock operator and fj(r) are the corresponding eigenfunctions (energy orbitals). Here we show that one can equivalently express the generalized ALIE as Ī(r)=∑kIk|dk(r)|(2)/ρ(r), where Ik are single-electron removal energies and dk(r) are the corresponding Dyson orbitals. The two expressions for Ī(r) emphasize different physical interpretations of this quantity; their equivalence enables one to calculate the ALIE at any level of ab initio theory without generating the computationally expensive Dyson orbitals.

  12. Nanocluster ionization energies and work function of aluminum, and their temperature dependence

    SciTech Connect

    Halder, Avik; Kresin, Vitaly V.

    2015-10-28

    Ionization threshold energies of Al{sub n} (n = 32-95) nanoclusters are determined by laser ionization of free neutral metal clusters thermalized to several temperatures in the range from 65 K to 230 K. The photoion yield curves of cold clusters follow a quadratic energy dependence above threshold, in agreement with the Fowler law of surface photoemission. Accurate data collection and analysis procedures make it possible to resolve very small (few parts in a thousand) temperature-induced shifts in the ionization energies. Extrapolation of the data to the bulk limit enables a determination of the thermal shift of the polycrystalline metal work function, found to be in excellent agreement with theoretical prediction based on the influence of thermal expansion. Small clusters display somewhat larger thermal shifts, reflecting their greater susceptibility to thermal expansion. Ionization studies of free size-resolved nanoclusters facilitate understanding of the interplay of surface, electronic, and lattice properties under contamination-free conditions.

  13. Photon Energy Deposition in Strong-Field Single Ionization of Multielectron Molecules.

    PubMed

    Zhang, Wenbin; Li, Zhichao; Lu, Peifen; Gong, Xiaochun; Song, Qiying; Ji, Qinying; Lin, Kang; Ma, Junyang; He, Feng; Zeng, Heping; Wu, Jian

    2016-09-02

    Molecules exposed to strong laser fields may coherently absorb multiple photons and deposit the energy into electrons and nuclei, triggering the succeeding dynamics as the primary stage of the light-molecule interaction. We experimentally explore the electron-nuclear sharing of the absorbed photon energy in above-threshold multiphoton single ionization of multielectron molecules. Using CO as a prototype, vibrational and orbital resolved electron-nuclear sharing of the photon energy is observed. Different from the simplest one- or two-electron systems, the participation of the multiple orbitals and the coupling of various electronic states in the strong-field ionization and dissociation processes alter the photon energy deposition dynamics of the multielectron molecule. The population of numerous vibrational states of the molecular cation as the energy reservoir in the ionization process plays an important role in photon energy sharing between the emitted electron and the nuclear fragments.

  14. Ionization energies of aqueous nucleic acids: photoelectron spectroscopy of pyrimidine nucleosides and ab initio calculations.

    PubMed

    Slavícek, Petr; Winter, Bernd; Faubel, Manfred; Bradforth, Stephen E; Jungwirth, Pavel

    2009-05-13

    Vertical ionization energies of the nucleosides cytidine and deoxythymidine in water, the lowest ones amounting in both cases to 8.3 eV, are obtained from photoelectron spectroscopy measurements in aqueous microjets. Ab initio calculations employing a nonequilibrium polarizable continuum model quantitatively reproduce the experimental spectra and provide molecular interpretation of the individual peaks of the photoelectron spectrum, showing also that lowest ionization originates from the base. Comparison of calculated vertical ionization potentials of pyrimidine bases, nucleosides, and nucleotides in water and in the gas phase underlines the dramatic effect of bulk hydration on the electronic structure. In the gas phase, the presence of sugar and, in particular, of phosphate has a strong effect on the energetics of ionization of the base. Upon bulk hydration, the ionization potential of the base in contrast becomes rather insensitive to the presence of the sugar and phosphate, which indicates a remarkable screening ability of the aqueous solvent. Accurate aqueous-phase vertical ionization potentials provide a significant improvement to the corrected gas-phase values used in the literature and represent important information in assessing the threshold energies for photooxidation and oxidation free energies of solvent-exposed DNA components. Likewise, such energetic data should allow improved assessment of delocalization and charge-hopping mechanisms in DNA ionized by radiation.

  15. A fast parallel code for calculating energies and oscillator strengths of many-electron atoms at neutron star magnetic field strengths in adiabatic approximation

    NASA Astrophysics Data System (ADS)

    Engel, D.; Klews, M.; Wunner, G.

    2009-02-01

    We have developed a new method for the fast computation of wavelengths and oscillator strengths for medium-Z atoms and ions, up to iron, at neutron star magnetic field strengths. The method is a parallelized Hartree-Fock approach in adiabatic approximation based on finite-element and B-spline techniques. It turns out that typically 15-20 finite elements are sufficient to calculate energies to within a relative accuracy of 10-5 in 4 or 5 iteration steps using B-splines of 6th order, with parallelization speed-ups of 20 on a 26-processor machine. Results have been obtained for the energies of the ground states and excited levels and for the transition strengths of astrophysically relevant atoms and ions in the range Z=2…26 in different ionization stages. Catalogue identifier: AECC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3845 No. of bytes in distributed program, including test data, etc.: 27 989 Distribution format: tar.gz Programming language: MPI/Fortran 95 and Python Computer: Cluster of 1-26 HP Compaq dc5750 Operating system: Fedora 7 Has the code been vectorised or parallelized?: Yes RAM: 1 GByte Classification: 2.1 External routines: MPI/GFortran, LAPACK, PyLab/Matplotlib Nature of problem: Calculations of synthetic spectra [1] of strongly magnetized neutron stars are bedevilled by the lack of data for atoms in intense magnetic fields. While the behaviour of hydrogen and helium has been investigated in detail (see, e.g., [2]), complete and reliable data for heavier elements, in particular iron, are still missing. Since neutron stars are formed by the collapse of the iron cores of massive stars, it may be assumed that their atmospheres contain an iron plasma. Our objective is to fill the gap

  16. Treatment of Electronic Energy Level Transition and Ionization Following the Particle-Based Chemistry Model

    NASA Technical Reports Server (NTRS)

    Liechty, Derek S.; Lewis, Mark

    2010-01-01

    A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.

  17. Determination of Energy-Transfer Distributions in Ionizing Ion-Molecule Collisions.

    PubMed

    Maclot, S; Delaunay, R; Piekarski, D G; Domaracka, A; Huber, B A; Adoui, L; Martín, F; Alcamí, M; Avaldi, L; Bolognesi, P; Díaz-Tendero, S; Rousseau, P

    2016-08-12

    The ionization and fragmentation of the nucleoside thymidine in the gas phase has been investigated by combining ion collision with state-selected photoionization experiments and quantum chemistry calculations. The comparison between the mass spectra measured in both types of experiments allows us to accurately determine the distribution of the energy deposited in the ionized molecule as a result of the collision. The relation of two experimental techniques and theory shows a strong correlation between the excited states of the ionized molecule with the computed dissociation pathways, as well as with charge localization or delocalization.

  18. Modeling ionization and recombination from low energy nuclear recoils in liquid argon

    SciTech Connect

    Foxe, Michael P.; Hagmann, Chris; Jovanovic, Igor; Bernstein, A.; Joshi, T.; Kazkaz, K.; Mozin, Vladimir V.; Pereverzev, S. V.; Sangiorgio, Samuele; Sorensen, Peter F.

    2015-09-01

    Coherent neutrino-nucleus scattering (CNNS) is an as-yet undetected, flavor-independent neutrino interaction predicted by the Standard Model. CNNS is a flavor-blind interaction, which offers potential benefits for its use in nonproliferation (nuclear reactor monitoring) and astrophysics (supernova and solar neutrinos) applications. One challenge with detecting CNNS is the low energy deposition associated with a typical CNNS nuclear recoil. In addition, nuclear recoils are predicted to result in lower ionization yields than those produced by electron recoils of the same energy. This ratio of nuclear- and electron-induced ionization, known as the nuclear quenching factor, is unknown at energies typical for CNNS interactions in liquid xenon (LXe) and liquid argon (LAr), detector media being considered for CNNS detection. While there have been recent measurements [1] of the ionization yield from nuclear recoils in LAr, there is no universal model for nuclear quenching and ionization yield. For this reason, a Monte Carlo simulation has been developed to predict the ionization yield at sub-10 keV energies. The local ionization yield of a recoiling atom in the medium is calculated first. The ejected electrons are subsequently tracked in the electric field resulting from both the local electric charges and the externally applied drift field. The dependence of the ionization yield on the drift electric field is obtained by combining the calculated ionization yield for the initial collision cascade with the electron escape probability. An updated estimate of the CNNS signal expected in a LAr detector operated near a nuclear power reactor is presented.

  19. Ionization damage in NPN transistors caused by lower energy electrons

    NASA Astrophysics Data System (ADS)

    Li, Xingji; Xiao, Jingdong; Liu, Chaoming; Zhao, Zhiming; Geng, Hongbin; Lan, Mujie; Yang, Dezhuang; He, Shiyu

    2010-09-01

    Electrical degradation of two type NPN bipolar junction transistors (BJTs) with different emitter sizes was examined under exposures of 70 and 110 keV electrons. Base and collector currents as a function of base-emitter voltage were in-situ measured during exposure. Experimental results show that both the 70 and 110 keV electrons produce an evident ionization damage to the NPN BJTs. With increasing fluence, collector currents of the NPN BJTs hardly change in the whole range of base-emitter voltage from 0 to 1.2 V, while base currents increase in a gradually mitigative trend. Base currents vary more at lower base-emitter voltages than at higher ones for a given fluence. The change in the reciprocal of current gain at a fixed base-emitter voltage of 0.65 V increases non-linearly at lower fluences and tends to be gradually saturated at higher fluences. Sensitivity to ionization damage increases for BJTs with an emitter having a larger perimeter-to-area ratio.

  20. Monte Carlo calculation of energy deposition in ionization chambers for tritium measurements

    NASA Astrophysics Data System (ADS)

    Zhilin, Chen; Shuming, Peng; Dan, Meng; Yuehong, He; Heyi, Wang

    2014-10-01

    Energy deposition in ionization chambers for tritium measurements has been theoretically studied using Monte Carlo code MCNP 5. The influence of many factors, including carrier gas, chamber size, wall materials and gas pressure, has been evaluated in the simulations. It is found that β rays emitted by tritium deposit much more energy into chambers flowing through with argon than with deuterium in them, as much as 2.7 times higher at pressure 100 Pa. As chamber size gets smaller, energy deposition decreases sharply. For an ionization chamber of 1 mL, β rays deposit less than 1% of their energy at pressure 100 Pa and only 84% even if gas pressure is as high as 100 kPa. It also indicates that gold plated ionization chamber results in the highest deposition ratio while aluminum one leads to the lowest. In addition, simulations were validated by comparison with experimental data. Results show that simulations agree well with experimental data.

  1. Analytical model of ionization and energy deposition by proton beams in subcellular compartments

    NASA Astrophysics Data System (ADS)

    de Vera, Pablo; Surdutovich, Eugene; Abril, Isabel; Garcia-Molina, Rafael; Solov'yov, Andrey V.

    2014-04-01

    We present an analytical model to evaluate in a fast, simple and effective manner the energy delivered by proton beams moving through a cell model made of nucleus and cytoplasm, taking into account the energy carried by the secondary electrons generated along the proton tracks. The electronic excitation spectra of these subcellular compartments have been modelled by means of an empirical parameterization of their dielectric properties. The energy loss rate and target ionization probability induced by swift protons are evaluated by means of the dielectric formalism. With the present model we have quantified the energy delivered, the specific energy, and the number of ionizations produced per incoming ion in a typical human cell by a typical hadrontherapy proton beam having energies usually reached around the Bragg peak (below 20 MeV). We find that the specific energy per incoming ion delivered in the nucleus and in the cytoplasm are rather similar for all the proton energy range analyzed.

  2. Optimizing Adiabaticity in NMR

    NASA Astrophysics Data System (ADS)

    Vandermause, Jonathan; Ramanathan, Chandrasekhar

    We demonstrate the utility of Berry's superadiabatic formalism for numerically finding control sequences that implement quasi-adiabatic unitary transformations. Using an iterative interaction picture, we design a shortcut to adiabaticity that reduces the time required to perform an adiabatic inversion pulse in liquid state NMR. We also show that it is possible to extend our scheme to two or more qubits to find adiabatic quantum transformations that are allowed by the control algebra, and demonstrate a two-qubit entangling operation in liquid state NMR. We examine the pulse lengths at which the fidelity of these adiabatic transitions break down and compare with the quantum speed limit.

  3. Ionization energies of the C60 fullerene and its hydrogenated derivatives C60H18 and C60H36 determined by electron ionization

    NASA Astrophysics Data System (ADS)

    Pogulay, Andrey V.; Abzalimov, Rinat R.; Nasibullaev, Shamil'k.; Lobach, Anatoly S.; Drewello, Thomas; Vasil'Ev, Yury V.

    2004-04-01

    Modification of a method for processing positive ion ionization efficiency curves of polyatomic molecules, as developed earlier by Märk and coworkers, has been described. Based on the method, the first, second, and third ionization energies of C60 have been re-examined and found to be in excellent agreement with the most reliable literature data. The ionization energies for C60H18 and C60H36 have been measured for the first time and were established as 7.3+/-0.3 eV and 7.01+/-0.25 eV, respectively. Although the appearance energy of C60H362+ (18.7+/-0.2 eV) has been determined to be lower than that of C602+ (18.98+/-0.35 eV), the reverse scenario is true for the second ionization energies of C60H36 and C60.

  4. Multiphoton laser ionization for energy conversion in barium vapor

    NASA Astrophysics Data System (ADS)

    Makdisi, Y.; Kokaj, J.; Afrousheh, K.; Mathew, J.; Nair, R.; Pichler, G.

    2013-03-01

    We have studied the ion detection of barium atoms in special heated ovens with a tungsten rod in the middle of the stainless steel tube. The tungsten rod was heated indirectly by the oven body heaters. A bias voltage between the cell body and the tungsten rod of 9 V was used to collect electrons, after the barium ions had been created. However, we could collect the electrons even without the bias voltage, although with ten times less efficiency. We studied the conditions for the successful bias-less thermionic signal detection using excimer/dye laser two-photon excitation of Rydberg states below and above the first ionization limit (two-photon wavelength at 475.79 nm). We employed a hot-pipe oven and heat-pipe oven (with inserted mesh) in order to generate different barium vapor distributions inside the oven. The thermionic signal increased by a factor of two under heat-pipe oven conditions.

  5. HEATING OF THE WARM IONIZED MEDIUM BY LOW-ENERGY COSMIC RAYS

    SciTech Connect

    Walker, Mark A.

    2016-02-10

    In light of evidence for a high ionization rate due to low-energy cosmic rays (LECR) in diffuse molecular gas in the solar neighborhood, we evaluate their heat input to the warm ionized medium (WIM). LECR are much more effective at heating plasma than they are at heating neutrals. We show that the upper end of the measured ionization rates corresponds to a local LECR heating rate sufficient to maintain the WIM against radiative cooling, independent of the nature of the ionizing particles or the detailed shape of their spectrum. Elsewhere in the Galaxy the LECR heating rates may be higher than those measured locally. In particular, higher fluxes of LECR have been suggested for the inner Galactic disk, based on the observed hard X-ray emission, with correspondingly larger heating rates implied for the WIM. We conclude that LECR play an important and perhaps dominant role in the thermal balance of the WIM.

  6. The effect of pi-stacking, h-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers

    SciTech Connect

    Bravaya, Ksenia B.; Kostko, Oleg; Ahmed, Musahid; Krylov, Anna I.

    2009-09-02

    A combined theoretical and experimental study of the ionized dimers of thymine and adenine, TT, AA, and AT, is presented. Adiabatic and vertical ionization energies(IEs) for monomers and dimers as well as thresholds for the appearance of the protonated species are reported and analyzed. Non-covalent interactions stronglyaffect the observed IEs. The magnitude and the nature of the effect is different for different isomers of the dimers. The computations reveal that for TT, the largestchanges in vertical IEs (0.4 eV) occur in asymmetric h-bonded and symmetric pi- stacked isomers, whereas in the lowest-energy symmetric h-bonded dimer the shiftin IEs is much smaller (0.1 eV). The origin of the shift and the character of the ionized states is different in asymmetric h-bonded and symmetric stacked isomers. Inthe former, the initial hole is localized on one of the fragments, and the shift is due to the electrostatic stabilization of the positive charge of the ionized fragment by thedipole moment of the neutral fragment. In the latter, the hole is delocalized, and the change in IE is proportional to the overlap of the fragments' MOs. The shifts in AAare much smaller due to a less effcient overlap and a smaller dipole moment. The ionization of the h-bonded dimers results in barrierless (or nearly barrierless) protontransfer, whereas the pi-stacked dimers relax to structures with the hole stabilized by the delocalization or electrostatic interactions.

  7. Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of methylcyclohexane in the supersonic jet

    NASA Astrophysics Data System (ADS)

    Han, Songhee; Yoo, Hyun Sik; Ahn, Doo-Sik; Choi, Young S.; Kim, Sang Kyu

    2011-12-01

    Vacuum ultraviolet (VUV) mass-analyzed threshold ionization (MATI) spectrum of supersonically cooled methylcyclohexane has been obtained to give the precise adiabatic ionization energy of 9.6958 ± 0.0025 eV for the chair equatorial conformer. Vibrationally resolved MATI spectrum has been analyzed with the aid of density functional theory and Franck-Condon calculations. The MATI spectrum reflects the structural change upon ionization and its origin is discussed by inspecting the shapes of the valence orbitals involved in the ionization process. The spectroscopic implication of the structural interconversion above the certain energy level is discussed with theoretical calculations of molecular structures and energetics.

  8. Ionization energy shift of characteristic K x-ray lines from high-Z materials for plasma diagnostics

    SciTech Connect

    Słabkowska, K.; Szymańska, E.; Polasik, M.; Pereira, N. R.; Rzadkiewicz, J.; Seely, J. F.; Weber, B. V.; Schumer, J. W.

    2014-03-15

    The energy of the characteristic x-rays emitted by high atomic number atoms in a plasma that contains energetic electrons depends on the atom's ionization. For tungsten, the ionization energy shift of the L-lines has recently been used to diagnose the plasma's ionization; the change in energy of a K-line has been measured for iridium and observed for ytterbium. Here, we present detailed computations of the ionization energy shift to K-lines of these and an additional element, dysprosium; for these atoms, some K-lines nearly coincide in energy with K-edges of slightly lower Z atoms so that a change in transmission behind a K-edge filter betrays a change in energy. The ionization energy shift of such high-energy K-lines may enable a unique diagnostic when the plasma is inside an otherwise opaque enclosure such as hohlraums used on the National Ignition Facility.

  9. Ionization of Water Clusters is Mediated by Exciton Energy Transfer from Argon Clusters

    SciTech Connect

    Golan, Amir; Ahmed, Musahid

    2012-01-25

    The exciton energy deposited in an argon cluster, (Arn ,< n=20>) using VUV radiation is transferred to softly ionize doped water clusters, ((H2O)n, n=1-9) leading to the formation of non-fragmented clusters. Following the initial excitation, electronic energy is channeled to ionize the doped water cluster while evaporating the Ar shell, allowing identification of fragmented and complete water cluster ions. Examination of the photoionization efficiency curve shows that cluster evaporation from excitons located above 12.6 eV are not enough to cool the energized water cluster ion, and leads to their dissociation to (H2O)n-2H+ (protonated) clusters.

  10. Multiply-ionized Atoms at Low Energy for Precise Measurements

    NASA Astrophysics Data System (ADS)

    Fogwell Hoogerheide, Shannon; Tan, Joseph N.

    2014-05-01

    Recent work at NIST introduced a new system for the slowing, capture and manipulation of multiply-ionized atoms in a controlled environment suitable for precision measurements. As a demonstration of its potentials, we have measured the lifetimes of metastable states in krypton and argon (gases), and are now extending this technique to metals such as iron. Work is also underway on a table-top apparatus that incorporates a miniature electron-beam ion trap (EBIT) coupled to a cryo-cooled, compact Penning trap to enable spectroscopic studies of interest for atomic physics, astrophysics, and metrology. This apparatus will allow charge exchange between laser-excited Rydberg rubidium atoms and isolated bare nuclei, opening the way for precision spectroscopy of one-electron ions in Rydberg states using optical frequency comb technology. Earlier theoretical work at NIST has shown that such measurements would provide a new determination of the Rydberg constant that was independent of the proton radius. Such a measurement could help resolve the proton-radius puzzle. Additional applications could include the study of very-long-lived atomic states proposed for new atomic frequency standards or laboratory studies of potential time variation of the fine structure constant. SFH acknowledges funding through a National Research Council Reseach Associateship award.

  11. Relativistic contributions to single and double core electron ionization energies of noble gases.

    PubMed

    Niskanen, J; Norman, P; Aksela, H; Agren, H

    2011-08-07

    We have performed relativistic calculations of single and double core 1s hole states of the noble gas atoms in order to explore the relativistic corrections and their additivity to the ionization potentials. Our study unravels the interplay of progression of relaxation, dominating in the single and double ionization potentials of the light elements, versus relativistic one-electron effects and quantum electrodynamic effects, which dominate toward the heavy end. The degree of direct relative additivity of the relativistic corrections for the single electron ionization potentials to the double electron ionization potentials is found to gradually improve toward the heavy elements. The Dirac-Coulomb Hamiltonian is found to predict a scaling ratio of ∼4 for the relaxation induced relativistic energies between double and single ionization. Z-scaling of the computed quantities were obtained by fitting to power law. The effects of nuclear size and form were also investigated and found to be small. The results indicate that accurate predictions of double core hole ionization potentials can now be made for elements across the full periodic table.

  12. The adiabatic energy change of plasma electrons and the frame dependence of the cross-shock potential at collisionless magnetosonic shock waves

    NASA Technical Reports Server (NTRS)

    Goodrich, C. C.; Scudder, J. D.

    1984-01-01

    The adiabatic energy gain of electrons in the stationary electric and magnetic field structure of collisionless shock waves was examined analytically in reference to conditions of the earth's bow shock. The study was performed to characterize the behavior of electrons interacting with the cross-shock potential. A normal incidence frame (NIF) was adopted in order to calculate the reversible energy change across a time stationary shock, and comparisons were made with predictions made by the de Hoffman-Teller (HT) model (1950). The electron energy gain, about 20-50 eV, is demonstrated to be consistent with a 200-500 eV potential jump in the bow shock quasi-perpendicular geometry. The electrons lose energy working against the solar wind motional electric field. The reversible energy process is close to that modeled by HT, which predicts that the motional electric field vanishes and the electron energy gain from the electric potential is equated to the ion energy loss to the potential.

  13. Comparison of Internal Energy Distributions of Ions Created by Electrospray Ionization and Laser Ablation-Liquid Vortex Capture-Electrospray Ionization

    SciTech Connect

    Cahill, John F.; Kertesz, Vilmos; Ovchinnikova, Olga S.; Van Berkel, Gary J.

    2015-06-27

    Recently a number of techniques have combined laser ablation with liquid capture for mass spectrometry spot sampling and imaging applications. The newly developed non-contact liquid-vortex capture probe has been used to efficiently collect 355 nm UV laser ablated material in a continuous flow solvent stream in which the captured material dissolves and then undergoes electrospray ionization. This sampling and ionization approach has produced what appear to be classic electrospray ionization spectra; however, the softness of this sampling/ionization process versus simple electrospray ionization has not been definitely determined. A series of benzlypyridinium salts, known as thermometer ions, were used to compare internal energy distributions between electrospray ionization and the UV laser ablation liquid-vortex capture probe electrospray combination. Measured internal energy distributions were identical between the two techniques, even with differences in laser fluence (0.7-3.1 J cm-2) and when using UV-absorbing or non-UV-absorbing sample substrates. This data indicates ions formed directly by UV laser ablation, if any, are likely an extremely small constituent of the total ion signal observed. Instead, neutral molecules, clusters or particulates ejected from the surface during laser ablation, subsequently captured and dissolved in the flowing solvent stream then electrosprayed are the predominant source of ion signal observed. The electrospray ionization process used controls the softness of the technique.

  14. Comparison of Internal Energy Distributions of Ions Created by Electrospray Ionization and Laser Ablation-Liquid Vortex Capture-Electrospray Ionization

    DOE PAGES

    Cahill, John F.; Kertesz, Vilmos; Ovchinnikova, Olga S.; ...

    2015-06-27

    Recently a number of techniques have combined laser ablation with liquid capture for mass spectrometry spot sampling and imaging applications. The newly developed non-contact liquid-vortex capture probe has been used to efficiently collect 355 nm UV laser ablated material in a continuous flow solvent stream in which the captured material dissolves and then undergoes electrospray ionization. This sampling and ionization approach has produced what appear to be classic electrospray ionization spectra; however, the softness of this sampling/ionization process versus simple electrospray ionization has not been definitely determined. A series of benzlypyridinium salts, known as thermometer ions, were used to comparemore » internal energy distributions between electrospray ionization and the UV laser ablation liquid-vortex capture probe electrospray combination. Measured internal energy distributions were identical between the two techniques, even with differences in laser fluence (0.7-3.1 J cm-2) and when using UV-absorbing or non-UV-absorbing sample substrates. This data indicates ions formed directly by UV laser ablation, if any, are likely an extremely small constituent of the total ion signal observed. Instead, neutral molecules, clusters or particulates ejected from the surface during laser ablation, subsequently captured and dissolved in the flowing solvent stream then electrosprayed are the predominant source of ion signal observed. The electrospray ionization process used controls the softness of the technique.« less

  15. Nonconstant ponderomotive energy in above-threshold ionization by intense short laser pulses

    NASA Astrophysics Data System (ADS)

    Della Picca, R.; Gramajo, A. A.; Garibotti, C. R.; López, S. D.; Arbó, D. G.

    2016-02-01

    We analyze the contribution of the quiver kinetic energy acquired by an electron in an oscillating electric field of a short laser pulse to the energy balance in atomic ionization processes. Due to the time dependence of this additional kinetic energy, a temporal average is assumed to preserve a stationary energy conservation rule, which is used to predict the position of the energy peaks observed in the photoelectron (PE) spectra. For a plane wave and a flattop pulse, the mean value of the quiver energy over the whole pulse leads to the concept of ponderomotive energy Up. However, for a short pulse with a fast changing intensity, the stationary approximation loses its validity. We check these concepts by studying first the PE spectrum within the semiclassical model (SCM) for multiple-step pulses. The SCM offers the possibility to establish a connection between emission times and the PE spectrum in the energy domain. We show that PE substructures stem from ionization at different times mapping the pulse envelope. We also analyze the PE spectrum for a realistic sine-squared envelope within the Coulomb-Volkov and ab initio calculations solving the time-dependent Schrödinger equation. We found that the electron emission amplitudes produced at different times interfere with each other producing, in this way, a new additional pattern that modulates the above-threshold ionization (ATI) peaks.

  16. Determination of the ionization energy of vanadium levels in zinc selenide

    SciTech Connect

    Makhniy, V. P.; Kinzerskaya, O. V.

    2012-02-15

    By comparing the experimental spectra of optical absorption and photoconductivity with those calculated using the Lucovsky formulas, it is established that the V impurity in ZnSe forms acceptor levels with the ionization energy 0.62 eV.

  17. Elastic, excitation, ionization and charge transfer cross sections of current interest in fusion energy research

    SciTech Connect

    Schultz, D.R.; Krstic, P.S.

    1996-12-31

    Due to the present interest in modeling and diagnosing the edge and divertor plasma regions in magnetically confined fusion devices, we have sought to provide new calculations regarding the elastic, excitation, ionization, and charge transfer cross sections in collisions among relevant ions, neutrals, and isotopes in the low- to intermediate-energy regime. We summarize here some of our recent work.

  18. Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties

    SciTech Connect

    Blair, Shamus A.; Thakkar, Ajit J.

    2014-08-21

    Semiquantitative relationships between the mean static dipole polarizability and other molecular properties such as the volume, ionization energy, electronegativity, hardness, and moments of momentum are explored. The relationships are tested using density functional theory computations on the 1641 neutral, ground-state, organic molecules in the TABS database. The best polarizability approximations have median errors under 5%.

  19. Ionized cluster beam deposition

    NASA Technical Reports Server (NTRS)

    Kirkpatrick, A. R.

    1983-01-01

    Ionized Cluster Beam (ICB) deposition, a new technique originated by Takagi of Kyoto University in Japan, offers a number of unique capabilities for thin film metallization as well as for deposition of active semiconductor materials. ICB allows average energy per deposited atom to be controlled and involves impact kinetics which result in high diffusion energies of atoms on the growth surface. To a greater degree than in other techniques, ICB involves quantitative process parameters which can be utilized to strongly control the characteristics of films being deposited. In the ICB deposition process, material to be deposited is vaporized into a vacuum chamber from a confinement crucible at high temperature. Crucible nozzle configuration and operating temperature are such that emerging vapor undergoes supercondensation following adiabatic expansion through the nozzle.

  20. Cataract after exposure to non-ionizing radiant energy.

    PubMed

    Zaret, M M; Snyder, W Z; Birenbaum, L

    1976-09-01

    The case histories of two individuals exposed to thermal radiation emitted from an electric oven and range were presented. In one patient, earlier exposure to medical diathermy appears to have initiated delayed or late-appearing, capsular cataracts. Instead of the anticipated slow progression, the cataractogenesis was accelerated following recent, repeated exposure to the intense, infrared radiation. In the other patient, exposed solely to infrared radiation, a chorioretinal lesion indistinguishable from the type characteristically secondary to repeated, thermal radiation was observed. More recently, the earliest sign of thermal radiation cataractogenesis, capsular opacification, has become evident. The widespread availability of radiant energy sources such as diathermy machines, microwave ovens, and electric ovens and ranges makes it imperative to examine carefully any possible hazards that may result from their use. With this in mind, radiant energy should be considered in the differential diagnosis of cataractogenesis.

  1. Use of thin ionization calorimeters for measurements of cosmic ray energy spectra

    NASA Technical Reports Server (NTRS)

    Jones, W. V.; Ormes, J. S.; Schmidt, W. K. H.

    1976-01-01

    The reliability of performing measurements of cosmic ray energy spectra with a thin ionization calorimeter was investigated. Monte Carlo simulations were used to determine whether energy response fluctuations would cause measured spectra to be different from the primary spectra. First, Gaussian distributions were assumed for the calorimeter energy resolutions. The second method employed a detailed Monte Carlo simulation of cascades from an isotropic flux of protons. The results show that as long as the energy resolution does not change significantly with energy, the spectral indices can be reliably determined even for sigma sub e/e = 50%. However, if the energy resolution is strongly energy dependent, the measured spectra do not reproduce the true spectra. Energy resolutions greatly improving with energy result in measured spectra that are too steep, while resolutions getting much worse with energy cause the measured spectra to be too flat.

  2. KANTBP 3.0: New version of a program for computing energy levels, reflection and transmission matrices, and corresponding wave functions in the coupled-channel adiabatic approach

    NASA Astrophysics Data System (ADS)

    Gusev, A. A.; Chuluunbaatar, O.; Vinitsky, S. I.; Abrashkevich, A. G.

    2014-12-01

    A FORTRAN program for calculating energy values, reflection and transmission matrices, and corresponding wave functions in a coupled-channel approximation of the adiabatic approach is presented. In this approach, a multidimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on a finite interval with the homogeneous boundary conditions of the third type at the left- and right-boundary points for continuous spectrum problem. The resulting system of these equations containing the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite element method. As a test desk, the program is applied to the calculation of the reflection and transmission matrices and corresponding wave functions for the two-dimensional problem with different barrier potentials.

  3. Spectroscopic evidence for the coexistence of tetragonal and trigonal minima within the exited state adiabatic potential energy surfaces of hexachlorotellurate and -selenate complexes

    NASA Astrophysics Data System (ADS)

    Cremers, C.; Degen, J.

    1998-11-01

    Coexistence of Jahn-Teller minima resulting from the coupling to different accepting modes within the adiabatic potential energy surface (APES) is not possible within the framework of linear vibronic coupling theory. For the lowest exited triplet state 3T1u of inorganic complexes with s2 electronic ground-state configuration, such a coexistence, due to quadratic coupling effects, is discussed. As a direct experimental evidence two vibronic progressions with different accepting modes in the emission spectra resulting from a single electronic state are observed in the emission spectra of the title compounds. The observation of vibronic finestructure in the emission spectra of [TeCl6]2- is reported for the first time.

  4. Accurate energy levels for singly ionized platinum (Pt II)

    NASA Technical Reports Server (NTRS)

    Reader, Joseph; Acquista, Nicolo; Sansonetti, Craig J.; Engleman, Rolf, Jr.

    1988-01-01

    New observations of the spectrum of Pt II have been made with hollow-cathode lamps. The region from 1032 to 4101 A was observed photographically with a 10.7-m normal-incidence spectrograph. The region from 2245 to 5223 A was observed with a Fourier-transform spectrometer. Wavelength measurements were made for 558 lines. The uncertainties vary from 0.0005 to 0.004 A. From these measurements and three parity-forbidden transitions in the infrared, accurate values were determined for 28 even and 72 odd energy levels of Pt II.

  5. Surface ionization mass spectrometry of drugs in the thermal and hyperthermal energy range -- a comparative study

    NASA Astrophysics Data System (ADS)

    Dagan, Shai; Amirav, Aviv; Fujü, Toshihiro

    1995-12-01

    Thermal and hyperthermal surface ionization (SI) mass spectra of nicotine, caffeine and lidocaine were obtained using a rhenium oxide surface. Thermal surface ionization was studied on an oxidized surface positioned inside an electron impact ion source, while hyperthermal surface ionization (HSI) was obtained upon seeding the compounds into a hydrogen or helium supersonic molecular beam that scattered from the rhenium oxide surface. Both HSI and SI provide rich, informative and complementary mass spectral information. The results indicate that SI follows thermal dissociation processes on the surface prior to the desorption of the ion, while in HSI no thermal equilibrium is established and the ionization process is impulsive, followed by mostly unimolecular ion dissociation. HSI mass spectra are similar to electron impact mass spectra in the fragment ion masses, but the observed relative intensities are different. HSI is a softer ionization method compared to SI, and enables the degree of ion fragmentation to be tuned so that it can be minimized to a low level at low molecular kinetic energy. In SI, limited control over the degree of fragmentation is possible through the surface temperature. The analytical mass spectrometric applications of SI and HSI are briefly mentioned.

  6. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    SciTech Connect

    McKechnie, Scott; Booth, George H.; Cohen, Aron J.; Cole, Jacqueline M.

    2015-05-21

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  7. Ionization processes in small quasimolecules: He{sub 2}{sup 2+} (He{sup 2+}+ He)

    SciTech Connect

    Ogurtsov, G. N.; Mikoushkin, V. M.; Ovchinnikov, S. Yu.; Macek, J. H.

    2011-09-15

    The energy spectra of electrons ejected in He{sup 2+}-He collisions were measured in the ion energy range 6-30 keV. Theoretical analysis of the ionization mechanisms has been performed on the basis of the advanced adiabatic approximation for one-electron processes and perturbation theory for two-electron processes. The ionization channel 2p{sigma}{sup 2}{yields} 1s{sigma}nd{sigma}{yields} 1s{sigma}{epsilon}d{sigma} has been revealed, which makes a considerable contribution to the ionization cross section in the keV ion energy range.

  8. Adiabatic heating in impulsive solar flares

    NASA Technical Reports Server (NTRS)

    Maetzler, C.; Bai, T.; Crannell, C. J.; Frost, K. J.

    1977-01-01

    The dynamic X-ray spectra of two simple, impulsive solar flares are examined together with H alpha, microwave and meter wave radio observations. X-ray spectra of both events were characteristic of thermal bremsstrahlung from single temperature plasmas. The symmetry between rise and fall was found to hold for the temperature and emission measure. The relationship between temperature and emission measure was that of an adiabatic compression followed by adiabatic expansion; the adiabatic index of 5/3 indicated that the electron distribution remained isotropic. Observations in H alpha provided further evidence for compressive energy transfer.

  9. Low energy electron-impact ionization of hydrogen atom for coplanar equal-energy-sharing kinematics in Debye plasmas

    NASA Astrophysics Data System (ADS)

    Li, Jun; Zhang, Song Bin; Ye, Bang Jiao; Wang, Jian Guo; Janev, R. K.

    2016-12-01

    Low energy electron-impact ionization of hydrogen atom in Debye plasmas has been investigated by employing the exterior complex scaling method. The interactions between the charged particles in the plasma have been represented by Debye-Hückel potentials. Triple differential cross sections (TDCS) in the coplanar equal-energy-sharing geometry at an incident energy of 15.6 eV for different screening lengths are reported. As the screening strength increases, TDCS change significantly. The evolutions of dominant typical peak structures of the TDCS are studied in detail for different screening lengths and for different coplanar equal-energy-sharing geometries.

  10. AN ASSESSMENT OF THE ENERGY BUDGETS OF LOW-IONIZATION NUCLEAR EMISSION REGIONS

    SciTech Connect

    Eracleous, Michael; Hwang, Jason A.; Flohic, Helene M. L. G.

    2010-03-10

    Using the spectral energy distributions (SEDs) of the weak active galactic nuclei (AGNs) in 35 low-ionization nuclear emission regions (LINERs) presented in a companion paper, we assess whether photoionization by the weak AGN can power the emission-line luminosities measured through the large (few-arcsecond) apertures used in ground-based spectroscopic surveys. Spectra taken through such apertures are used to define LINERs as a class and constrain non-stellar photoionization models for LINERs. Therefore, our energy budget test is a self-consistency check of the idea that the observed emission lines are powered by an AGN. We determine the ionizing luminosities and photon rates by integrating the observed SEDs and by scaling a template SED. We find that even if all ionizing photons are absorbed by the line-emitting gas, more than half of the LINERs in this sample suffer from a deficit of ionizing photons. In 1/3 of LINERs the deficit is severe. If only 10% of the ionizing photons are absorbed by the gas, there is an ionizing photon deficit in 85% of LINERs. We disfavor the possibility that additional electromagnetic power, either obscured or emitted in the unobservable far-UV band, is available from the AGN. Therefore, we consider other power sources such as mechanical heating by compact jets from the AGN and photoionization by either young or old stars. Photoionization by young stars may be important in a small fraction of cases. Mechanical heating can provide enough power in most cases but it is not clear how this power would be transferred to the emission-line gas. Photoionization by post asymptotic giant branch stars is an important power source; it provides more ionizing photons than the AGN in more than half of the LINERs and enough ionizing photons to power the emission lines in 1/3 of the LINERs. It appears likely that the emission-line spectra of LINERs obtained from the ground include the sum of emission from different regions where different power sources

  11. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

    NASA Astrophysics Data System (ADS)

    Holka, Filip; Szalay, Péter G.; Fremont, Julien; Rey, Michael; Peterson, Kirk A.; Tyuterev, Vladimir G.

    2011-03-01

    High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of the parameters of the calculation, the final adiabatic potential energy function has been composed from: (a) an ab initio nonrelativistic potential obtained at the multireference configuration interaction with singles and doubles level including a size-extensivity correction and quintuple-sextuple ζ extrapolations of the basis, (b) a mass-velocity-Darwin relativistic correction, and (c) a diagonal Born-Oppenheimer (BO) correction. Finally, nonadiabatic effects have also been considered by including a nonadiabatic correction to the kinetic energy operator of the nuclei. This correction is calculated from nonadiabatic matrix elements between the ground and excited electronic states. The calculated vibrational levels have been compared with those obtained from the experimental data [J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 134, 9378 (2004)]. It was found that the calculated BO potential results in vibrational levels which have root mean square (rms) deviations of about 6-7 cm-1 for LiH and ˜3 cm-1 for LiD. With all the above mentioned corrections accounted for, the rms deviation falls down to ˜1 cm-1. These results represent a drastic improvement over previous theoretical predictions of vibrational levels for all isotopologues of LiH.

  12. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues.

    PubMed

    Holka, Filip; Szalay, Péter G; Fremont, Julien; Rey, Michael; Peterson, Kirk A; Tyuterev, Vladimir G

    2011-03-07

    High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of the parameters of the calculation, the final adiabatic potential energy function has been composed from: (a) an ab initio nonrelativistic potential obtained at the multireference configuration interaction with singles and doubles level including a size-extensivity correction and quintuple-sextuple ζ extrapolations of the basis, (b) a mass-velocity-Darwin relativistic correction, and (c) a diagonal Born-Oppenheimer (BO) correction. Finally, nonadiabatic effects have also been considered by including a nonadiabatic correction to the kinetic energy operator of the nuclei. This correction is calculated from nonadiabatic matrix elements between the ground and excited electronic states. The calculated vibrational levels have been compared with those obtained from the experimental data [J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 134, 9378 (2004)]. It was found that the calculated BO potential results in vibrational levels which have root mean square (rms) deviations of about 6-7 cm(-1) for LiH and ∼3 cm(-1) for LiD. With all the above mentioned corrections accounted for, the rms deviation falls down to ∼1 cm(-1). These results represent a drastic improvement over previous theoretical predictions of vibrational levels for all isotopologues of LiH.

  13. The excitation energies, ionization potentials, and oscillator strengths of neutral and ionized species of Uuq (Z=114) and the homolog elements Ge, Sn, and Pb.

    PubMed

    Yu, Y J; Dong, C Z; Li, J G; Fricke, B

    2008-03-28

    Multiconfiguration Dirac-Fock method is employed to calculate the excitation energies, ionization potentials, oscillator strengths, and radii for all neutral and up to four times ionized species of element Uuq, as well as the homolog elements Ge, Sn, and Pb. Using an extrapolative scheme, improved ionization potentials of Uuq were obtained with an uncertainty of less than 2000 cm(-1). Two relatively stronger resonance transitions are predicted for the element Uuq. In particular, the strongest line in Uuq, corresponding to the [6d(10)7s(2)7p(3/2)8s(1/2)](1)-->[6d(10)7s(2)7p(3/2)(2)](2) transition at 22 343 cm(-1), just lies in the prime energy region of experimental measurement.

  14. Spectrum and ionization rate of low-energy Galactic cosmic rays

    NASA Astrophysics Data System (ADS)

    Nath, Biman B.; Gupta, Nayantara; Biermann, Peter L.

    2012-09-01

    We consider the rate of ionization of diffuse and molecular clouds in the interstellar medium by Galactic cosmic rays (GCRs) in order to constrain its low-energy spectrum. We extrapolate the GCR spectrum obtained from PAMELA at high energies (≥200 GeV nucleon-1) and a recently derived GCR proton flux at 1-200 GeV from observations of gamma-rays from molecular clouds, and find that the observed average Galactic ionization rate can be reconciled with this GCR spectrum if there is a low-energy cut-off for protons at 10-100 MeV. We also identify the flattening below a few GeV as being due to (a) decrease of the diffusion coefficient and dominance of convective loss at low energy and (b) the expected break in energy spectrum for a constant spectral index in momentum. We show that the inferred CR proton spectrum of ? for Ekin≤ few GeV is consistent with a power-law spectrum in momentum p-2.45± 0.4, which we identify as the spectrum at source. Diffusion loss at higher energies then introduces a steepening by E-α with α˜ 1/3, making it consistent with high-energy measurements.

  15. Quantum Computational Calculations of the Ionization Energies of Acidic and Basic Amino Acids: Aspartate, Glutamate, Arginine, Lysine, and Histidine

    NASA Astrophysics Data System (ADS)

    de Guzman, C. P.; Andrianarijaona, M.; Lee, Y. S.; Andrianarijaona, V.

    An extensive knowledge of the ionization energies of amino acids can provide vital information on protein sequencing, structure, and function. Acidic and basic amino acids are unique because they have three ionizable groups: the C-terminus, the N-terminus, and the side chain. The effects of multiple ionizable groups can be seen in how Aspartate's ionizable side chain heavily influences its preferred conformation (J Phys Chem A. 2011 April 7; 115(13): 2900-2912). Theoretical and experimental data on the ionization energies of many of these molecules is sparse. Considering each atom of the amino acid as a potential departing site for the electron gives insight on how the three ionizable groups affect the ionization process of the molecule and the dynamic coupling between the vibrational modes. In the following study, we optimized the structure of each acidic and basic amino acid then exported the three dimensional coordinates of the amino acids. We used ORCA to calculate single point energies for a region near the optimized coordinates and systematically went through the x, y, and z coordinates of each atom in the neutral and ionized forms of the amino acid. With the calculations, we were able to graph energy potential curves to better understand the quantum dynamic properties of the amino acids. The authors thank Pacific Union College Student Association for providing funds.

  16. Highly correlated systems. Ionization energies of first row transition metals Sc--Zn

    SciTech Connect

    Raghavachari, K.; Trucks, G. W.

    1989-08-15

    The low-lying ionization potentials of the first row transition metal atoms Sc--Zn are calculated using fourth-order Moller--Plesset perturbation theory (MP4) and quadratic configuration interaction (QCI) techniques with large /ital spd/ and /ital spdf/ basis sets. Two ionic states have been considered for each atom yielding a total of 20 different ionization processes which we have included in this study. For Sc/sup +/--Cu/sup +/, the ionic states considered have /ital d//sup /ital n/s//sup 1/ and /ital d//sup /ital n/+1/ orbital occupations and for Zn/sup +/, the /ital d//sup 10//ital s1/ and /ital d//sup 9//ital s2/ states were studied. The MP4 method accurately reproduces the ionization potentials of Sc--Fe, but is found to be inadequate for Co--Zn. In contrast, the QCI technique performs uniformly for all ionization energies with a mean deviation from experiment of only 0.13 eV (with the /ital spdf/ basis set) after inclusion of relativistic corrections.

  17. Electron residual energy due to stochastic heating in field-ionized plasma

    SciTech Connect

    Khalilzadeh, Elnaz; Yazdanpanah, Jam Chakhmachi, Amir; Jahanpanah, Jafar; Yazdani, Elnaz

    2015-11-15

    The electron residual energy originated from the stochastic heating in under-dense field-ionized plasma is investigated here. Initially, the optical response of plasma is modeled by using two counter-propagating electromagnetic waves. In this case, the solution of motion equation of a single electron indicates that by including the ionization, the electron with higher residual energy compared with that without ionization could be obtained. In agreement with chaotic nature of the motion, it is found that the electron residual energy will be significantly changed by applying a minor change in the initial conditions. Extensive kinetic 1D-3V particle-in-cell simulations have been performed in order to resolve full plasma reactions. In this way, two different regimes of plasma behavior are observed by varying the pulse length. The results indicate that the amplitude of scattered fields in a proper long pulse length is high enough to act as a second counter-propagating wave and trigger the stochastic electron motion. On the contrary, the analyses of intensity spectrum reveal the fact that the dominant scattering mechanism tends to Thomson rather than Raman scattering by increasing the pulse length. A covariant formalism is used to describe the plasma heating so that it enables us to measure electron temperature inside and outside of the pulse region.

  18. Electron residual energy due to stochastic heating in field-ionized plasma

    NASA Astrophysics Data System (ADS)

    Khalilzadeh, Elnaz; Yazdanpanah, Jam; Jahanpanah, Jafar; Chakhmachi, Amir; Yazdani, Elnaz

    2015-11-01

    The electron residual energy originated from the stochastic heating in under-dense field-ionized plasma is investigated here. Initially, the optical response of plasma is modeled by using two counter-propagating electromagnetic waves. In this case, the solution of motion equation of a single electron indicates that by including the ionization, the electron with higher residual energy compared with that without ionization could be obtained. In agreement with chaotic nature of the motion, it is found that the electron residual energy will be significantly changed by applying a minor change in the initial conditions. Extensive kinetic 1D-3V particle-in-cell simulations have been performed in order to resolve full plasma reactions. In this way, two different regimes of plasma behavior are observed by varying the pulse length. The results indicate that the amplitude of scattered fields in a proper long pulse length is high enough to act as a second counter-propagating wave and trigger the stochastic electron motion. On the contrary, the analyses of intensity spectrum reveal the fact that the dominant scattering mechanism tends to Thomson rather than Raman scattering by increasing the pulse length. A covariant formalism is used to describe the plasma heating so that it enables us to measure electron temperature inside and outside of the pulse region.

  19. Probing mechanistic photochemistry of glyoxal in the gas phase by ab initio calculations of potential-energy surfaces and adiabatic and nonadiabatic rates.

    PubMed

    Li, Quan-Song; Zhang, Feng; Fang, Wei-Hai; Yu, Jian-Guo

    2006-02-07

    In the present work, the wavelength-dependent mechanistic photochemistry of glyoxal in the gas phase has been explored by ab initio calculations of potential-energy surfaces, surface crossing points, and adiabatic and nonadiabatic rates. The CHOCHO molecules in S1 by photoexcitation at 393-440 nm mainly decay to the ground state via internal conversion, which is followed by molecular eliminations to form CO, H2CO,H2, and HCOH. Upon photodissociation of CHOCHO at 350-390 nm, intersystem crossing to T1 followed by the C-C bond cleavage is the dominant process in this wavelength range, which is responsible for the formation of the CHO radicals. The C-C and C-H bond cleavages along the S1 pathway are energetically accessible upon photodissociation of CHOCHO at 290-310 nm, which can compete with the S1-->T1 intersystem crossing process. The present study predicts that the C-H bond cleavage on the S1 surface is probably a new photolysis pathway at high excitation energy, which has not been observed experimentally. In addition, the trans-cis isomerization is predicted to occur more easily in the ground state than in the excited states.

  20. Mass analyzed threshold ionization spectroscopy of p-cyanophenol cation and the CN substitution effect

    NASA Astrophysics Data System (ADS)

    Li, Changyong; Pradhan, Manik; Tzeng, Wen Bih

    2005-08-01

    The adiabatic ionization energy of p-cyanophenol has been determined to be 72 698 ± 5 cm -1 (9.0134 ± 0.0006 eV) on the basis of mass analyzed threshold ionization (MATI) spectrscopy. Analysis of the newly obtained MATI spectra gives the respective frequencies of 399, 517 and 820 cm -1 for the ring deformation 6a, C-CN bending, and breathing vibrations of the p-cyanophenol cation. Comparing these experimental data with those of phenol leads to a better understanding about the influence of the CN substituent on the ionization energy and molecular vibration.

  1. Adiabatic-nuclei calculations of positron scattering from molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Zammit, Mark C.; Fursa, Dmitry V.; Savage, Jeremy S.; Bray, Igor; Chiari, Luca; Zecca, Antonio; Brunger, Michael J.

    2017-02-01

    The single-center adiabatic-nuclei convergent close-coupling method is used to investigate positron collisions with molecular hydrogen (H2) in the ground and first vibrationally excited states. Cross sections are presented over the energy range from 1 to 1000 eV for elastic scattering, vibrational excitation, total ionization, and the grand total cross section. The present adiabatic-nuclei positron-H2 scattering length is calculated as A =-2.70 a0 for the ground state and A =-3.16 a0 for the first vibrationally excited state. The present elastic differential cross sections are also used to "correct" the low-energy grand total cross-section measurements of the Trento group [A. Zecca et al., Phys. Rev. A 80, 032702 (2009), 10.1103/PhysRevA.80.032702] for the forward-angle-scattering effect. In general, the comparison with experiment is good. By performing convergence studies, we estimate that our Rm=1.448 a0 fixed-nuclei results are converged to within ±5 % for the major scattering integrated cross sections.

  2. The effect of conformation on the ionization energetics of n-butylbenzene. I. A threshold ionization study

    NASA Astrophysics Data System (ADS)

    Tong, Xin; Ford, Mark S.; Dessent, Caroline E. H.; Müller-Dethlefs, Klaus

    2003-12-01

    Conformational isomers of the aromatic hydrocarbon n-butylbenzene have been studied using two-color REMPI (resonance enhanced multiphoton ionization) and MATI (mass analyzed threshold ionization) spectroscopy to explore the effect of conformation on ionization dynamics. Gauche- and anti-cationic conformers were selectively produced by two-color excitation via the respective S1 origins. Adiabatic ionization potentials of the gauche- and anti-conformations were determined to be 70 148 and 69 955±5 cm-1, respectively. Analysis of the REMPI and MATI spectra allowed the determination of the S0 (38 cm-1), S1 (100 cm-1), and D0 (-155 cm-1) gauche- and anti-conformer energy differences. Spectral features and vibrational modes are interpreted with the aid of MP2/cc-pVDZ ab initio calculations, and ionization-induced changes in the molecular conformations discussed.

  3. Extended bulk defects induced by low-energy ions during partially ionized beam deposition

    SciTech Connect

    Lee, W.I.; Wong, J.; Borrego, J.M.; Lu, T.

    1988-08-15

    The study of possible defects generated by low-energy ions during partially ionized beam (PIB) depositions was performed. No defects were observed when acceleration voltage was set lower than 1 kV. Surprisingly, several deep levels were detected up to the depth of 4000 A in the 3-kV sample. However, these levels can be annealed out at a relatively low temperature of 400 /sup 0/C. It is concluded in this study that, by properly choosing the ion energy range, PIB deposition will not cause severe damage to the substrate and can be a viable technique for growing heterostructures.

  4. Residual energy in optical-field-ionized plasmas with the longitudinal motion of electrons included.

    PubMed

    He, Bin; Chang, Tie-Qiang

    2005-06-01

    The space-charge effect on the residual energy of electrons in optical-field-ionized plasmas is studied in detail by an extended simplified model and the cloud-in-cell simulation, with the longitudinal motion of electrons included. It is found that in moderate conditions the space-charge field can influence the residual energy of electrons effectively by matching the space-charge field with laser pulse. The effect of stimulated Raman scattering on electron temperature is also investigated in detail. Finally, a comparison is made between the results and experimental data.

  5. Free-air ionization chamber, FAC-IR-300, designed for medium energy X-ray dosimetry

    NASA Astrophysics Data System (ADS)

    Mohammadi, S. M.; Tavakoli-Anbaran, H.; Zeinali, H. Z.

    2017-01-01

    The primary standard for X-ray photons is based on parallel-plate free-air ionization chamber (FAC). Therefore, the Atomic Energy Organization of Iran (AEOI) is tried to design and build the free-air ionization chamber, FAC-IR-300, for low and medium energy X-ray dosimetry. The main aim of the present work is to investigate specification of the FAC-IR-300 ionization chamber and design it. FAC-IR-300 dosimeter is composed of two parallel plates, a high voltage (HV) plate and a collector plate, along with a guard electrode that surrounds the collector plate. The guard plate and the collector were separated by an air gap. For obtaining uniformity in the electric field distribution, a group of guard strips was used around the ionization chamber. These characterizations involve determining the exact dimensions of the ionization chamber by using Monte Carlo simulation and introducing correction factors.

  6. Spectrum and energy levels of five-times ionized zirconium (Zr VI)

    NASA Astrophysics Data System (ADS)

    Reader, Joseph; Lindsay, Mark D.

    2016-02-01

    We carried out a new analysis of the spectrum of five-times-ionized zirconium Zr VI. For this we used sliding-spark discharges together with normal- and grazing-incidence spectrographs to observe the spectrum from 160 to 2000 Å. These observations showed that the analysis of this spectrum by Khan et al (1985 Phys. Scr. 31 837) contained a significant number of incorrect energy levels. We have now classified ∼420 lines as transitions between 23 even-parity levels 73 odd-parity levels. The 4s24p5, 4s4p6, 4s24p44d, 5s, 5d, 6s configurations are now complete, although a few levels of 4s24p45d are tentative. We determined Ritz-type wavelengths for ∼135 lines from the optimized energy levels. The uncertainties range from 0.0003 to 0.0020 Å. Hartree–Fock calculations and least-squares fits of the energy parameters to the observed levels were used to interpret the observed configurations. Oscillator strengths for all classified lines were calculated with the fitted parameters. The results are compared with values for the level energies, percentage compositions, and transition probabilities from recent ab initio theoretical calculations. The ionization energy was revised to 777 380 ± 300 cm‑1 (96.38 ± 0.04 eV).

  7. Comparison of plasma excitation, ionization, and energy influx in single and dual frequency capacitive discharges

    NASA Astrophysics Data System (ADS)

    Sahu, B. B.; Han, Jeon G.

    2016-12-01

    Argon (Ar) plasma characteristics in a single and dual-frequency (DF), capacitively coupled plasma processing system are compared for drive frequencies 13.56 MHz, 320 MHz and their mixture as dual frequencies (DF). We present frequency dependent changes that occur in discharges in terms of plasma parameters such as plasma density, electron temperature, electron energy distribution function, optical emission, gas temperature, and metastable Ar density in a pressure range of 10-150 mTorr. Additionally, this work also presents the formulation and characterization of energy fluxes from plasma to a substrate/probe during the plasma generation. By variation of the operating pressure and plasma excitation frequency, the different contributions originating from the kinetic energy, the recombination of charge carriers such as electrons and ions at the surface along with the contributions from the neutral and excited species are determined. Data reveals that Ar metastable density in low-frequency radio frequency (RF) plasma is not a strong function of operating pressure even though plasma ionization increases with pressure. However, in the case of high-frequency and DF, the excitation of Ar metastable decreases and ionization increases due to enhanced collisions and efficient electron-neutral momentum/energy transfer. Also, data reveals that energy flux in the low-frequency RF plasmas is very high compared to that of high-frequency and DF operations.

  8. Adiabatic Hyperspherical Analysis of Realistic Nuclear Potentials

    NASA Astrophysics Data System (ADS)

    Daily, K. M.; Kievsky, Alejandro; Greene, Chris H.

    2015-12-01

    Using the hyperspherical adiabatic method with the realistic nuclear potentials Argonne V14, Argonne V18, and Argonne V18 with the Urbana IX three-body potential, we calculate the adiabatic potentials and the triton bound state energies. We find that a discrete variable representation with the slow variable discretization method along the hyperradial degree of freedom results in energies consistent with the literature. However, using a Laguerre basis results in missing energy, even when extrapolated to an infinite number of basis functions and channels. We do not include the isospin T = 3/2 contribution in our analysis.

  9. Fission fragment charge and mass distributions in 239Pu(n, f ) in the adiabatic nuclear energy density functional theory

    DOE PAGES

    Regnier, D.; Dubray, N.; Schunck, N.; ...

    2016-05-13

    Here, accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics.

  10. Parallelizable adiabatic gate teleportation

    NASA Astrophysics Data System (ADS)

    Nakago, Kosuke; Hajdušek, Michal; Nakayama, Shojun; Murao, Mio

    2015-12-01

    To investigate how a temporally ordered gate sequence can be parallelized in adiabatic implementations of quantum computation, we modify adiabatic gate teleportation, a model of quantum computation proposed by Bacon and Flammia [Phys. Rev. Lett. 103, 120504 (2009), 10.1103/PhysRevLett.103.120504], to a form deterministically simulating parallelized gate teleportation, which is achievable only by postselection. We introduce a twisted Heisenberg-type interaction Hamiltonian, a Heisenberg-type spin interaction where the coordinates of the second qubit are twisted according to a unitary gate. We develop parallelizable adiabatic gate teleportation (PAGT) where a sequence of unitary gates is performed in a single step of the adiabatic process. In PAGT, numeric calculations suggest the necessary time for the adiabatic evolution implementing a sequence of L unitary gates increases at most as O (L5) . However, we show that it has the interesting property that it can map the temporal order of gates to the spatial order of interactions specified by the final Hamiltonian. Using this property, we present a controlled-PAGT scheme to manipulate the order of gates by a control qubit. In the controlled-PAGT scheme, two differently ordered sequential unitary gates F G and G F are coherently performed depending on the state of a control qubit by simultaneously applying the twisted Heisenberg-type interaction Hamiltonians implementing unitary gates F and G . We investigate why the twisted Heisenberg-type interaction Hamiltonian allows PAGT. We show that the twisted Heisenberg-type interaction Hamiltonian has an ability to perform a transposed unitary gate by just modifying the space ordering of the final Hamiltonian implementing a unitary gate in adiabatic gate teleportation. The dynamics generated by the time-reversed Hamiltonian represented by the transposed unitary gate enables deterministic simulation of a postselected event of parallelized gate teleportation in adiabatic

  11. The energy and momentum input of supernova explosions in structured and ionized molecular clouds

    NASA Astrophysics Data System (ADS)

    Walch, Stefanie; Naab, Thorsten

    2015-08-01

    We investigate the early impact of single and binary supernova (SN) explosions on dense gas clouds with three-dimensional, high-resolution, hydrodynamic simulations. The effect of cloud structure, radiative cooling and ionizing radiation from the progenitor stars on the net input of kinetic energy, fkin = Ekin/ESN, thermal energy, ftherm = Etherm/ESN, and gas momentum, fP = P/PSN, to the interstellar medium (ISM) is tested. For clouds with bar{n} = 100cm^{-3}, the momentum generating Sedov and pressure-driven snowplough phases are terminated early (∝0.01 Myr) and radiative cooling limits the coupling to ftherm ˜ 0.01, fkin ˜ 0.05, and fP ˜ 9, significantly lower than for the case without cooling. For pre-ionized clouds, these numbers are only increased by ˜50 per cent, independent of the cloud structure. This only suffices to accelerate ˜5 per cent of the cloud to radial velocities ≳30 km s-1. A second SN might enhance the coupling efficiencies if delayed past the Sedov phase of the first explosion. Such very low coupling efficiencies cast doubts on many subresolution models for SN feedback, which are, in general, validated a posteriori. Ionizing radiation appears not to significantly enhance the coupling of SNe to the surrounding gas as it drives the ISM into inert dense shells and cold clumps, a process which is unresolved in galaxy-scale simulations. Our results indicate that the momentum input of SNe in ionized, structured clouds is larger (more than a factor of 10) than the corresponding momentum yield of the progenitor's stellar winds.

  12. Investigation of hydrogen bonding in 3-methylindole · H 2O cluster by mass analyzed threshold ionization

    NASA Astrophysics Data System (ADS)

    Georgiev, S.; Neusser, H. J.

    2004-05-01

    The adiabatic ionization energies and the threshold ion vibrational spectra of 3-methylindole and the 3-methylindole · H 2O cluster and the hydrogen bonding energy of the latter have been measured with mass analyzed threshold ionization (MATI) technique. Dissociation of the cluster has been detected as a breakdown of the threshold ion signal at the parent mass channel and the simultaneous increase of the signal at the fragment mass channel. Comparison with our previous work on indole · H 2O shows that there is only a small influence of the methyl group on the ionization energy and the hydrogen bonding strength.

  13. Mass analyzed threshold ionization spectroscopy of p-fluorostyrene

    NASA Astrophysics Data System (ADS)

    Georgiev, S.; Neusser, H. J.; Chakraborty, Tapas

    2004-05-01

    Adiabatic ionization energy (AIE) and two-color threshold ion vibrational spectra of p-fluorostyrene have been measured by mass analyzed threshold ionization (MATI) method via three different intermediate levels in the first excited state, vibrationless S1 origin, 421411, and 231 vibronic levels. Features of the ion vibrational spectra indicates that the geometry of the molecular ion including the conformation of the vinyl chain in the ionic ground state (D0) is almost identical to that of its neutral ground state (S0), and ionization has very little effect on the vibrational potentials of the aromatic ring modes. Comparison of the AIE with the reported value of styrene shows that fluorination at the para position of the aromatic ring has little effect on energy of the electron ejected in ionization process from the styrene chromophore.

  14. Communication: Importance of rotationally inelastic processes in low-energy Penning ionization of CHF3.

    PubMed

    Jankunas, Justin; Jachymski, Krzysztof; Hapka, Michał; Osterwalder, Andreas

    2016-06-14

    Low energy reaction dynamics can strongly depend on the internal structure of the reactants. The role of rotationally inelastic processes in cold collisions involving polyatomic molecules has not been explored so far. Here we address this problem by performing a merged-beam study of the He((3)S1)+CHF3 Penning ionization reaction in a range of collision energies E/kB = 0.5-120 K. The experimental cross sections are compared with total reaction cross sections calculated within the framework of quantum defect theory. We find that the broad range of collision energies combined with the relatively small rotational constants of CHF3 makes rotationally inelastic collisions a crucial player in the total reaction dynamics. Quantitative agreement between theory and experiment is only obtained if the energy-dependent probability for rotational excitation is included in the calculations, in stark contrast to previous experiments where classical scaling laws were able to describe the results.

  15. Communication: Importance of rotationally inelastic processes in low-energy Penning ionization of CHF3

    NASA Astrophysics Data System (ADS)

    Jankunas, Justin; Jachymski, Krzysztof; Hapka, Michał; Osterwalder, Andreas

    2016-06-01

    Low energy reaction dynamics can strongly depend on the internal structure of the reactants. The role of rotationally inelastic processes in cold collisions involving polyatomic molecules has not been explored so far. Here we address this problem by performing a merged-beam study of the He(3S1)+CHF3 Penning ionization reaction in a range of collision energies E/kB = 0.5-120 K. The experimental cross sections are compared with total reaction cross sections calculated within the framework of quantum defect theory. We find that the broad range of collision energies combined with the relatively small rotational constants of CHF3 makes rotationally inelastic collisions a crucial player in the total reaction dynamics. Quantitative agreement between theory and experiment is only obtained if the energy-dependent probability for rotational excitation is included in the calculations, in stark contrast to previous experiments where classical scaling laws were able to describe the results.

  16. Theoretical study of energy deposition in ionization chambers for tritium measurements

    SciTech Connect

    Chen, Zhilin; Peng, Shuming; Meng, Dan; He, Yuehong; Wang, Heyi

    2013-10-15

    Energy deposition in ionization chambers has been theoretically studied for tritium measurements in gaseous form. A one-dimension model is introduced to establish the quantitative relationship between energy deposition rate and many factors, including carrier gas, gas pressure, wall material, chamber size, and gas temperature. Energy deposition rate has been calculated at pressure varying from 5 kPa to 500 kPa based on some approximations. It is found that energy deposition rate varies greatly for different parameters, especially at low gas pressure. For the same chamber, energy deposition rate in argon is much higher than in deuterium, as much as 70.7% higher at 5 kPa. Gold plated chamber gives highest energy deposition rate in the calculations while aluminum chamber results in the lowest. As chamber size gets smaller, β ray emitted by tritium will deposit less energy in the sensitive region of the chamber. For chambers flowing through with the same gas, energy deposition rate in a 10 L chamber is 23.9% higher than in a 0.05 L chamber at 5 kPa. Gas temperature also places slight influence on energy deposition rate, and 373 K will lead to 6.7% lower deposition rate than 233 K at 5 kPa. In addition, experiments have been performed to obtain energy deposition rate in a gold plated chamber, which show good accordance with theoretical calculations.

  17. Theoretical study of energy deposition in ionization chambers for tritium measurements

    NASA Astrophysics Data System (ADS)

    Chen, Zhilin; Peng, Shuming; Meng, Dan; He, Yuehong; Wang, Heyi

    2013-10-01

    Energy deposition in ionization chambers has been theoretically studied for tritium measurements in gaseous form. A one-dimension model is introduced to establish the quantitative relationship between energy deposition rate and many factors, including carrier gas, gas pressure, wall material, chamber size, and gas temperature. Energy deposition rate has been calculated at pressure varying from 5 kPa to 500 kPa based on some approximations. It is found that energy deposition rate varies greatly for different parameters, especially at low gas pressure. For the same chamber, energy deposition rate in argon is much higher than in deuterium, as much as 70.7% higher at 5 kPa. Gold plated chamber gives highest energy deposition rate in the calculations while aluminum chamber results in the lowest. As chamber size gets smaller, β ray emitted by tritium will deposit less energy in the sensitive region of the chamber. For chambers flowing through with the same gas, energy deposition rate in a 10 L chamber is 23.9% higher than in a 0.05 L chamber at 5 kPa. Gas temperature also places slight influence on energy deposition rate, and 373 K will lead to 6.7% lower deposition rate than 233 K at 5 kPa. In addition, experiments have been performed to obtain energy deposition rate in a gold plated chamber, which show good accordance with theoretical calculations.

  18. Hardness assurance for proton direct ionization-induced SEEs using a high-energy proton beam

    SciTech Connect

    Dodds, Nathaniel Anson; Schwank, James R.; Shaneyfelt, Marty R.; Dodd, Paul E.; Doyle, Barney Lee; Trinczek, M.; Blackmore, E. W.; Rodbell, K. P.; Reed, R. A.; Pellish, J. A.; LaBel, K. A.; Marshall, P. W.; Swanson, Scot E.; Vizkelethy, Gyorgy; Van Deusen, Stuart B.; Sexton, Frederick W.; Martinez, Marino J.; Gordon, M. S.

    2014-11-06

    The low-energy proton energy spectra of all shielded space environments have the same shape. This shape is easily reproduced in the laboratory by degrading a high-energy proton beam, producing a high-fidelity test environment. We use this test environment to dramatically simplify rate prediction for proton direct ionization effects, allowing the work to be done at high-energy proton facilities, on encapsulated parts, without knowledge of the IC design, and with little or no computer simulations required. Proton direct ionization (PDI) is predicted to significantly contribute to the total error rate under the conditions investigated. Scaling effects are discussed using data from 65-nm, 45-nm, and 32-nm SOI SRAMs. These data also show that grazing-angle protons will dominate the PDI-induced error rate due to their higher effective LET, so PDI hardness assurance methods must account for angular effects to be conservative. As a result, we show that this angular dependence can be exploited to quickly assess whether an IC is susceptible to PDI.

  19. Hardness assurance for proton direct ionization-induced SEEs using a high-energy proton beam

    DOE PAGES

    Dodds, Nathaniel Anson; Schwank, James R.; Shaneyfelt, Marty R.; ...

    2014-11-06

    The low-energy proton energy spectra of all shielded space environments have the same shape. This shape is easily reproduced in the laboratory by degrading a high-energy proton beam, producing a high-fidelity test environment. We use this test environment to dramatically simplify rate prediction for proton direct ionization effects, allowing the work to be done at high-energy proton facilities, on encapsulated parts, without knowledge of the IC design, and with little or no computer simulations required. Proton direct ionization (PDI) is predicted to significantly contribute to the total error rate under the conditions investigated. Scaling effects are discussed using data frommore » 65-nm, 45-nm, and 32-nm SOI SRAMs. These data also show that grazing-angle protons will dominate the PDI-induced error rate due to their higher effective LET, so PDI hardness assurance methods must account for angular effects to be conservative. As a result, we show that this angular dependence can be exploited to quickly assess whether an IC is susceptible to PDI.« less

  20. Use of relativistic rise in ionization chambers for measurement of high energy heavy nuclei

    NASA Technical Reports Server (NTRS)

    Barthelmy, S. D.; Israel, M. H.; Klarmann, J.; Vogel, J. S.

    1983-01-01

    A balloon-borne instrument has been constructed to measure the energy spectra of cosmic-ray heavy nuclei in the range of about 0.3 to about 100 GeV/amu. It makes use of the relativistic rise portion of the Bethe-Bloch curve in ionization chambers for energy determination in the 10- to 100-GeV/amu interval. The instrument consists of six layers of dual-gap ionization chambers for energy determination above 10 GeV/amu. Charge is determined with a NE114 scintillator and a Pilot 425 plastic Cerenkov counter. A CO2 gas Cerenkov detector (1 atm; threshold of 30 GeV/amu) calibrates the ion chambers in the relativistic rise region. The main emphasis of the instrument is the determination of the change of the ratio of Iron (26) to the Iron secondaries (21-25) in the energy range of 10 to 100 GeV/amu. Preliminary data from a balloon flight in the fall of 1982 from Palestine, TX is presented.

  1. Distributions of deposited energy and ionization clusters around ion tracks studied with Geant4 toolkit.

    PubMed

    Burigo, Lucas; Pshenichnov, Igor; Mishustin, Igor; Hilgers, Gerhard; Bleicher, Marcus

    2016-05-21

    The Geant4-based Monte Carlo model for Heavy-Ion Therapy (MCHIT) was extended to study the patterns of energy deposition at sub-micrometer distance from individual ion tracks. Dose distributions for low-energy (1)H, (4)He, (12)C and (16)O ions measured in several experiments are well described by the model in a broad range of radial distances, from 0.5 to 3000 nm. Despite the fact that such distributions are characterized by long tails, a dominant fraction of deposited energy (∼80%) is confined within a radius of about 10 nm. The probability distributions of clustered ionization events in nanoscale volumes of water traversed by (1)H, (2)H, (4)He, (6)Li, (7)Li, and (12)C ions are also calculated. A good agreement of calculated ionization cluster-size distributions with the corresponding experimental data suggests that the extended MCHIT can be used to characterize stochastic processes of energy deposition to sensitive cellular structures.

  2. Quantum adiabatic machine learning

    NASA Astrophysics Data System (ADS)

    Pudenz, Kristen L.; Lidar, Daniel A.

    2013-05-01

    We develop an approach to machine learning and anomaly detection via quantum adiabatic evolution. This approach consists of two quantum phases, with some amount of classical preprocessing to set up the quantum problems. In the training phase we identify an optimal set of weak classifiers, to form a single strong classifier. In the testing phase we adiabatically evolve one or more strong classifiers on a superposition of inputs in order to find certain anomalous elements in the classification space. Both the training and testing phases are executed via quantum adiabatic evolution. All quantum processing is strictly limited to two-qubit interactions so as to ensure physical feasibility. We apply and illustrate this approach in detail to the problem of software verification and validation, with a specific example of the learning phase applied to a problem of interest in flight control systems. Beyond this example, the algorithm can be used to attack a broad class of anomaly detection problems.

  3. Mass analyzed threshold ionization spectroscopy of indazole cation

    NASA Astrophysics Data System (ADS)

    Su, Huawei; Pradhan, Manik; Tzeng, Wen Bih

    2005-08-01

    We have recorded the two-color resonant two-photon mass analyzed threshold ionization (MATI) spectra of indazole via four intermediate states. The adiabatic ionization energy of this molecule is determined to be 67 534 ± 5 cm -1. The observed MATI bands include in-plane ring bending as well as out-of-plane ring twisting and bending vibrations of the indazole cation. Comparing the present data with those of indole and 7-azaindole leads to a better understanding about the influence of the nitrogen atom in the aza-aromatic bicyclic system.

  4. Adiabatic capture and debunching

    SciTech Connect

    Ng, K.Y.; /Fermilab

    2012-03-01

    In the study of beam preparation for the g-2 experiment, adiabatic debunching and adiabatic capture are revisited. The voltage programs for these adiabbatic processes are derived and their properties discussed. Comparison is made with some other form of adiabatic capture program. The muon g-2 experiment at Fermilab calls for intense proton bunches for the creation of muons. A booster batch of 84 bunches is injected into the Recycler Ring, where it is debunched and captured into 4 intense bunches with the 2.5-MHz rf. The experiment requires short bunches with total width less than 100 ns. The transport line from the Recycler to the muon-production target has a low momentum aperture of {approx} {+-}22 MeV. Thus each of the 4 intense proton bunches required to have an emittance less than {approx} 3.46 eVs. The incoming booster bunches have total emittance {approx} 8.4 eVs, or each one with an emittance {approx} 0.1 eVs. However, there is always emittance increase when the 84 booster bunches are debunched. There will be even larger emittance increase during adiabatic capture into the buckets of the 2.5-MHz rf. In addition, the incoming booster bunches may have emittances larger than 0.1 eVs. In this article, we will concentrate on the analysis of the adiabatic capture process with the intention of preserving the beam emittance as much as possible. At this moment, beam preparation experiment is being performed at the Main Injector. Since the Main Injector and the Recycler Ring have roughly the same lattice properties, we are referring to adiabatic capture in the Main Injector instead in our discussions.

  5. Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies.

    PubMed

    Bulat, Felipe A; Toro-Labbé, Alejandro; Brinck, Tore; Murray, Jane S; Politzer, Peter

    2010-11-01

    We describe a procedure for performing quantitative analyses of fields f(r) on molecular surfaces, including statistical quantities and locating and evaluating their local extrema. Our approach avoids the need for explicit mathematical representation of the surface and can be implemented easily in existing graphical software, as it is based on the very popular representation of a surface as collection of polygons. We discuss applications involving the volumes, surface areas and molecular surface electrostatic potentials, and local ionization energies of a group of 11 molecules.

  6. Low-energy triple differential cross sections for electron-impact ionization of helium

    NASA Astrophysics Data System (ADS)

    Chen, Zhangjin; Zhang, Suimeng; Shi, Qicun; Chen, Ji; Xu, Kezun

    1997-11-01

    The BBK model is modified by the introduction of effective Sommerfeld parameters for both symmetric and asymmetric geometries on an empirical basis, while still maintaining the philosophy that all three Coulomb interactions are included on an equal footing. The triple differential cross sections for electron-impact ionization of atomic helium at an incident energy of 40 eV in an asymmetric geometry are calculated. Results of this approach are compared with the absolute measurements and the only existing theoretical results of the convergent close-coupling method.

  7. COMPREHENSIVE OBSERVATIONS OF THE ULTRAVIOLET SPECTRUM AND IMPROVED ENERGY LEVELS FOR SINGLY IONIZED CHROMIUM (Cr II)

    SciTech Connect

    Sansonetti, Craig J.; Nave, Gillian; Reader, Joseph; Kerber, Florian

    2012-10-15

    We report new observations of the spectrum of singly ionized chromium (Cr II) in the region 1142-3954 A. The spectra were recorded with the National Institute of Standards and Technology 10.7 m normal-incidence vacuum spectrograph and FT700 vacuum ultraviolet Fourier transform spectrometer. More than 3600 lines are classified as transitions among 283 even and 368 odd levels. The new spectral data are used to re-optimize the energy levels, reducing their uncertainties by a typical factor of 20.

  8. Comprehensive Observations of the Ultraviolet Spectrum and Improved Energy Levels for Singly Ionized Chromium (Cr II)

    NASA Astrophysics Data System (ADS)

    Sansonetti, Craig J.; Nave, Gillian; Reader, Joseph; Kerber, Florian

    2012-10-01

    We report new observations of the spectrum of singly ionized chromium (Cr II) in the region 1142-3954 Å. The spectra were recorded with the National Institute of Standards and Technology 10.7 m normal-incidence vacuum spectrograph and FT700 vacuum ultraviolet Fourier transform spectrometer. More than 3600 lines are classified as transitions among 283 even and 368 odd levels. The new spectral data are used to re-optimize the energy levels, reducing their uncertainties by a typical factor of 20.

  9. Potential Energy Curves and Collisions Integrals of Air Components. 2; Interactions Involving Ionized Atoms

    NASA Technical Reports Server (NTRS)

    Stallcop, James R.; Partridge, Harry; Levin, Eugene; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances in scattering calculations with an emphasis on the accuracy that is obtainable. Results for interactions of the atoms and ionized atoms of nitrogen and oxygen will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.

  10. An equation of state for partially ionized plasmas: The Coulomb contribution to the free energy

    NASA Astrophysics Data System (ADS)

    Kilcrease, D. P.; Colgan, J.; Hakel, P.; Fontes, C. J.; Sherrill, M. E.

    2015-09-01

    We have previously developed an equation of state (EOS) model called ChemEOS (Hakel and Kilcrease, Atomic Processes in Plasmas, Eds., J. Cohen et al., AIP, 2004) for a plasma of interacting ions, atoms and electrons. It is based on a chemical picture of the plasma and is derived from an expression for the Helmholtz free energy of the interacting species. All other equilibrium thermodynamic quantities are then obtained by minimizing this free energy subject to constraints, thus leading to a thermodynamically consistent EOS. The contribution to this free energy from the Coulomb interactions among the particles is treated using the method of Chabrier and Potekhin (Phys. Rev. E 58, 4941 (1998)) which we have adapted for partially ionized plasmas. This treatment is further examined and is found to give rise to unphysical behavior for various elements at certain values of the density and temperature where the Coulomb coupling begins to become significant and the atoms are partially ionized. We examine the source of this unphysical behavior and suggest corrections that produce acceptable results. The sensitivity of the thermodynamic properties and frequency-dependent opacity of iron is examined with and without these corrections. The corrected EOS is used to determine the fractional ion populations and level populations for a new generation of OPLIB low-Z opacity tables currently being prepared at Los Alamos National Laboratory with the ATOMIC code.

  11. Complex time contours in tunnel ionization and low-energy structures

    NASA Astrophysics Data System (ADS)

    Pisanty, Emilio; Ivanov, Misha

    2015-03-01

    In tunnel ionization, a strong low-frequency laser field removes an electron from an atom by setting up a slowly-varying potential energy barrier that the electron can tunnel through. During its subsequent oscillations in the laser field, the electron can revisit the neighbourhood of the remaining ion one or more times. Frequently, this is a soft recollision which affects the momentum distribution, although more substantial effects can happen. We use the Analytical R-Matrix theory to investigate the effect of these soft recollisions, focusing on low drift momenta, where the laser-induced trajectory has a turning point near the nucleus. Our framework provides a complex-valued trajectory perspective on the electron propagation, from first principles. We show that the presence of the Coulomb interaction, which is responsible for the soft recollisions, forbids certain common choices of contour within the complex time plane, and we describe an algorithm for safely circumventing the associated branch cuts. We find quantum analogues to the classical turning points near the ion, and we investigate their relation to the recently-discovered low-energy and very-low-energy structures in above-threshold ionization. We acknowledge funding from CONACYT (Mexico) and the MC-ITN CORINF network.

  12. An equation of state for partially ionized plasmas: The Coulomb contribution to the free energy

    DOE PAGES

    Kilcrease, D. P.; Colgan, J.; Hakel, P.; ...

    2015-06-20

    We have previously developed an equation of state (EOS) model called ChemEOS (Hakel and Kilcrease, Atomic Processes in Plasmas, Eds., J. Cohen et al., AIP, 2004) for a plasma of interacting ions, atoms and electrons. It is based on a chemical picture of the plasma and is derived from an expression for the Helmholtz free energy of the interacting species. All other equilibrium thermodynamic quantities are then obtained by minimizing this free energy subject to constraints, thus leading to a thermodynamically consistent EOS. The contribution to this free energy from the Coulomb interactions among the particles is treated using themore » method of Chabrier and Potekhin (Phys. Rev. E 58, 4941 (1998)) which we have adapted for partially ionized plasmas. This treatment is further examined and is found to give rise to unphysical behavior for various elements at certain values of the density and temperature where the Coulomb coupling begins to become significant and the atoms are partially ionized. We examine the source of this unphysical behavior and suggest corrections that produce acceptable results. The sensitivity of the thermodynamic properties and frequency-dependent opacity of iron is examined with and without these corrections. Lastly, the corrected EOS is used to determine the fractional ion populations and level populations for a new generation of OPLIB low-Z opacity tables currently being prepared at Los Alamos National Laboratory with the ATOMIC code.« less

  13. An equation of state for partially ionized plasmas: The Coulomb contribution to the free energy

    SciTech Connect

    Kilcrease, D. P.; Colgan, J.; Hakel, P.; Fontes, C. J.; Sherrill, M. E.

    2015-06-20

    We have previously developed an equation of state (EOS) model called ChemEOS (Hakel and Kilcrease, Atomic Processes in Plasmas, Eds., J. Cohen et al., AIP, 2004) for a plasma of interacting ions, atoms and electrons. It is based on a chemical picture of the plasma and is derived from an expression for the Helmholtz free energy of the interacting species. All other equilibrium thermodynamic quantities are then obtained by minimizing this free energy subject to constraints, thus leading to a thermodynamically consistent EOS. The contribution to this free energy from the Coulomb interactions among the particles is treated using the method of Chabrier and Potekhin (Phys. Rev. E 58, 4941 (1998)) which we have adapted for partially ionized plasmas. This treatment is further examined and is found to give rise to unphysical behavior for various elements at certain values of the density and temperature where the Coulomb coupling begins to become significant and the atoms are partially ionized. We examine the source of this unphysical behavior and suggest corrections that produce acceptable results. The sensitivity of the thermodynamic properties and frequency-dependent opacity of iron is examined with and without these corrections. Lastly, the corrected EOS is used to determine the fractional ion populations and level populations for a new generation of OPLIB low-Z opacity tables currently being prepared at Los Alamos National Laboratory with the ATOMIC code.

  14. Ab initio Study on Ionization Energies of 3-Amino-1-propanol

    NASA Astrophysics Data System (ADS)

    Wang, Ke-dong; Jia, Ying-bin; Lai, Zhen-jiang; Liu, Yu-fang

    2011-06-01

    Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311++G** level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the intramolecular OH···N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molecular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of photoelectron spectra is interpreted.

  15. Radiation and ionization energy loss simulation for the GDH sum rule experiment in Hall-A at Jefferson Lab

    DOE PAGES

    Yan, Xin -Hu; Ye, Yun -Xiu; Chen, Jian -Ping; ...

    2015-07-17

    The radiation and ionization energy loss are presented for single arm Monte Carlo simulation for the GDH sum rule experiment in Hall-A at Jefferson Lab. Radiation and ionization energy loss are discussed formore » $$^{12}C$$ elastic scattering simulation. The relative momentum ratio $$\\frac{\\Delta p}{p}$$ and $$^{12}C$$ elastic cross section are compared without and with radiation energy loss and a reasonable shape is obtained by the simulation. The total energy loss distribution is obtained, showing a Landau shape for $$^{12}C$$ elastic scattering. This simulation work will give good support for radiation correction analysis of the GDH sum rule experiment.« less

  16. Radiation and ionization energy loss simulation for the GDH sum rule experiment in Hall-A at Jefferson Lab

    SciTech Connect

    Yan, Xin -Hu; Ye, Yun -Xiu; Chen, Jian -Ping; Lu, Hai -Jiang; Zhu, Peng -Jia; Jiang, Feng -Jian

    2015-07-17

    The radiation and ionization energy loss are presented for single arm Monte Carlo simulation for the GDH sum rule experiment in Hall-A at Jefferson Lab. Radiation and ionization energy loss are discussed for $^{12}C$ elastic scattering simulation. The relative momentum ratio $\\frac{\\Delta p}{p}$ and $^{12}C$ elastic cross section are compared without and with radiation energy loss and a reasonable shape is obtained by the simulation. The total energy loss distribution is obtained, showing a Landau shape for $^{12}C$ elastic scattering. This simulation work will give good support for radiation correction analysis of the GDH sum rule experiment.

  17. Ionization energies and term energies of the ground states 1s22s of lithium-like systems

    NASA Astrophysics Data System (ADS)

    Li, Jin-Ying; Wang, Zhi-Wen

    2014-01-01

    We extend the Hamiltonian method of the full-core plus correlation (FCPC) by minimizing the expectation value to calculate the non-relativistic energies and the wave functions of 1s22s states for the lithium-like systems from Z = 41 to 50. The mass-polarization and the relativistic corrections including the kinetic-energy correction, the Darwin term, the electron—electron contact term, and the orbit—orbit interaction are calculated perturbatively as first-order correction. The contribution from quantum electrodynamic (QED) is also explored by using the effective nuclear charge formula. The ionization potential and term energies of the ground states 1s22s are derived and compared with other theoretical calculation results. It is shown that the FCPC methods are also effective for theoretical calculation of the ionic structure for high nuclear ion of lithium-like systems.

  18. Adiabatically implementing quantum gates

    SciTech Connect

    Sun, Jie; Lu, Songfeng Liu, Fang

    2014-06-14

    We show that, through the approach of quantum adiabatic evolution, all of the usual quantum gates can be implemented efficiently, yielding running time of order O(1). This may be considered as a useful alternative to the standard quantum computing approach, which involves quantum gates transforming quantum states during the computing process.

  19. Cross sections for ionization of tetrahydrofuran by protons at energies between 300 and 3000 keV

    NASA Astrophysics Data System (ADS)

    Wang, Mingjie; Rudek, Benedikt; Bennett, Daniel; de Vera, Pablo; Bug, Marion; Buhr, Ticia; Baek, Woon Yong; Hilgers, Gerhard; Rabus, Hans

    2016-05-01

    Double-differential cross sections for ionization of tetrahydrofuran by protons with energies from 300 to 3000 keV were measured at the Physikalisch-Technische Bundesanstalt ion accelerator facility. The electrons emitted at angles between 15∘ and 150∘ relative to the ion-beam direction were detected with an electrostatic hemispherical electron spectrometer. Single-differential and total ionization cross sections have been derived by integration. The experimental results are compared to the semiempirical Hansen-Kocbach-Stolterfoht model as well as to the recently reported method based on the dielectric formalism. The comparison to the latter showed good agreement with experimental data in a broad range of emission angles and energies of secondary electrons. The scaling property of ionization cross sections for tetrahydrofuran was also investigated. Compared to molecules of different size, the ionization cross sections of tetrahydrofuran were found to scale with the number of valence electrons at large impact parameters.

  20. Spectrum and energy levels of quadruply-ionized molybdenum (Mo V)

    NASA Astrophysics Data System (ADS)

    Reader, Joseph; Tauheed, Ahmad

    2015-07-01

    The spectrum of quadruply-ionized molybdenum Mo V was observed from 200 to 4700 Å with sliding spark discharges on 10.7 m normal- and grazing-incidence spectrographs. The existing analyses of this spectrum (Tauheed et al 1985 Phys. Scr. 31 369; Cabeza et al 1986 Phys. Scr. 34 223) were extended to include the 5s2, 5p2, 5s5d, 5s6s, 4d5f, and 4d5g configurations as well as the missing 3H6 level of 4d4f and about 75 levels of the core-excited configuration 4p54d3. The values of the 4d5d 1S0, 5s5p 1P1, and 4d6p 3P0 levels were revised. There are now about 900 lines classified as transitions between 66 even parity and 191 odd parity energy levels. Of these, about 600 lines and 130 levels are new. From the optimized energy level values, Ritz-type wavelengths were determined for about 380 lines, with uncertainties varying from 0.0003 to 0.002 Å. The observed configurations were theoretically interpreted by means of Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels. The fitted parameters were used to calculate oscillator strengths for all classified lines. A few unclassified lines and undesignated levels are also given. An improved value for the ionization energy was obtained by combining the observed energy of the 4d5g configuration with an ab initio calculation of its term value. The adopted value is 438 900 ± 150 cm-1 (54.417 ± 0.019 eV).

  1. Direct determination of the ionization energies of FeO and CuO with VUV radiation.

    PubMed

    Metz, Ricardo B; Nicolas, Christophe; Ahmed, Musahid; Leone, Stephen R

    2005-09-15

    Photoionization efficiency curves were measured for gas-phase FeO and CuO using tunable vacuum-ultraviolet radiation at the Advanced Light Source. The molecules are prepared using laser ablation of a metal-oxide powder in a novel high-repetition-rate source and are thermally moderated in a supersonic expansion. These measurements provide the first directly measured ionization energy for CuO, IE(CuO)=9.41 +/- 0.01 eV. The direct measurement also gives a greatly improved ionization energy for FeO, IE(FeO) = 8.56 +/- 0.01 eV. The ionization energy connects the dissociation energies of the neutral and cation, leading to a refined bond strength for the FeO cation: D0(Fe(+)-O)=3.52 +/- 0.02 eV. A dramatic increase in the photoionization cross section at energies of 0.36 eV above the threshold ionization energy is assigned to autoionization and direct ionization involving one or more low-lying quartet states of FeO+. The interaction between the sextet ground state and low-lying quartet states of FeO+ is key to understanding the oxidation of hydrogen and methane by FeO+, and these experiments provide the first experimental observation of the low-lying quartet states of FeO+.

  2. Adiabatic and Non-adiabatic quenches in a Spin-1 Bose Einstein Condensate

    NASA Astrophysics Data System (ADS)

    Boguslawski, Matthew; Hebbe Madhusudhana, Bharath; Anquez, Martin; Robbins, Bryce; Barrios, Maryrose; Hoang, Thai; Chapman, Michael

    2016-05-01

    A quantum phase transition (QPT) is observed in a wide range of phenomena. We have studied the dynamics of a spin-1 ferromagnetic Bose-Einstein condensate for both adiabatic and non-adiabatic quenches through a QPT. At the quantum critical point (QCP), finite size effects lead to a non-zero gap, which makes an adiabatic quench possible through the QPT. We experimentally demonstrate such a quench, which is forbidden at the mean field level. For faster quenches through the QCP, the vanishing energy gap causes the reaction timescale of the system to diverge, preventing the system from adiabatically following the ground state. We measure the temporal evolution of the spin populations for different quench speeds and determine the exponents characterizing the scaling of the onset of excitations, which are in good agreement with the predictions of Kibble-Zurek mechanism.

  3. Direct Determination of the Ionization Energies of PtC, PtO, and PtO2 with VUVRadiation

    SciTech Connect

    Citir, Murat; Metz, Ricardo B.; Belau, Leonid; Ahmed, Musahid

    2008-07-21

    Photoionization efficiency curves were measured for gas-phase PtC, PtO, and PtO2 using tunable vacuum ultraviolet (VUV) radiation at the Advanced Light Source. The molecules were prepared by laser ablation of a platinum tube, followed by reaction with CH4 or N2O and supersonic expansion. These measurements providethe first directly measured ionization energy for PtC, IE(PtC) = 9.45 +- 0.05 eV. The direct measurement also gives greatly improved ionization energies for the platinum oxides, IE(PtO) = 10.0 +- 0.1 eV and IE(PtO2) = 11.35 +- 0.05 eV. The ionization energy connects the dissociation energies of the neutral and cation, leading to greatly improved 0 K bond dissociation energies for the neutrals: D0(Pt-C) = 5.95 +- 0.07 eV, D0(Pt-O)= 4.30 +- 0.12 eV, and D0(OPt-O) = 4.41 +- 0.13 eV, as well as enthalpies of formation for the gas-phase molecules Delta H0 f,0(PtC(g)) = 701 +- 7 kJ/mol, Delta H0f,0(PtO(g)) = 396 +- 12 kJ/mol, and Delta H0f,0(PtO2(g)) = 218 +- 11 kJ/mol. Much of the error in previous Knudsen cell measurements of platinum oxide bond dissociation energies is due to the use of thermodynamic second law extrapolations. Third law values calculated using statistical mechanical thermodynamic functions are in much better agreement with values obtained from ionization energies and ion energetics. These experiments demonstrate that laser ablation production with direct VUV ionization measurements is a versatile tool to measure ionization energies and bond dissociation energies for catalytically interesting species such as metal oxides and carbides.

  4. Low-energy ionization cooling of ions for beta beam sources

    SciTech Connect

    Neuffer, David; /Fermilab

    2007-10-01

    Rubbia et al.[1] have recently suggested that multiturn passage of a low-energy ion beam (v/c {approx_equal} 0.1) through a low-Z target can be used in the production of ions useable for beta-beam sources and that ionization cooling techniques can increase the circulating beam lifetime and thus enhance that production. Some parameters in their initial discussion are somewhat optimistic, and the conditions for 3-D cooling are not completely developed. In the present paper we reconsider some features of the scenarios and suggest some variations that may be more practical. While 3-D cooling is possible at these energies, mixing of longitudinal motion with both horizontal and vertical motion is necessary to obtain simultaneous cooling in all dimensions; we suggest lattice variations that would be needed. Direct and reverse kinematics are described and explored.

  5. Lookup tables to compute high energy cosmic ray induced atmospheric ionization and changes in atmospheric chemistry

    SciTech Connect

    Atri, Dimitra; Melott, Adrian L.; Thomas, Brian C. E-mail: melott@ku.edu

    2010-05-01

    A variety of events such as gamma-ray bursts and supernovae may expose the Earth to an increased flux of high-energy cosmic rays, with potentially important effects on the biosphere. Existing atmospheric chemistry software does not have the capability of incorporating the effects of substantial cosmic ray flux above 10 GeV. An atmospheric code, the NASA-Goddard Space Flight Center two-dimensional (latitude, altitude) time-dependent atmospheric model (NGSFC), is used to study atmospheric chemistry changes. Using CORSIKA, we have created tables that can be used to compute high energy cosmic ray (10 GeV–1 PeV) induced atmospheric ionization and also, with the use of the NGSFC code, can be used to simulate the resulting atmospheric chemistry changes. We discuss the tables, their uses, weaknesses, and strengths.

  6. Energy-Dependent Ionization States of Shock-Accelerated Particles in the Solar Corona

    NASA Technical Reports Server (NTRS)

    Reames, Donald V.; Ng, C. K.; Tylka, A. J.

    2000-01-01

    We examine the range of possible energy dependence of the ionization states of ions that are shock-accelerated from the ambient plasma of the solar corona. If acceleration begins in a region of moderate density, sufficiently low in the corona, ions above about 0.1 MeV/amu approach an equilibrium charge state that depends primarily upon their speed and only weakly on the plasma temperature. We suggest that the large variations of the charge states with energy for ions such as Si and Fe observed in the 1997 November 6 event are consistent with stripping in moderately dense coronal. plasma during shock acceleration. In the large solar-particle events studied previously, acceleration occurs sufficiently high in the corona that even Fe ions up to 600 MeV/amu are not stripped of electrons.

  7. Displacement damage and predicted non-ionizing energy loss in GaAs

    NASA Astrophysics Data System (ADS)

    Gao, Fei; Chen, Nanjun; Hernandez-Rivera, Efrain; Huang, Danhong; LeVan, Paul D.

    2017-03-01

    Large-scale molecular dynamics (MD) simulations, along with bond-order interatomic potentials, have been applied to study the defect production for lattice atom recoil energies from 500 eV to 20 keV in gallium arsenide (GaAs). At low energies, the most surviving defects are single interstitials and vacancies, and only 20% of the interstitial population is contained in clusters. However, a direct-impact amorphization in GaAs occurs with a high degree of probability during the cascade lifetime for Ga PKAs (primary knock-on atoms) with energies larger than 2 keV. The results reveal a non-linear defect production that increases with the PKA energy. The damage density within a cascade core is evaluated, and used to develop a model that describes a new energy partition function. Based on the MD results, we have developed a model to determine the non-ionizing energy loss (NIEL) in GaAs, which can be used to predict the displacement damage degradation induced by space radiation on electronic components. The calculated NIEL predictions are compared with the available data, thus validating the NIEL model developed in this study.

  8. On adiabatic invariant in generalized Galileon theories

    SciTech Connect

    Ema, Yohei; Jinno, Ryusuke; Nakayama, Kazunori; Mukaida, Kyohei E-mail: jinno@hep-th.phys.s.u-tokyo.ac.jp E-mail: kazunori@hep-th.phys.s.u-tokyo.ac.jp

    2015-10-01

    We consider background dynamics of generalized Galileon theories in the context of inflation, where gravity and inflaton are non-minimally coupled to each other. In the inflaton oscillation regime, the Hubble parameter and energy density oscillate violently in many cases, in contrast to the Einstein gravity with minimally coupled inflaton. However, we find that there is an adiabatic invariant in the inflaton oscillation regime in any generalized Galileon theory. This adiabatic invariant is useful in estimating the expansion law of the universe and also the particle production rate due to the oscillation of the Hubble parameter.

  9. Photoelectron angular distributions of H ionization in low energy regime: Comparison between different potentials

    NASA Astrophysics Data System (ADS)

    Song, Shu-Na; Liang, Hao; Peng, Liang-You; Jiang, Hong-Bing

    2016-09-01

    We theoretically investigate the low energy part of the photoelectron spectra in the tunneling ionization regime by numerically solving the time-dependent Schrdinger equation for different atomic potentials at various wavelengths. We find that the shift of the first above-threshold ionization (ATI) peak is closely related to the interferences between electron wave packets, which are controlled by the laser field and largely independent of the potential. By gradually changing the short-range potential to the long-range Coulomb potential, we show that the long-range potential’s effect is mainly to focus the electrons along the laser’s polarization and to generate the spider structure by enhancing the rescattering process with the parent ion. In addition, we find that the intermediate transitions and the Rydberg states have important influences on the number and the shape of the lobes near the threshold. Project supported by the National Natural Science Foundation of China (Grant Nos. 11322437 and 11574010) and the National Basic Research Program of China (Grant No. 2013CB922402).

  10. Comprehensive Wavelengths, Energy Levels, and Hyperfine Structure Parameters of Singly-Ionized Iron-Group Elements

    NASA Astrophysics Data System (ADS)

    Nave, Gillian

    We propose to measure wavelengths, energy levels, and hyperfine structure parameters of Ni II, Mn II, Sc II and other singly-ionized iron-group elements, covering the wavelength range 80 nm to 5500 nm. We shall use archival data from spectrometers at NIST and Kitt Peak National Observatory for spectra above 140 nm. Additional experimental observations will be taken if needed using Fourier transform spectrometers at NIST. Spectra will be taken using our normal incidence grating spectrograph to provide better sensitivity than the FT spectra and to extend the wavelength range down to 80 nm. We aim to produce a comprehensive description of the spectra of all singly-ionized iron- group elements. The wavelength uncertainty of the strong lines will be better than 1 part in 10^7. For most singly-ionized iron-group elements available laboratory data have uncertainties an order of magnitude larger than astronomical observations over wide spectra ranges. Some of these laboratory measurements date back to the 1960's. Since then, Fourier transform spectroscopy has made significant progress in improving the accuracy and quantity of data in the UV-vis-IR region, but high quality Fourier transform spectra are still needed for Mn II, Ni II and Sc II. Fourier transform spectroscopy has low sensitivity in the VUV region and is limited to wavelengths above 140 nm. Spectra measured with high-resolution grating spectrographs are needed in this region in order to obtain laboratory data of comparable quality to the STIS and COS spectrographs on the Hubble Space Telescope. Currently, such data exist only for Fe II and Cr II. Lines of Sc II, V II, and Mn II show hyperfine structure, but hyperfine structure parameters have been measured for relatively few lines of these elements. Significant errors can occur if hyperfine structure is neglected when abundances are determined from stellar spectra. Measurements of hyperfine structure parameters will be made using Fourier transform spectroscopy

  11. Generation of a pair of photons through the three-body dissociation of a multiply excited water molecule around the double ionization potential

    NASA Astrophysics Data System (ADS)

    Odagiri, Takeshi; Nakano, Motoyoshi; Tanabe, Takehiko; Kumagai, Yoshiaki; Suzuki, Isao H.; Kouchi, Noriyuki

    2009-11-01

    The cross sections for the generation of a photon-pair from excited fragments in photoexcitation of H2O have been measured as a function of incident photon energy. The multiply excited states of H2O have been observed even above the adiabatic double ionization potential.

  12. Energy levels of neutral and singly ionized berkelium, /sup 249/Bk I and II

    SciTech Connect

    Worden, E.F.; Conway, J.G.; Blaise, J.

    1987-09-01

    Energy-level analyses of the observed emission spectrum of berkelium have yielded 179 odd and 186 even levels of neutral berkelium Bk I, and 42 odd and 117 even levels of singly ionized berkelium Bk II. The levels are tabulated with the J value, the g value, the configuration and hyperfine constants A and B, and the width given for many of the levels. The ground states of Bk I and Bk II are (Rn)5f/sup 9/7s/sup 2/ /sup 6/H/sup 0//sub 15/2/ and (Rn)5f/sup 9/7s /sup 7/H/sup 0//sub 8/, respectively. A table lists the lowest level of each identified electronic configuration of Bk I and Bk II.

  13. Dynamics of transfer ionization in p -He collisions at intermediate energies

    NASA Astrophysics Data System (ADS)

    Guo, D. L.; Ma, X.; Zhang, S. F.; Zhu, X. L.; Feng, W. T.; Zhang, R. T.; Gao, Y.; Hai, B.; Zhang, M.; Qian, D. B.; Yan, S.; Zhang, P.

    2017-02-01

    We have performed a kinematically complete experiment for transfer ionization, i.e., the capture of one target electron by the projectile accompanied by the ejection of a second electron, for 50-100 keV p -He collisions by means of a reaction microscope. It was found that the electron momentum distribution projected onto the scattering plane is consistent with the prediction of an independent two-step mechanism involving a binary encounter. The deviation of the electron momentum distribution from the ideal binary ridge is attributed to binding energy effects and the interaction between the electron and the residual recoil ion. The good agreement between our measurements with the dynamic-screening classical trajectory Monte-Carlo calculations strongly suggests that electron-electron correlations play an important role in this two-electron process.

  14. Detection of High Energy Cosmic Rays with Advanced Thin Ionization Calorimeter, ATIC

    NASA Technical Reports Server (NTRS)

    Adams, J. H.; Ahn, E. J.; Ahn, H. S.; Bashindzhagyan, G.; Case, G.; Chang, J.; Christl, M.; Ellison, S.; Fazely, A. R.; Ganel, O.

    2002-01-01

    The author presents preliminary results of the first flight of the Advanced Thin Ionization Calorimeter (ATIC). ATIC is a multiple, long duration balloon flight, investigation for the study of cosmic ray spectra from below 50 GeV to near 100 TeV total energy, using a fully active Bismuth Germanate (BGO) calorimeter. It is equipped with the first large area mosaic of small fully depleted silicon detector pads capable of charge identification of cosmic rays from H to Fe. As a redundancy check for the charge identification and a coarse particle tracking system, three projective layers of x-y scintillator hodoscopes were employed, above, in the center and below a Carbon interaction 'target'.

  15. Towards More Accurate Measurements of the Ionization Energy of Molecular Hydrogen

    NASA Astrophysics Data System (ADS)

    Sprecher, D.; Beyer, M.; Liu, J.; Merkt, F.; Salumbides, E.; Eikema, K. S. E.; Ubachs, W.; Jungen, Ch.

    2013-06-01

    With two electrons and two protons, molecular hydrogen is the simplest molecule displaying all features of a chemical bond. H_2 is therefore a fundamental system for testing molecular quantum mechanics and quantum electrodynamics in molecules. The test can be performed by comparing measured and calculated intervals between different rovibronic states of H_2. Two further quantities that can be used for this test are the dissociation and ionization energies of H_2, and considerable efforts have been invested over more than 80 years to improve the precision and accuracy of experimental and theoretical determination of these two quantities. The current status of the comparison is that the theoretical and experimental values of the ionization and dissociation energies of H_2 agree within the combined uncertainty of 30 MHz (see also). The factors currently limiting the precision of the experimental determination will be discussed and the strategies that are being implemented towards overcoming these limitations will be presented. A long-term goal is to achieve a precision of better than 15 kHz, which is the ultimate limit imposed on the accuracy of the theoretical determination by the current uncertainty of the proton-to-electron mass ratio. E. J. Salumbides, G. D. Dickenson, T. I. Ivanov and W. Ubachs, {Phys. Rev. Lett.} 107 (4), 043005 (2011). K. Piszczatowski, G. Lach, M. Przybytek, J. Komasa, K. Pachuckiand and B. Jeziorski, {J. Chem. Theory Comput.} 5 (11), 3039 (2009). J. Liu, E. J. Salumbides, U. Hollenstein, J. C. J. Koelemeij, K. S. E. Eikema, W. Ubachs and F. Merkt, {J. Chem. Phys.} 130 (17), 174306 (2009). D. Sprecher, Ch. Jungen, W. Ubachs and F. Merkt, {Faraday Discuss.} 150, 51 (2011).

  16. Electron ionization cross-section calculations for liquid water at high impact energies

    NASA Astrophysics Data System (ADS)

    Bousis, C.; Emfietzoglou, D.; Hadjidoukas, P.; Nikjoo, H.; Pathak, A.

    2008-04-01

    Cross-sections for the ionization of liquid water is perhaps the most essential set of data needed for modeling electron transport in biological matter. The complexity of ab initio calculations for any multi-electron target has led to largely heuristic semi-empirical models which take advantage elements of the Bethe, dielectric and binary collision theories. In this work we present various theoretical models for calculating total ionization cross-sections (TICSs) for liquid water over the 10 keV-1 MeV electron energy range. In particular, we extend our recent dielectric model calculations for liquid water to relativistic energies using both the appropriate kinematic corrections and the transverse part. Comparisons are made with widely used atomic and molecular TICS models such as those of Khare and co-workers, Kim-Rudd, Deutsch-Märk, Vriens and Gryzinski. The required dipole oscillator strength was provided by our recent optical-data model which is based on the latest experimental data for liquid water. The TICSs computed by the above models differ by up to 40% from the dielectric results. The best agreement (to within ∼10%) was obtained by Khare's original model and an approximate form of Gryzinski's model. In contrast, the binary-encounter-dipole (BED) models of both Kim-Rudd and Khare and co-workers resulted in ∼10-20% higher TICS values, while discrepancies increased to ∼30-40% when their simpler binary-encounter-Bethe (BEB) versions were used. Finally, we discuss to what extent the accuracy of the TICS is indicative of the reliability of the underlying differential cross-sections.

  17. Mass-Analyzed Threshold Ionization of LaO2

    NASA Astrophysics Data System (ADS)

    Wu, Lu; Zhang, Changhua; Krasnokutski, Sergiy; Yang, Dong-Sheng

    2010-06-01

    Lanthanum oxide, LaO2, is produced in a pulsed laser-vaporization metal-cluster source and studied by mass-analyzed threshold ionization (MATI) spectroscopy. From the MATI spectrum, the adiabatic ionization energy of LaO2 is determined to be 40134 (5) Cm-1 or 4.976 (6) eV, and La+-O stretching and O-La+-O bending frequencies are measured as 656 and 120 Cm-1. The measured ionization energy is about 3.0 eV lower than the value predicted by recent high-level ab initio calculations. In this talk, we will discuss the discrepancy between the experiment and theory and the electronic transition observed in our experiment. T. K. Todorova, I. Infante, L. Gagliardi, and J. M. Dyke, J. Phys. Chem. A 112, 7825 (2008).

  18. Uncovering the Spectral Energy Distribution in Active Galaxies Using High Ionization Mid-Infrared Emission Lines

    NASA Technical Reports Server (NTRS)

    Melendez, M.; Kraemer, S. B.; Weaver, K. A.; Mushotzky, R. F.

    2011-01-01

    The shape of the spectral energy distribution of active galaxies in the EUV soft X-ray band (13.6 eV to 1 keV) is uncertain because obscuration by dust and gas can hamper our view of the continuum. To investigate the shape of the spectral energy distribution in this energy band, we have generated a set of photoionization models which reproduce the small dispersion found in correlations between high-ionization mid-infrared emission lines in a sample of hard X-ray selected AGN. Our calculations show that a broken power-law continuum model is sufficient to reproduce the [Ne V]14.32 microns/[Ne III], [Ne V]24.32 microns/[O IV]25.89 micron and [O IV] 25.89 microns/[Ne III] ratios, and does not require the addition of a "big bump" EUV model component. We constrain the EUV-soft X-ray slope, alpha(sub i), to be between 1.5 - 2.0 and derive a best fit of alpha(sub i) approx. 1.9 for Seyfert 1 galaxies, consistent with previous studies of intermediate redshift quasars. If we assume a blue bump model, most sources in our sample have derived temperatures between T(sub BB) = 10(exp 5.18) K to 10(exp 5.7) K, suggesting that the peak of this component spans a large range of energies extending from approx. (Lambda)600 A to > (Lambda)1900 A. In this case, the best fitting peak energy that matches the mid-infrared line ratios of Seyfert 1 galaxies occurs between approx. (Lambda)700-(Lambda)1000 A. Despite the fact that our results do not rule out the presence of an EUV bump, we conclude that our power-law model produces enough photons with energies > 4 Ry to generate the observed amount of mid-infrared emission in our sample of BAT AGN.

  19. Indirect dark matter signatures in the cosmic dark ages. II. Ionization, heating, and photon production from arbitrary energy injections

    NASA Astrophysics Data System (ADS)

    Slatyer, Tracy R.

    2016-01-01

    Any injection of electromagnetically interacting particles during the cosmic dark ages will lead to increased ionization, heating, production of Lyman-α photons and distortions to the energy spectrum of the cosmic microwave background, with potentially observable consequences. In this paper we describe numerical results for the low-energy electrons and photons produced by the cooling of particles injected at energies from keV to multi-TeV scales, at arbitrary injection redshifts (but focusing on the post-recombination epoch). We use these data, combined with existing calculations modeling the cooling of these low-energy particles, to estimate the resulting contributions to ionization, excitation and heating of the gas, and production of low-energy photons below the threshold for excitation and ionization. We compute corrected deposition-efficiency curves for annihilating dark matter, and demonstrate how to compute equivalent curves for arbitrary energy-injection histories. These calculations provide the necessary inputs for the limits on dark matter annihilation presented in the accompanying paper I, but also have potential applications in the context of dark matter decay or deexcitation, decay of other metastable species, or similar energy injections from new physics. We make our full results publicly available at http://nebel.rc.fas.harvard.edu/epsilon, to facilitate further independent studies. In particular, we provide the full low-energy electron and photon spectra, to allow matching onto more detailed codes that describe the cooling of such particles at low energies.

  20. Energy-sharing (e ,2 e ) collisions: Ionization of the inert gases in the perpendicular plane

    NASA Astrophysics Data System (ADS)

    Miller, F. K.; Walters, H. R. J.; Whelan, Colm T.

    2015-01-01

    The triple differential cross section for ionization of the inert gases He, Ne, Ar, Kr, and Xe in energy-sharing perpendicular plane geometry is investigated. Encouraging agreement with recent experiments is found using the distorted-wave Born approximation (DWBA). Mechanisms are discussed which explain the He and Ne data but which seem to be masked by the greater distortion effects in the heavier targets. The inclusion of postcollisional interaction is explored using Gamow, Ne e, and Ward-Macek, Me e, factors. While both help to improve the shape of the cross section for He and Ne at the lower energies, they are not successful for the other targets, and both factors prove to be too strong for all the inert gases with increasing impact energy. It is well known that Ne e destroys normalization. Comparing DWBA +Me e results with some absolute experimental points at 1 and 2 eV indicates that it is also not to be trusted on normalization. An interesting situation with Ar is highlighted near 25 eV, where the cross section may be tending towards a strong interference minimum or zero.

  1. Three-dimensional Čerenkov tomography of energy deposition from ionizing radiation beams.

    PubMed

    Glaser, Adam K; Voigt, William H A; Davis, Scott C; Zhang, Rongxiao; Gladstone, David J; Pogue, Brian W

    2013-03-01

    Since its discovery during the 1930s the Čerenkov effect (light emission from charged particles traveling faster than the local speed of light in a dielectric medium) has been paramount in the development of high-energy physics research. The ability of the emitted light to describe a charged particle's trajectory, energy, velocity, and mass has allowed scientists to study subatomic particles, detect neutrinos, and explore the properties of interstellar matter. However, to our knowledge, all applications of the process to date have focused on the identification of particles themselves, rather than their effect upon the surroundings through which they travel. Here we explore a novel application of the Čerenkov effect for the recovery of the spatial distribution of ionizing radiation energy deposition in a medium and apply it to the issue of dose determination in medical physics. By capturing multiple projection images of the Čerenkov light induced by a medical linear accelerator x-ray photon beam, we demonstrate the successful three-dimensional tomographic reconstruction of the imparted dose distribution.

  2. Radiation and ionization energy loss simulation for the GDH sum rule experiment in Hall-A at Jefferson Lab

    NASA Astrophysics Data System (ADS)

    Yan, Xin-Hu; Ye, Yun-Xiu; Chen, Jian-Ping; Lu, Hai-Jiang; Zhu, Peng-Jia; Jiang, Feng-Jian

    2015-07-01

    The radiation and ionization energy loss are presented for single arm Monte Carlo simulation for the GDH sum rule experiment in Hall-A at the Jefferson Lab. Radiation and ionization energy loss are discussed for 12C elastic scattering simulation. The relative momentum ratio \\frac{{Δ p}}{p} and 12C elastic cross section are compared without and with radiative energy loss and a reasonable shape is obtained by the simulation. The total energy loss distribution is obtained, showing a Landau shape for 12C elastic scattering. This simulation work will give good support for radiation correction analysis of the GDH sum rule experiment. Supported by National Natural Science Foundation of China (11135002, 11275083), US Department of Energy contract DE-AC05-84ER-40150 under which Jefferson Science Associates operates the Thomas Jefferson National Accelerator Facility and Natural Science Foundation of An'hui Educational Committee (KJ2012B179)

  3. Nonadiabatic dynamics of floppy hydrogen bonded complexes: the case of the ionized ammonia dimer.

    PubMed

    Chalabala, Jan; Slavíček, Petr

    2016-07-27

    In the case of the ammonia dimer, we address the following questions: how ultrafast ionization dynamics is controlled by hydrogen bonding and whether we can control the products via selective ionization of a specific electron. We use quantum chemical calculations and ab initio non-adiabatic molecular dynamics simulations to model the femtosecond dynamics of the ammonia dimer upon ionization. The role of nuclear quantum effects and thermal fluctuations in predicting the structure of the dimer is emphasized; it is shown that the minimum energy and vibrationally averaged structures are rather different. The ground state structure subsequently controls the ionization dynamics. We describe reaction pathways, electronic population transfers and reaction yields with respect to ionization from different molecular orbitals. The simulations showed that the ionized ammonia dimer is highly unstable and its decay rate is primarily driven by the position of the electron hole. In the case of ground state ionization (i.e. the HOMO electron is ionized), the decay is likely to be preceded by a proton transfer (PT) channel yielding NH4(+) and NH2˙ fragments. The PT is less intense and slower compared with the ionized water dimer. After ionizing deeper lying electrons, mainly NH3(+)˙ and NH3 fragments are formed. Overall, our results show that the ionization dynamics of the ammonia and water dimers differ due to the nature of the hydrogen bond in these systems.

  4. An interacting adiabatic quantum motor

    NASA Astrophysics Data System (ADS)

    Viola Kusminskiy, Silvia; Bruch, Anton; von Oppen, Felix

    We consider the effect of electron-electron interactions on the performance of an adiabatic quantum motor based on a Thouless pump operating in reverse. We model such a device by electrons in a 1d wire coupled to a slowly moving periodic potential associated with the classical mechanical degree of freedom of the motor. This periodic degree of freedom is set into motion by a bias voltage applied to the 1d electron channel. We investigate the Thouless motor with interacting leads modeled as Luttinger liquids. We show that interactions enhance the energy gap opened by the periodic potential and thus the robustness of the Thouless motor against variations in the chemical potential. We show that the motor degree of freedom can be described as a mobile impurity in a Luttinger liquid obeying Langevin dynamics with renormalized coefficients due to interactions, for which we give explicit expressions.

  5. On Adiabatic Pair Creation

    NASA Astrophysics Data System (ADS)

    Pickl, Peter; Dürr, Detlef

    2008-08-01

    We give here a rigorous proof of the well known prediction of pair creation as it arises from the Dirac equation with an external time dependent potential. Pair creation happens with probability one if the potential changes adiabatically in time and becomes overcritical, which means that an eigenvalue curve (as a function of time) bridges the gap between the negative and positive spectral continuum. The potential can be thought of as being zero at large negative and large positive times. The rigorous treatment of this effect has been lacking since the pioneering work of Beck, Steinwedel and Süßmann [1] in 1963 and Gershtein and Zeldovich [8] in 1970.

  6. KANTBP: A program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

    NASA Astrophysics Data System (ADS)

    Chuluunbaatar, O.; Gusev, A. A.; Abrashkevich, A. G.; Amaya-Tapia, A.; Kaschiev, M. S.; Larsen, S. Y.; Vinitsky, S. I.

    2007-10-01

    A FORTRAN 77 program is presented which calculates energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on the finite interval with homogeneous boundary conditions of the third type. The resulting system of radial equations which contains the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite-element method. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4224 No. of bytes in distributed program, including test data, etc.: 31 232 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: depends on (a) the number of differential equations; (b) the number and order of finite-elements; (c) the number of hyperradial points; and (d) the number of eigensolutions required. Test run requires 30 MB Classification: 2.1, 2.4 External routines: GAULEG and GAUSSJ [W.H. Press, B.F. Flanery, S.A. Teukolsky, W.T. Vetterley, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986] Nature of problem: In the hyperspherical adiabatic

  7. Double L{sub 3}M ionization of Pd induced by impact with medium-energy electrons

    SciTech Connect

    Cao, W.; Dousse, J.-Cl.; Hoszowska, J.; Kayser, Y.; Schenker, J.-L.; Kavcic, M.; Zitnik, M.

    2011-02-15

    The electron-induced L{sub 3}M two-step double ionization cross sections of metallic Pd were determined experimentally for incident electron beam energies ranging from the double ionization threshold up to 18 keV. The double L{sub 3}M ionization cross sections were derived from the intensity ratios (I{sub L{alpha}M}:I{sub L{alpha}}) of the resolved M satellites to the parent diagram lines. The sample was bombarded with monoenergetic electrons from an energy-tunable 20-kV electron gun. The diagram and M-satellite x-ray lines were measured by means of high-resolution x-ray spectroscopy, using a reflection-type von Hamos bent crystal spectrometer. The two-step partial cross sections were determined by subtracting from the measured total double ionization cross sections the contributions due to the shake process and L{sub 1}-L{sub 3}M{sub 4,5} Coster-Kronig transitions. Despite the thick target employed in the present study, the dependence of the two-step cross sections on the incoming electron energy could be derived using a target slice decomposition method. It is shown that the obtained energy dependence can be well reproduced by the semiempirical parametrization model of Pattard and Rost.

  8. Adiabat-shaping in indirect drive inertial confinement fusion

    SciTech Connect

    Baker, K. L.; Robey, H. F.; Milovich, J. L.; Jones, O. S.; Smalyuk, V. A.; Casey, D. T.; MacPhee, A. G.; Pak, A.; Celliers, P. M.; Clark, D. S.; Landen, O. L.; Peterson, J. L.; Berzak-Hopkins, L. F.; Weber, C. R.; Haan, S. W.; Döppner, T. D.; Dixit, S.; Hamza, A. V.; Jancaitis, K. S.; Kroll, J. J.; and others

    2015-05-15

    Adiabat-shaping techniques were investigated in indirect drive inertial confinement fusion experiments on the National Ignition Facility as a means to improve implosion stability, while still maintaining a low adiabat in the fuel. Adiabat-shaping was accomplished in these indirect drive experiments by altering the ratio of the picket and trough energies in the laser pulse shape, thus driving a decaying first shock in the ablator. This decaying first shock is designed to place the ablation front on a high adiabat while keeping the fuel on a low adiabat. These experiments were conducted using the keyhole experimental platform for both three and four shock laser pulses. This platform enabled direct measurement of the shock velocities driven in the glow-discharge polymer capsule and in the liquid deuterium, the surrogate fuel for a DT ignition target. The measured shock velocities and radiation drive histories are compared to previous three and four shock laser pulses. This comparison indicates that in the case of adiabat shaping the ablation front initially drives a high shock velocity, and therefore, a high shock pressure and adiabat. The shock then decays as it travels through the ablator to pressures similar to the original low-adiabat pulses when it reaches the fuel. This approach takes advantage of initial high ablation velocity, which favors stability, and high-compression, which favors high stagnation pressures.

  9. The kinetic energy spectrum of protons produced by the dissociative ionization of H2 by electron impact

    NASA Technical Reports Server (NTRS)

    Khakoo, M. A.; Srivastava, S. K.

    1985-01-01

    The kinetic energy spectra of protons resulting from the dissociative ionization of H2 by electron impact have been measured for electron impact energies from threshold (approximately 17 eV) to 160 eV at 90 deg and 30 deg detection angles, using a crossed-beam experimental arrangement. To check reliability, two separate proton energy analysis methods have been employed, i.e., a time-of-flight proton energy analysis and an electrostatic hemispherical energy analyzer. The present results are compared with previous measurements.

  10. Relation between molecule ionization energy, film thickness and morphology of two indandione derivatives thin films

    NASA Astrophysics Data System (ADS)

    Grzibovskis, Raitis; Vembris, Aivars; Pudzs, Kaspars

    2016-08-01

    Nowadays most organic devices consist of thin (below 100 nm) layers. Information about the morphology and energy levels of thin films at such thickness is essential for the high efficiency devices. In this work we have investigated thin films of 2-(4-[N,N-dimethylamino]-benzylidene)-indene-1,3-dione (DMABI) and 2-(4-(bis(2-(trityloxy)ethyl)amino)benzylidene)-2H-indene-1,3-dione (DMABI-6Ph). DMABI-6Ph is the same DMABI molecule with attached bulky groups which assist formation of amorphous films from solutions. Polycrystalline structure was obtained for the DMABI thin films prepared by thermal evaporation in vacuum and amorphous structure for the DMABI-6Ph films prepared by spin-coating method. Images taken by SEM showed separate crystals or islands at the thickness of the samples below 100 nm. The ionization energy of the studied compounds was determined using photoemission yield spectroscopy. A vacuum level shift of 0.40 eV was observed when ITO electrode was covered with the thin film of the organic compound. Despite of the same active part of the investigated molecules the ITO/DMABI interface is blocking electrons while ITO/DMABI-6Ph interface is blocking holes.

  11. Quantitatively identical orientation-dependent ionization energy and electron affinity of diindenoperylene

    SciTech Connect

    Han, W. N.; Yonezawa, K.; Makino, R.; Kato, K.; Hinderhofer, A.; Ueno, N.; Kera, S.; Murdey, R.; Shiraishi, R.; Yoshida, H.; Sato, N.

    2013-12-16

    Molecular orientation dependences of the ionization energy (IE) and the electron affinity (EA) of diindenoperylene (DIP) films were studied by using ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. The molecular orientation was controlled by preparing the DIP films on graphite and SiO{sub 2} substrates. The threshold IE and EA of DIP thin films were determined to be 5.81 and 3.53 eV for the film of flat-lying DIP orientation, respectively, and 5.38 and 3.13 eV for the film of standing DIP orientation, respectively. The result indicates that the IE and EA for the flat-lying film are larger by 0.4 eV and the frontier orbital states shift away from the vacuum level compared to the standing film. This rigid energy shift is ascribed to a surface-electrostatic potential produced by the intramolecular polar bond (>C{sup −}-H{sup +}) for standing orientation and π-electron tailing to vacuum for flat-lying orientation.

  12. Effects of EOS adiabat on hot spot dynamics

    NASA Astrophysics Data System (ADS)

    Cheng, Baolian; Kwan, Thomas; Wang, Yi-Ming; Batha, Steven

    2013-10-01

    Equation of state (EOS) and adiabat of the pusher play significant roles in the dynamics and formation of the hot spot of an ignition capsule. For given imploding energy, they uniquely determine the partition of internal energy, mass, and volume between the pusher and the hot spot. In this work, we apply the new scaling laws recently derived by Cheng et al. to the National Ignition Campaign (NIC) ignition capsules and study the impacts of EOS and adiabat of the pusher on the hot spot dynamics by using the EOS adiabat index as an adjustable model parameter. We compare our analysis with the NIC data, specifically, for shots N120321 and N120205, and with the numerical simulations of these shots. The predictions from our theoretical model are in good agreements with the NIC data when a hot adiabat was used for the pusher, and with code simulations when a cold adiabat was used for the pusher. Our analysis indicates that the actual adiabat of the pusher in NIC experiments may well be higher than the adiabat assumed in the simulations. This analysis provides a physical and systematic explanation to the ongoing disagreements between the NIC experimental results and the multi-dimensional numerical simulations. This work was performed under the auspices of the U.S. Department of Energy by the Los Alamos National Laboratory under contract number W-7405-ENG-36.

  13. KANTBP 2.0: New version of a program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

    NASA Astrophysics Data System (ADS)

    Chuluunbaatar, O.; Gusev, A. A.; Vinitsky, S. I.; Abrashkevich, A. G.

    2008-11-01

    A FORTRAN 77 program for calculating energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach is presented. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on a finite interval with homogeneous boundary conditions: (i) the Dirichlet, Neumann and third type at the left and right boundary points for continuous spectrum problem, (ii) the Dirichlet and Neumann type conditions at left boundary point and Dirichlet, Neumann and third type at the right boundary point for the discrete spectrum problem. The resulting system of radial equations containing the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite element method. As a test desk, the program is applied to the calculation of the reaction matrix and radial wave functions for 3D-model of a hydrogen-like atom in a homogeneous magnetic field. This version extends the previous version 1.0 of the KANTBP program [O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675]. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 20 403 No. of bytes in distributed program, including test data, etc.: 147 563 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: This depends on the

  14. Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

    PubMed

    Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

    2010-02-28

    Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

  15. Mass analyzed threshold ionization spectroscopy of 7-azaindole cation

    NASA Astrophysics Data System (ADS)

    Lee Lin, Jung; Tzeng, Wen Bih

    2003-10-01

    The vibrationally resolved mass analyzed threshold ionization (MATI) spectra of jet-cooled 7-azaindole have been recorded by ionizing via four different intermediate levels. The adiabatic ionization energy of this molecule is determined to be 65 462±5 cm -1, which is greater than that of indole by 2871 cm -1. The vibrational spectra of 7-azaindole in the S 1 and D 0 states have been successfully assigned by comparing the measured frequencies with those of indole as well as the predicted values from the ab initio calculations. Detailed analysis on the MATI spectra shows that the structure of the cation is somewhat different from that of this species in the neutral S 1 state.

  16. Geometry of the Adiabatic Theorem

    ERIC Educational Resources Information Center

    Lobo, Augusto Cesar; Ribeiro, Rafael Antunes; Ribeiro, Clyffe de Assis; Dieguez, Pedro Ruas

    2012-01-01

    We present a simple and pedagogical derivation of the quantum adiabatic theorem for two-level systems (a single qubit) based on geometrical structures of quantum mechanics developed by Anandan and Aharonov, among others. We have chosen to use only the minimum geometric structure needed for the understanding of the adiabatic theorem for this case.…

  17. Coupled-Sturmian and perturbative treatments of electron transfer and ionization in high-energy p -He sup + collisions

    SciTech Connect

    Winter, T.G. Department of Physics, Rice University, Houston, Texas 77251 ); Alston, S.G. )

    1992-02-01

    Cross sections have been determined for electron transfer and ionization in collisions between protons and He{sup +} ions at proton energies from several hundred kilo-electron-volts to 2 MeV. A coupled-Sturmian approach is taken, extending the work of Winter (Phys. Rev. A 35, 3799 (1987)) and Stodden {ital et} {ital al}. (Phys. Rev. A 41, 1281 (1990)) to high energies where perturbative approaches are expected to be valid. An explicit connection is made with the first-order Born approximation for ionization and the impulse version of the distorted, strong-potential Born approximation for electron transfer. The capture cross section is shown to be affected by the presence of target basis functions of positive energy near {ital v}{sup 2}/2, corresponding to the Thomas mechanism.

  18. Electron-impact excitation and ionization of atomic boron at low and intermediate energies

    NASA Astrophysics Data System (ADS)

    Wang, Kedong; Zatsarinny, Oleg; Bartschat, Klaus

    2016-05-01

    We present a comprehensive study of electron collisions with neutral boron atoms. The calculations were performed with the B-Spline R-matrix (close-coupling) method, by employing a parallelized version of the associated computer code. Elastic, excitation, and ionization cross sections were obtained for all transitions involving the lowest 11 states of boron, for incident electron energies ranging from threshold to 100 eV. A multiconfiguration Hartree-Fock method with nonorthogonal term-dependent orbitals was used to generate accurate wave functions for the target states. Close-coupling expansions including 13, 51, and 999 physical and pseudo states were set up to check the sensitivity of the predictions to variations in the theoretical model. The cross-section dataset generated in this work is expected to be the most accurate one available today and should be sufficiently comprehensive for most modeling applications involving neutral boron. Work supported by the China Scholarship Council and the United States National Science Foundation under Grants PHY-1403245 and PHY-1520970, and by the XSEDE allocation PHY-090031.

  19. Electronic states, ionization potentials, and bond energies of TlHn, InHn, TlH + n, and InH + n (n=1-3)

    NASA Astrophysics Data System (ADS)

    Balasubramanian, K.; Tao, J. X.

    1991-02-01

    Potential energy surfaces of 6 electronic states of TlH2 and InH2 and 8 electronic states of TlH+2 and InH+2 are computed. In addition the ground states of TlH3, InH3, TlH+3, InH+3, TlH, and TlH+ are investigated. A complete active space multiconfiguration self-consistent field (CAS-MCSCF) followed by second-order configuration interaction (SOCI) and relativistic configuration interaction (RCI) including spin-orbit coupling calculations are carried out. The step-wise bond energies, De(Hn-1M-H) and adiabatic ionization potentials are computed. The ground states of TlH2 and InH2 are found to be bent (2A1; θe˜121.5 °, 120 °) while the ground states of TlH+2 and InH+2 are linear (1Σ+g). The ground states of TlH3 and InH3 are found to be 1A1 (D3h ) states while the ground states of TlH+3 and InH+3 are Jahn-Teller distorted 2B2(C2v ) states. The unique bond length of TlH+3 and InH+3 is shorter than the two equal bond lengths. The bond angles (H-M-H) for TlH+3 and InH+3 deviate considerably from the neutral θe=120 ° to near 69 °. The TlH+ ion is found to be only 0.04 eV stable. Periodic trends in the geometries, bond energies and IPs are studied. Spin-orbit effects were found to be significant for TlHn species. The IPs of InHn and TlHn exhibit odd-even alternation. The bond energies also show an interesting trend as a function of n.

  20. Adiabatic quantum optimization for associative memory recall

    DOE PAGES

    Seddiqi, Hadayat; Humble, Travis S.

    2014-12-22

    Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are storedmore » in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.« less

  1. Adiabatic quantum optimization for associative memory recall

    SciTech Connect

    Seddiqi, Hadayat; Humble, Travis S.

    2014-12-22

    Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are stored in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.

  2. Near-coincident K-line and K-edge energies as ionization diagnostics for some high atomic number plasmas

    SciTech Connect

    Pereira, N. R.; Weber, B. V.; Phipps, D. G.; Schumer, J. W.; Seely, J. F.; Carroll, J. J.; Vanhoy, J. R.; Slabkowska, K.; Polasik, M.

    2012-10-15

    For some high atomic number atoms, the energy of the K-edge is tens of eVs higher than the K-line energy of another atom, so that a few eV increase in the line's energy results in a decreasing transmission of the x-ray through a filter of the matching material. The transmission of cold iridium's Asymptotically-Equal-To 63.287 keV K{alpha}{sub 2} line through a lutetium filter is 7% lower when emitted by ionized iridium, consistent with an energy increase of {Delta}{epsilon} Asymptotically-Equal-To 10{+-}1 eV associated with the ionization. Likewise, the transmission of the K{beta}{sub 1} line of ytterbium through a near-coincident K-edge filter changes depending on plasma parameters that should affect the ionization. Systematic exploration of filter-line pairs like these could become a unique tool for diagnostics of suitable high energy density plasmas.

  3. The dynamic instability of adiabatic blast waves

    NASA Technical Reports Server (NTRS)

    Ryu, Dongsu; Vishniac, Ethan T.

    1991-01-01

    Adiabatic blastwaves, which have a total energy injected from the center E varies as t(sup q) and propagate through a preshock medium with a density rho(sub E) varies as r(sup -omega) are described by a family of similarity solutions. Previous work has shown that adiabatic blastwaves with increasing or constant postshock entropy behind the shock front are susceptible to an oscillatory instability, caused by the difference between the nature of the forces on the two sides of the dense shell behind the shock front. This instability sets in if the dense postshock layer is sufficiently thin. The stability of adiabatic blastwaves with a decreasing postshock entropy is considered. Such blastwaves, if they are decelerating, always have a region behind the shock front which is subject to convection. Some accelerating blastwaves also have such region, depending on the values of q, omega, and gamma where gamma is the adiabatic index. However, since the shock interface stabilizes dynamically induced perturbations, blastwaves become convectively unstable only if the convective zone is localized around the origin or a contact discontinuity far from the shock front. On the other hand, the contact discontinuity of accelerating blastwaves is subject to a strong Rayleigh-Taylor instability. The frequency spectra of the nonradial, normal modes of adiabatic blastwaves have been calculated. The results have been applied to the shocks propagating through supernovae envelopes. It is shown that the metal/He and He/H interfaces are strongly unstable against the Rayleigh-Taylor instability. This instability will induce mixing in supernovae envelopes. In addition the implications of this work for the evolution of planetary nebulae is discussed.

  4. Computer Code For Turbocompounded Adiabatic Diesel Engine

    NASA Technical Reports Server (NTRS)

    Assanis, D. N.; Heywood, J. B.

    1988-01-01

    Computer simulation developed to study advantages of increased exhaust enthalpy in adiabatic turbocompounded diesel engine. Subsytems of conceptual engine include compressor, reciprocator, turbocharger turbine, compounded turbine, ducting, and heat exchangers. Focus of simulation of total system is to define transfers of mass and energy, including release and transfer of heat and transfer of work in each subsystem, and relationship among subsystems. Written in FORTRAN IV.

  5. Hole dynamics and spin currents after ionization in strong circularly polarized laser fields

    NASA Astrophysics Data System (ADS)

    Barth, Ingo; Smirnova, Olga

    2014-10-01

    We apply the time-dependent analytical R-matrix theory to develop a movie of hole motion in a Kr atom upon ionization by strong circularly polarized field. We find rich hole dynamics, ranging from rotation to swinging motion. The motion of the hole depends on the final energy and the spin of the photoelectron and can be controlled by the laser frequency and intensity. Crucially, hole rotation is a purely non-adiabatic effect, completely missing in the framework of quasistatic (adiabatic) tunneling theories. We explore the possibility to use hole rotation as a clock for measuring ionization time. Analyzing the relationship between the relative phases in different ionization channels we show that in the case of short-range electron-core interaction the hole is always initially aligned along the instantaneous direction of the laser field, signifying zero delays in ionization. Finally, we show that strong-field ionization in circular fields creates spin currents (i.e. different flow of spin-up and spin-down density in space) in the ions. This phenomenon is intimately related to the production of spin-polarized electrons in strong laser fields Barth and Smirnova (2013 Phys. Rev. A 88 013401). We demonstrate that rich spin dynamics of electrons and holes produced during strong field ionization can occur in typical experimental conditions and does not require relativistic intensities or strong magnetic fields.

  6. Active vibrations of 1-cyanonaphthalene cation studied by mass-analyzed threshold ionization spectroscopy

    NASA Astrophysics Data System (ADS)

    Shivatare, Vidya; Tzeng, Sheng Yuan; Tzeng, Wen Bih

    2013-02-01

    We apply the two-color resonant two-photon mass-analyzed threshold ionization (MATI) spectroscopic technique to record the cation spectra of 1-cyanonaphthalene via four intermediate vibronic levels. The adiabatic ionization energy is determined to be 69 466 ± 5 cm-1. The distinct bands at 416, 472, 516, 669, and 852 cm-1 result from in-plane ring deformation vibrations of the cation. Analysis of these MATI spectra suggests that the molecular geometry and vibrational coordinates of the observed vibrations of the cation in the ground D0 state resemble those of the neutral in the electronically excited S1 state.

  7. Influence of the ionization-energy losses of high-energy bismuth ions on the development of helium blisters in silicon

    SciTech Connect

    Reutov, V. F. Dmitriev, S. N.; Sohatsky, A. S.; Zaluzhnyi, A. G.

    2015-10-15

    Understanding the behavior of helium in solids under conditions of intense ionizing radiation is of particular interest in solving many problems of nuclear, fusion, and space materials science and also in microelectronics. The observed effect of suppressing the formation of helium blisters on the surface of helium ion-doped silicon as a result of irradiation with high-energy bismuth ions is reported in this publication. It is suggested that a possible decrease in the concentration of helium atoms in silicon is due to their radiationinduced desorption from the area of doping in terms of the high-impact ionization of bismuth ions.

  8. A Critical Compilation of Energy Levels, Spectral Lines, and Transition Probabilities of Singly Ionized Silver, Ag II.

    PubMed

    Kramida, Alexander

    2013-01-01

    All available experimental measurements of the spectrum of the Ag(+) ion are critically reviewed. Systematic shifts are removed from the measured wavelengths. The compiled list of critically evaluated wavelengths is used to derive a comprehensive list of energy levels with well-defined uncertainties. Eigenvector compositions and level designations are found in two alternate coupling schemes. Some of the older work is found to be incorrect. A revised value of the ionization energy, 173283(7) cm(-1), equivalent to 21.4844(8) eV, is derived from the new energy levels. A set of critically evaluated transition probabilities is given.

  9. Ion kinetic energy distributions and cross sections for the electron impact ionization of ethyl tert-butyl ether

    NASA Astrophysics Data System (ADS)

    Di Palma, T. M.; Apicella, B.; Armenante, M.; Velotta, R.; Wang, X.; Spinelli, N.

    2005-11-01

    The kinetic energy distributions and the cross sections of the ions produced in the electron impact of ethyl tert-butyl ether (ETBE) have been studied by time of flight (TOF) mass spectrometry. The kinetic energy distributions have been deduced from the TOF peak shape analysis and a Montecarlo simulation method of the ion trajectories has been used to evaluate the collection efficiency of the spectrometer as a function of the ion initial kinetic energy. The measured ion yields have been corrected for the collection efficiency and the partial and total ionization cross sections of ETBE determined in the range 20-150 eV.

  10. On the General Class of Models of Adiabatic Evolution

    NASA Astrophysics Data System (ADS)

    Sun, Jie; Lu, Songfeng; Liu, Fang

    2016-10-01

    The general class of models of adiabatic evolution was proposed to speed up the usual adiabatic computation in the case of quantum search problem. It was shown [8] that, by temporarily increasing the ground state energy of a time-dependent Hamiltonian to a suitable quantity, the quantum computation can perform the calculation in time complexity O(1). But it is also known that if the overlap between the initial and final states of the system is zero, then the computation based on the generalized models of adiabatic evolution can break down completely. In this paper, we find another severe limitation for this class of adiabatic evolution-based algorithms, which should be taken into account in applications. That is, it is still possible that this kind of evolution designed to deal with the quantum search problem fails completely if the interpolating paths in the system Hamiltonian are chosen inappropriately, while the usual adiabatic evolutions can do the same job relatively effectively. This implies that it is not always recommendable to use nonlinear paths in adiabatic computation. On the contrary, the usual simple adiabatic evolution may be sufficient for effective use.

  11. Construction of an ionization chamber for the measurement of dose of low energy x-rays

    SciTech Connect

    Perez, Y. B. Alcantara; Jimenez, F. J. Ramirez

    2008-08-11

    We designed and constructed the prototype of an ionization chamber to measure the dose of an X-ray tube with Molybdenum anode. This X-ray tube is located in the Physics department at CINVESTAV and is used for medical physics purposes in the imaging area. The ionization chamber is designed to measure doses on biological samples exposed to X-rays and will be applied in radiation protection studies.

  12. Pulsed-field ionization zero electron kinetic energy spectrum of the ground electronic state of BeOBe+.

    PubMed

    Antonov, Ivan O; Barker, Beau J; Heaven, Michael C

    2011-01-28

    The ground electronic state of BeOBe(+) was probed using the pulsed-field ionization zero electron kinetic energy photoelectron technique. Spectra were rotationally resolved and transitions to the zero-point level, the symmetric stretch fundamental and first two bending vibrational levels were observed. The rotational state symmetry selection rules confirm that the ground electronic state of the cation is (2)Σ(g)(+). Detachment of an electron from the HOMO of neutral BeOBe results in little change in the vibrational or rotational constants, indicating that this orbital is nonbonding in nature. The ionization energy of BeOBe [65480(4) cm(-1)] was refined over previous measurements. Results from recent theoretical calculations for BeOBe(+) (multireference configuration interaction) were found to be in good agreement with the experimental data.

  13. Single differential electron impact ionization cross sections in the binary-encounter-Bethe approximation for the low binding energy regime

    NASA Astrophysics Data System (ADS)

    Guerra, M.; Amaro, P.; Machado, J.; Santos, J. P.

    2015-09-01

    An analytical expression based on the binary-encounter-Bethe model for energy differential cross sections in the low binding energy regime is presented. Both the binary-encounter-Bethe model and its modified counterpart are extended to shells with very low binding energy by removing the constraints in the interference term of the Mott cross section, originally introduced by Kim et al. The influence of the ionic factor is also studied for such targets. All the binary-encounter-Bethe based models presented here are checked against experimental results of low binding energy targets, such as the total ionization cross sections of alkali metals. The energy differential cross sections for H and He, at several incident energies, are also compared to available experimental and theoretical values.

  14. Benzylammonium Thermometer Ions: Internal Energies of Ions Formed by Low Temperature Plasma and Atmospheric Pressure Chemical Ionization.

    PubMed

    Stephens, Edward R; Dumlao, Morphy; Xiao, Dan; Zhang, Daming; Donald, William A

    2015-12-01

    The extent of internal energy deposition upon ion formation by low temperature plasma and atmospheric pressure chemical ionization was investigated using novel benzylammonium thermometer ions. C-N heterolytic bond dissociation enthalpies of nine 4-substituted benzylammoniums were calculated using CAM-B3LYP/6-311++G(d,p), which was significantly more accurate than B3LYP/6-311++G(d,p), MP2/6-311++G(d,p), and CBS-QB3 for calculating the enthalpies of 20 heterolytic dissociation reactions that were used to benchmark theory. All 4-substituted benzylammonium thermometer ions fragmented by a single pathway with comparable dissociation entropies, except 4-nitrobenzylammonium. Overall, the extent of energy deposition into ions formed by low temperature plasma was significantly lower than those formed by atmospheric pressure chemical ionization under these conditions. Because benzylamines are volatile, this new suite of thermometer ions should be useful for investigating the extent of internal energy deposition during ion formation for a wide range of ionization methods, including plasma, spray and laser desorption-based techniques. Graphical Abstract ᅟ.

  15. Benzylammonium Thermometer Ions: Internal Energies of Ions Formed by Low Temperature Plasma and Atmospheric Pressure Chemical Ionization

    NASA Astrophysics Data System (ADS)

    Stephens, Edward R.; Dumlao, Morphy; Xiao, Dan; Zhang, Daming; Donald, William A.

    2015-12-01

    The extent of internal energy deposition upon ion formation by low temperature plasma and atmospheric pressure chemical ionization was investigated using novel benzylammonium thermometer ions. C-N heterolytic bond dissociation enthalpies of nine 4-substituted benzylammoniums were calculated using CAM-B3LYP/6-311++G(d,p), which was significantly more accurate than B3LYP/6-311++G(d,p), MP2/6-311++G(d,p), and CBS-QB3 for calculating the enthalpies of 20 heterolytic dissociation reactions that were used to benchmark theory. All 4-substituted benzylammonium thermometer ions fragmented by a single pathway with comparable dissociation entropies, except 4-nitrobenzylammonium. Overall, the extent of energy deposition into ions formed by low temperature plasma was significantly lower than those formed by atmospheric pressure chemical ionization under these conditions. Because benzylamines are volatile, this new suite of thermometer ions should be useful for investigating the extent of internal energy deposition during ion formation for a wide range of ionization methods, including plasma, spray and laser desorption-based techniques.

  16. Long-range energy transfer and ionization in extended quantum systems driven by ultrashort spatially shaped laser pulses.

    PubMed

    Paramonov, Guennaddi K; Bandrauk, André D; Kühn, Oliver

    2011-05-21

    The processes of ionization and energy transfer in a quantum system composed of two distant H atoms with an initial internuclear separation of 100 atomic units (5.29 nm) have been studied by the numerical solution of the time-dependent Schrödinger equation beyond the Born-Oppenheimer approximation. Thereby it has been assumed that only one of the two H atoms was excited by temporally and spatially shaped laser pulses at various laser carrier frequencies. The quantum dynamics of the extended H-H system, which was taken to be initially either in an unentangled or an entangled ground state, has been explored within a linear three-dimensional model, including the two z coordinates of the electrons and the internuclear distance R. An efficient energy transfer from the laser-excited H atom (atom A) to the other H atom (atom B) and the ionization of the latter have been found. It has been shown that the physical mechanisms of the energy transfer as well as of the ionization of atom B are the Coulomb attraction of the laser driven electron of atom A by the proton of atom B and a short-range Coulomb repulsion of the two electrons when their wave functions strongly overlap in the domain of atom B.

  17. Comment on ``Adiabatic theory for the bipolaron''

    NASA Astrophysics Data System (ADS)

    Smondyrev, M. A.; Devreese, J. T.

    1996-05-01

    Comments are given on the application of the Bogoliubov-Tyablikov approach to the bipolaron problem in a recent paper by Lakhno [Phys. Rev. B 51, 3512 (1995)]. This author believes that his model (1) is the translation-invariant adiabatic theory of bipolarons and (2) gives asymptotically exact solutions in the adiabatic limit while the other approaches are considered as either phenomenological or variational in nature. Numerical results by Lakhno are in contradiction with all other papers published on the subject because his model leads to much lower energies. Thus, the author concludes that bipolarons ``are more stable than was considered before.'' We prove that both the analytical and the numerical results presented by Lakhno are wrong.

  18. Fast forward to the classical adiabatic invariant

    NASA Astrophysics Data System (ADS)

    Jarzynski, Christopher; Deffner, Sebastian; Patra, Ayoti; Subaşı, Yiǧit

    2017-03-01

    We show how the classical action, an adiabatic invariant, can be preserved under nonadiabatic conditions. Specifically, for a time-dependent Hamiltonian H =p2/2 m +U (q ,t ) in one degree of freedom, and for an arbitrary choice of action I0, we construct a so-called fast-forward potential energy function VFF(q ,t ) that, when added to H , guides all trajectories with initial action I0 to end with the same value of action. We use this result to construct a local dynamical invariant J (q ,p ,t ) whose value remains constant along these trajectories. We illustrate our results with numerical simulations. Finally, we sketch how our classical results may be used to design approximate quantum shortcuts to adiabaticity.

  19. Adiabatic theory for anisotropic cold molecule collisions

    SciTech Connect

    Pawlak, Mariusz; Shagam, Yuval; Narevicius, Edvardas; Moiseyev, Nimrod

    2015-08-21

    We developed an adiabatic theory for cold anisotropic collisions between slow atoms and cold molecules. It enables us to investigate the importance of the couplings between the projection states of the rotational motion of the atom about the molecular axis of the diatom. We tested our theory using the recent results from the Penning ionization reaction experiment {sup 4}He(1s2s {sup 3}S) + HD(1s{sup 2}) → {sup 4}He(1s{sup 2}) + HD{sup +}(1s) + e{sup −} [Lavert-Ofir et al., Nat. Chem. 6, 332 (2014)] and demonstrated that the couplings have strong effect on positions of shape resonances. The theory we derived provides cross sections which are in a very good agreement with the experimental findings.

  20. Adiabaticity and spectral splits in collective neutrino transformations

    SciTech Connect

    Raffelt, Georg G.; Smirnov, Alexei Yu.

    2007-12-15

    Neutrinos streaming off a supernova core transform collectively by neutrino-neutrino interactions, leading to 'spectral splits' where an energy E{sub split} divides the transformed spectrum sharply into parts of almost pure but different flavors. We present a detailed description of the spectral-split phenomenon which is conceptually and quantitatively understood in an adiabatic treatment of neutrino-neutrino effects. Central to this theory is a self-consistency condition in the form of two sum rules (integrals over the neutrino spectra that must equal certain conserved quantities). We provide explicit analytic and numerical solutions for various neutrino spectra. We introduce the concept of the adiabatic reference frame and elaborate on the relative adiabatic evolution. Violating adiabaticity leads to the spectral split being 'washed out'. The sharpness of the split appears to be represented by a surprisingly universal function.

  1. A connection between mix and adiabat in ICF capsules

    NASA Astrophysics Data System (ADS)

    Cheng, Baolian; Kwan, Thomas; Wang, Yi-Ming; Yi, Sunghuan (Austin); Batha, Steven

    2016-10-01

    We study the relationship between instability induced mix, preheat and the adiabat of the deuterium-tritium (DT) fuel in fusion capsule experiments. Our studies show that hydrodynamic instability not only directly affects the implosion, hot spot shape and mix, but also affects the thermodynamics of the capsule, such as, the adiabat of the DT fuel, and, in turn, affects the energy partition between the pusher shell (cold DT) and the hot spot. It was found that the adiabat of the DT fuel is sensitive to the amount of mix caused by Richtmyer-Meshkov (RM) and Rayleigh-Taylor (RT) instabilities at the material interfaces due to its exponential dependence on the fuel entropy. An upper limit of mix allowed maintaining a low adiabat of DT fuel is derived. Additionally we demonstrated that the use of a high adiabat for the DT fuel in theoretical analysis and with the aid of 1D code simulations could explain some aspects of the 3D effects and mix in the capsule experiments. Furthermore, from the observed neutron images and our physics model, we could infer the adiabat of the DT fuel in the capsule and determine the possible amount of mix in the hot spot (LA-UR-16-24880). This work was conducted under the auspices of the U.S. Department of Energy by the Los Alamos National Laboratory under Contract No. W-7405-ENG-36.

  2. Penning type of ionizing energy transfer collisions in a Hg-Ar discharge detected by the optogalvanic effect

    NASA Technical Reports Server (NTRS)

    Reddy, B. R.; Venkateswarlu, P.; George, M. C.

    1989-01-01

    The temporal evolution of the optogalvanic signals has been investigated in detail in a Hg-argon discharge by irradiating it with an excimer pumped dye laser. The signals at 4510.7, 4596 and 4628.4 A exhibited anomalous behavior. Analysis of the data revealed that the excited Ar and Hg atoms respectively in the 1P1 and 3P1 states participated in energy transfer collisions, causing atomic mercury to excite to an ionized energy state, while simultaneously the argon atom relaxes to its ground state.

  3. Scaling Laws of the Two-Electron Sum-Energy Spectrum in Strong-Field Double Ionization.

    PubMed

    Ye, Difa; Li, Min; Fu, Libin; Liu, Jie; Gong, Qihuang; Liu, Yunquan; Ullrich, J

    2015-09-18

    The sum-energy spectrum of two correlated electrons emitted in nonsequential strong-field double ionization (SFDI) of Ar was studied for intensities of 0.3 to 2×10^{14} W/cm^{2}. We find the mean sum energy, the maximum of the distributions as well as the high-energy tail of the scaled (to the ponderomotive energy) spectra increase with decreasing intensity below the recollision threshold (BRT). At higher intensities the spectra collapse into a single distribution. This behavior can be well explained within a semiclassical model providing clear evidence of the importance of multiple recollisions in the BRT regime. Here, ultrafast thermalization between both electrons is found occurring within three optical cycles only and leaving its clear footprint in the sum-energy spectra.

  4. Particle and energy dependence of the statistical fluctuations of an ionization chamber current

    NASA Astrophysics Data System (ADS)

    Purghel, Lidia; Vaˆlcov, Nicolae

    For the purpose of getting more detailed information concerning the processes leading to statistical fluctuations of an ionization chamber current, measurements with various radioactive sources have been done. By using the experimental arrangement described elsewhere [A. Necula et al. Nucl. Instr. and Meth. A 332 (1993) 501] the mean value and the standard deviation of the ionization current for 3H (water vapours), 60Co (sealed source), 85Kr (gas), 204Tl (8 mm diameter disk) and 239Pu (10 mm diameter disk), beta, gamma and alpha sources have been measured. A statistical model explaining the experimental data is proposed.

  5. Fine structure and ionization energy of the 1s2s2p 4P state of the helium negative ion He-.

    PubMed

    Wang, Liming; Li, Chun; Yan, Zong-Chao; Drake, G W F

    2014-12-31

    The fine structure and ionization energy of the 1s2s2p (4)P state of the helium negative ion He(-) are calculated in Hylleraas coordinates, including relativistic and QED corrections up to O(α(4)mc(2)), O((μ/M)α(4)mc(2)), O(α(5)mc(2)), and O((μ/M)α(5)mc(2)). Higher order corrections are estimated for the ionization energy. A comparison is made with other calculations and experiments. We find that the present results for the fine structure splittings agree with experiment very well. However, the calculated ionization energy deviates from the experimental result by about 1 standard deviation. The estimated theoretical uncertainty in the ionization energy is much less than the experimental accuracy.

  6. Extended adiabatic blast waves and a model of the soft X-ray background. [interstellar matter

    NASA Technical Reports Server (NTRS)

    Cox, D. P.; Anderson, P. R.

    1981-01-01

    An analytical approximation is generated which follows the development of an adiabatic spherical blast wave in a homogeneous ambient medium of finite pressure. An analytical approximation is also presented for the electron temperature distribution resulting from coulomb collisional heating. The dynamical, thermal, ionization, and spectral structures are calculated for blast waves of energy E sub 0 = 5 x 10 to the 50th power ergs in a hot low-density interstellar environment. A formula is presented for estimating the luminosity evolution of such explosions. The B and C bands of the soft X-ray background, it is shown, are reproduced by such a model explosion if the ambient density is about .000004 cm, the blast radius is roughly 100 pc, and the solar system is located inside the shocked region. Evolution in a pre-existing cavity with a strong density gradient may, it is suggested, remove both the M band and OVI discrepancies.

  7. Electron energy enhancement by frequency chirp of a radially polarized laser pulse during ionization of low-density gases

    NASA Astrophysics Data System (ADS)

    Pal Singh, Kunwar; Arya, Rashmi; Malik, Anil K.; Fisch, N. J.

    2016-11-01

    A scheme is proposed to enhance the energy of the electrons generated during the ionization of low-density krypton ions \\text{K}{{\\text{r}}32+} and argon ions \\text{A}{{\\text{r}}16+} by a radially polarized laser pulse using a negative frequency chirp. If a suitable frequency chirp is introduced then the energy of the electrons increases significantly and scattering decreases. The optimum value of the frequency chirp decreases with laser intensity and as well as spot size. The laser spot size also has an optimum value. The electron energy shows strong initial phase dependence. The scheme can be used to obtain quasi-monoenergetic collimated \\text{MeV}/\\text{GeV} electrons using the right choice of parameters. The chirped radially polarized laser pulse is more efficient than a chirped circularly polarized laser pulse to enhance energy and obtain quasi-monoenergetic electron beams.

  8. Effect of rescattering potential on the high-energy above-threshold ionization of a model-H atom

    NASA Astrophysics Data System (ADS)

    Chen, J.-H.; Wang, G.-L.; Zhang, Z.-R.; Zhao, S.-F.

    2017-01-01

    The high-energy above-threshold ionization of a model-H atom (with 1s state and the same binding energy as H atom) in a few-cycle laser pulse is investigated by using the improved strong-field approximation (ISFA), where the spherical shell potential is used as the rescattering potential. The results obtained from numerically solving time-dependent Schrödinger equation(TDSE) are regarded as the benchmark results. Our results show that the energy distributions in high-energy region obtained from ISFA calculations using the spherical shell potential may either match or be better than those from ISFA using Yukawa potential and zero-range potential in the laser with wavelengths of 800 and 1200 nm. In addition, the influence of the rescattering potential on the density of probability at different ejection angles is also discussed in this paper.

  9. Direct Delta-MBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers

    SciTech Connect

    Beste, Ariana; Vazquez-Mayagoitia, Alvaro; Ortiz, J. Vincent

    2013-01-01

    A direct method (D-Delta-MBPT(2)) to calculate second-order ionization potentials (IPs), electron affinities (EAs), and excitation energies is developed. The Delta-MBPT(2) method is defined as the correlated extension of the Delta-HF method. Energy differences are obtained by integrating the energy derivative with respect to occupation numbers over the appropriate parameter range. This is made possible by writing the second-order energy as a function of the occupation numbers. Relaxation effects are fully included at the SCF level. This is in contrast to linear response theory, which makes the D-Delta-MBPT(2) applicable not only to single excited but also higher excited states. We show the relationship of the D-Delta-MBPT(2) method for IPs and EAs to a second-order approximation of the effective Fock-space coupled-cluster Hamiltonian and a second-order electron propagator method. We also discuss the connection between the D-Delta-MBPT(2) method for excitation energies and the CIS-MP2 method. Finally, as a proof of principle, we apply our method to calculate ionization potentials and excitation energies of some small molecules. For IPs, the Delta-MBPT(2) results compare well to the second-order solution of the Dyson equation. For excitation energies, the deviation from EOM-CCSD increases when correlation becomes more important. When using the numerical integration technique, we encounter difficulties that prevented us from reaching the Delta-MBPT(2) values. Most importantly, relaxation beyond the Hartree Fock level is significant and needs to be included in future research.

  10. Bond selective chemistry beyond the adiabatic approximation

    SciTech Connect

    Butler, L.J.

    1993-12-01

    One of the most important challenges in chemistry is to develop predictive ability for the branching between energetically allowed chemical reaction pathways. Such predictive capability, coupled with a fundamental understanding of the important molecular interactions, is essential to the development and utilization of new fuels and the design of efficient combustion processes. Existing transition state and exact quantum theories successfully predict the branching between available product channels for systems in which each reaction coordinate can be adequately described by different paths along a single adiabatic potential energy surface. In particular, unimolecular dissociation following thermal, infrared multiphoton, or overtone excitation in the ground state yields a branching between energetically allowed product channels which can be successfully predicted by the application of statistical theories, i.e. the weakest bond breaks. (The predictions are particularly good for competing reactions in which when there is no saddle point along the reaction coordinates, as in simple bond fission reactions.) The predicted lack of bond selectivity results from the assumption of rapid internal vibrational energy redistribution and the implicit use of a single adiabatic Born-Oppenheimer potential energy surface for the reaction. However, the adiabatic approximation is not valid for the reaction of a wide variety of energetic materials and organic fuels; coupling between the electronic states of the reacting species play a a key role in determining the selectivity of the chemical reactions induced. The work described below investigated the central role played by coupling between electronic states in polyatomic molecules in determining the selective branching between energetically allowed fragmentation pathways in two key systems.

  11. Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu)

    SciTech Connect

    Peterson, Charles; Penchoff, Deborah A.; Wilson, Angela K.

    2015-11-21

    An effective approach for the determination of lanthanide energetics, as demonstrated by application to the third ionization energy (in the gas phase) for the first half of the lanthanide series, has been developed. This approach uses a combination of highly correlated and fully relativistic ab initio methods to accurately describe the electronic structure of heavy elements. Both scalar and fully relativistic methods are used to achieve an approach that is both computationally feasible and accurate. The impact of basis set choice and the number of electrons included in the correlation space has also been examined.

  12. A balloon-borne ionization spectrometer with very large aperture for the detection of high energy cosmic rays

    NASA Technical Reports Server (NTRS)

    Atallah, K.; Modlinger, A.; Schmidt, W. K. H.; Cleghorn, T. F.

    1975-01-01

    A balloon experiment which was used to determine the chemical composition of very high-energy cosmic rays up to and beyond 100 GeV/nucleon is described. The detector had a geometric factor of 1 sq m sr and a total weight on the balloon of 2100 kg. The apparatus consisted of an ionization spectrometer, spark chambers, and plastic scintillation and Cherenkov counters. It was calibrated at CERN up to 24 GeV/c protons and at DESY up to 7 GeV/c electrons. In October 1972 it was flown successfully on a stratospheric balloon.

  13. Ionization potentials, electron affinities, resonance excitation energies, oscillator strengths, and ionic radii of element Uus (Z = 117) and astatine.

    PubMed

    Chang, Zhiwei; Li, Jiguang; Dong, Chenzhong

    2010-12-30

    Multiconfiguration Dirac-Fock (MCDF) method was employed to calculate the first five ionization potentials, electron affinities, resonance excitation energies, oscillator strengths, and radii for the element Uus and its homologue At. Main valence correlation effects were taken into account. The Breit interaction and QED effects were also estimated. The uncertainties of calculated IPs, EAs, and IR for Uus and At were reduced through an extrapolation procedure. The good consistency with available experimental and other theoretical values demonstrates the validity of the present results. These theoretical data therefore can be used to predict some unknown physicochemical properties of element Uus, Astatine, and their compounds.

  14. Pulsed-field ionization electron spectroscopy and binding energies of alkali metal-dimethyl ether and -dimethoxyethane complexes

    NASA Astrophysics Data System (ADS)

    Sohnlein, Bradford R.; Li, Shenggang; Fuller, Jason F.; Yang, Dong-Sheng

    2005-07-01

    Lithium and sodium complexes of dimethyl ether (DME) and dimethoxyethane (DXE) were produced by reactions of laser-vaporized metal atoms with organic vapors in a pulsed nozzle cluster source. The mono-ligand complexes were studied by photoionization and pulsed field ionization zero electron kinetic energy (ZEKE) spectroscopy. Vibrationally resolved ZEKE spectra were obtained for Li(DME), Na(DME) and Li(DXE) and a photoionization efficiency spectrum for Na(DXE). The ZEKE spectra were analyzed by comparing with the spectra of other metal-ether complexes and with electronic structure calculations and spectral simulations. Major vibrations measured for the M(DME) (M=Li,Na) ions were M-O and C-O stretches and M-O-C and C-O-C bends. These vibrations and additional O-Li-O and O-C-C-O bends were observed for the Li(DXE) ion. The M(DME) complexes were in C2v symmetry with the metal atom binding to oxygen, whereas Li(DXE) was in a C2 ring configuration with the Li atom attaching to both oxygen atoms. Moreover, the ionization energies of these complexes were measured from the ZEKE or photoionization spectra and bond dissociation energies were derived from a thermodynamic cycle.

  15. The Floquet Adiabatic Theorem revisited

    NASA Astrophysics Data System (ADS)

    Weinberg, Phillip; Bukov, Marin; D'Alessio, Luca; Kolodrubetz, Michael; Davidson, Shainen; Polkovnikov, Anatoli

    2015-03-01

    The existance of the adiabatic theorem for Floquet systems has been the subject of an active debate with different articles reaching opposite conclusions over the years. In this talk we clarify the situation by deriving a systematic expansion in the time-derivatives of a slow parameter for the occupation probabilities of the Floque states. Our analysis shows that the in a certain limit the transition between Floquet eigenstates are suppressed and it is possible to define an adiabatic theorem for Floquet systems. Crucially we observe however that the conditions for adiabaticity in ordinary and Floquet systems are different and that this difference can become important when the amplitude of the periodic driving is large. We illustrate our results with specific examples of a periodically driven harmonic oscillator and cold atoms in optical lattices which are relevant in current experiments.

  16. Adiabatic losses in Stirling refrigerators

    SciTech Connect

    Bauwens, L.

    1996-06-01

    The Stirling cycle has been used very effectively in cryocoolers; but efficiencies relative to the Carnot limit are typically observed to peak for absolute temperature ratios of about two, which makes it less suitable for low-life refrigeration. The adiabatic loss appears to be responsible for poor performance at small temperature differences. In this paper, adiabatic losses are evaluated, for a temperature ratio of 2/3, taking into account the effect of phase angle between pistons, of volume ratio, of the distribution of the dead volume necessary to reduce the volume ratio, and of the distribution of displacement between expansion and compression spaces. The study is carried out numerically, using an adiabatic Stirling engine model in which cylinder flow is assumed to be stratified. Results show that the best location for the cylinder dead volume is on the compression side. Otherwise, all strategies used to trade off refrigeration for coefficient of performance are found to be roughly equivalent.

  17. Two-photon double ionization of helium in the region of photon energies 42-50eV

    NASA Astrophysics Data System (ADS)

    Ivanov, I. A.; Kheifets, A. S.

    2007-03-01

    We report the total integrated cross section (TICS) of two-photon double ionization of helium in the photon energy range from 42to50eV . Our computational procedure relies on a numerical solution of the time-dependent Schrödinger equation on a square-integrable basis and subsequent projection of this solution on a set of final field-free states describing correlation in the two-electron continuum. Our results suggest that the TICS grows monotonically as a function of photon energy in the region of 42-50eV , possibly reaching a maximum in the vicinity of 50eV . We also present fully resolved triple-differential cross sections for selected photon energies.

  18. Quantized adiabatic transport in momentum space.

    PubMed

    Ho, Derek Y H; Gong, Jiangbin

    2012-07-06

    Though topological aspects of energy bands are known to play a key role in quantum transport in solid-state systems, the implications of Floquet band topology for transport in momentum space (i.e., acceleration) have not been explored so far. Using a ratchet accelerator model inspired by existing cold-atom experiments, here we characterize a class of extended Floquet bands of one-dimensional driven quantum systems by Chern numbers, reveal topological phase transitions therein, and theoretically predict the quantization of adiabatic transport in momentum space. Numerical results confirm our theory and indicate the feasibility of experimental studies.

  19. Ionization photophysics and spectroscopy of cyanoacetylene

    SciTech Connect

    Leach, Sydney; Champion, Norbert; Garcia, Gustavo A.; Fray, Nicolas; Gaie-Levrel, François; Mahjoub, Ahmed; Bénilan, Yves; Gazeau, Marie-Claire; Schwell, Martin

    2014-05-07

    Photoionization of cyanoacetylene was studied using synchrotron radiation over the non-dissociative ionization excitation range 11–15.6 eV, with photoelectron-photoion coincidence techniques. The absolute ionization cross-section and spectroscopic aspects of the parent ion were recorded. The adiabatic ionization energy of cyanoacetylene was measured as 11.573 ± 0.010 eV. A detailed analysis of photoelectron spectra of HC{sub 3}N involves new aspects and new assignments of the vibrational components to excitation of the A{sup 2}Σ{sup +} and B{sup 2}Π states of the cation. Some of the structured autoionization features observed in the 11.94 to 15.5 eV region of the total ion yield (TIY) spectrum were assigned to two Rydberg series converging to the B{sup 2}Π state of HC{sub 3}N{sup +}. A number of the measured TIY features are suggested to be vibrational components of Rydberg series converging to the C{sup 2}Σ{sup +} state of HC{sub 3}N{sup +} at ≈17.6 eV and others to valence shell transitions of cyanoacetylene in the 11.6–15 eV region. The results of quantum chemical calculations of the cation electronic state geometries, vibrational frequencies and energies, as well as of the C–H dissociation potential energy profiles of the ground and electronic excited states of the ion, are compared with experimental observations. Ionization quantum yields are evaluated and discussed and the problem of adequate calibration of photoionization cross-sections is raised.

  20. Adiabatic evolution of plasma equilibrium

    PubMed Central

    Grad, H.; Hu, P. N.; Stevens, D. C.

    1975-01-01

    A new theory of plasma equilibrium is introduced in which adiabatic constraints are specified. This leads to a mathematically nonstandard structure, as compared to the usual equilibrium theory, in which prescription of pressure and current profiles leads to an elliptic partial differential equation. Topologically complex configurations require further generalization of the concept of adiabaticity to allow irreversible mixing of plasma and magnetic flux among islands. Matching conditions across a boundary layer at the separatrix are obtained from appropriate conservation laws. Applications are made to configurations with planned islands (as in Doublet) and accidental islands (as in Tokamaks). Two-dimensional, axially symmetric, helically symmetric, and closed line equilibria are included. PMID:16578729

  1. Nonadiabatic Transitions in Adiabatic Rapid Passage

    NASA Astrophysics Data System (ADS)

    Lu, T.; Miao, X.; Metcalf, H.

    2006-05-01

    Optical forces much larger than the ordinary radiative force can be achieved on a two-level atom by multiple repetitions of adiabatic rapid passage sweeps with counterpropagating light beams. Chirped light pulses drive the atom-laser system up a ladder of dressed state energy sheets on sequential trajectories, thereby decreasing the atomic kinetic energy. Nonadiabatic transitions between the energy sheets must be avoided for this process to be effective. We have calculated the nonadiabatic transition probability for various chirped light pulses numerically. These results were compared to the first Demkov-Kunike model and the well-known Landau-Zener model. In addition, an analytical form of the nonadiabatic transition probability has been found for linearly chirped pulses and an approximate form for generic symmetric finite-time pulses has been found for the entire parameter space using the technique of unitary integration. From this, the asymptotic transition probability in the adiabatic limit was derived. T. Lu, X. Miao, and H. Metcalf, Phys., Rev. A 71 061405(R) (2005). Yu. Demkov and M. Kunike, Vestn. Leningr. Univ. Fis. Khim., 16, 39 (1969); K.-A. Suominen and B. Garraway, Phys. Rev. A45, 374 (1992)

  2. Ionization of highly excited helium atoms in an electric field

    SciTech Connect

    van de Water, W.; Mariani, D.R.; Koch, P.M.

    1984-11-01

    We present detailed measurements of ionization of highly excited triplet helium atoms in a static electric field. The atoms were prepared in states with energy E close to the saddle-point threshold E = -2(F(a.u.))/sup 1/2/. The electric field F was sufficiently strong for the states to be characterized by total spin S and absolute value of the magnetic quantum number M/sub L/. For M/sub L/ = 0 states the experiments measured ionization properties of adiabatic states. In another case, Vertical BarM/sub L/Vertical Bar = 2, they predominantly measured those of diabatic states. In both cases the ionization rate was found to be a highly nonmonotonic function of the field strength. The observations are analyzed in terms of a theory of the helium density of states in an electric field. A companion paper (D. A. Harmin, Phys. Rev. A 30, 2413 (1984)) develops in detail the general theory, which uses quantum defects to parametrize the effect of the core interaction. The agreement between measured and calculated ionization curves is good, indicating that the field ionization of a nonhydrogenic atom can now be understood in a detailed, quantitative, and predictive sense.

  3. A validation of a simple model for the calculation of the ionization energies in X-ray laser-cluster interactions

    SciTech Connect

    White, Jeff; Ackad, Edward

    2015-02-15

    The outer-ionization of an electron from a cluster is an unambiguous quantity, while the inner-ionization threshold is not, resulting in different microscopic quantum-classical hybrid models used in laser-cluster interactions. A simple local ionization threshold model for the change in the ionization energy is proposed and examined, for atoms and ions, at distances in between the initial configuration of the cluster to well into the cluster's disintegration. This model is compared with a full Hartree-Fock energy calculation which accounts for the electron correlation effects using the coupled cluster method with single and double excitations with perturbative triples (CCSD(T)). Good agreement is found between the two lending a strong theoretical support to works which rely on such models for the final and transient properties of the laser-cluster interaction.

  4. Coulomb three-body effects in low-energy impact ionization of H(1{ital s})

    SciTech Connect

    Roeder, J.; Rasch, J.; Jung, K.; Whelan, C.T.; Ehrhardt, H.; Allan, R.J.; Walters, H.R. |||

    1996-01-01

    The different kinematical and geometrical arrangements that may be used in ({ital e},2{ital e}) studies are briefly reviewed. The ionization of H(1{ital s}) is considered, and within the confines of a relatively simple theoretical model, it is shown how to define experimental setups where one may extract information on the role of Coulomb three-body effects in the incident and final channels. Theoretical and experimental results are presented for coplanar constant geometry where the focus is primarily on incident channel effects. {copyright} {ital 1996 The American Physical Society.}

  5. Direct determination of the ionization energies of PtC, PtO, and PtO2 with VUV radiation.

    PubMed

    Citir, Murat; Metz, Ricardo B; Belau, Leonid; Ahmed, Musahid

    2008-10-02

    Photoionization efficiency curves were measured for gas-phase PtC, PtO, and PtO2 using tunable vacuum ultraviolet (VUV) radiation at the Advanced Light Source. The molecules were prepared by laser ablation of a platinum tube, followed by reaction with CH4 or N2O and supersonic expansion. These measurements provide the first directly measured ionization energy for PtC, IE(PtC) = 9.45 +/- 0.05 eV. The direct measurement also gives greatly improved ionization energies for the platinum oxides, IE(PtO) = 10.0 +/- 0.1 eV and IE(PtO2) = 11.35 +/- 0.05 eV. The ionization energy connects the dissociation energies of the neutral and cation, leading to greatly improved 0 K bond dissociation energies for the neutrals: D0(Pt-C) = 5.95 +/- 0.07 eV, D0(Pt-O) = 4.30 +/- 0.12 eV, and D0(OPt-O) = 4.41 +/- 0.13 eV, as well as enthalpies of formation for the gas-phase molecules DeltaH(0)(f,0)(PtC(g)) = 701 +/- 7 kJ/mol, DeltaH(0)(f,0)(PtO(g)) = 396 +/- 12 kJ/mol, and DeltaH(0)(f,0)(PtO2(g)) = 218 +/- 11 kJ/mol. Much of the error in previous Knudsen cell measurements of platinum oxide bond dissociation energies is due to the use of thermodynamic second law extrapolations. Third law values calculated using statistical mechanical thermodynamic functions are in much better agreement with values obtained from ionization energies and ion energetics. These experiments demonstrate that laser ablation production with direct VUV ionization measurements is a versatile tool to measure ionization energies and bond dissociation energies for catalytically interesting species such as metal oxides and carbides.

  6. Pressure Oscillations in Adiabatic Compression

    ERIC Educational Resources Information Center

    Stout, Roland

    2011-01-01

    After finding Moloney and McGarvey's modified adiabatic compression apparatus, I decided to insert this experiment into my physical chemistry laboratory at the last minute, replacing a problematic experiment. With insufficient time to build the apparatus, we placed a bottle between two thick textbooks and compressed it with a third textbook forced…

  7. Adiabatic Pseudospectral Technique: Applications to Four Atom Molecules

    NASA Astrophysics Data System (ADS)

    Antikainen, Jyrki Tapio

    1995-01-01

    After the introduction, in chapter 2 we review some of the well established techniques used to solve the Schrodinger equation. The following methods are discussed: the Finite Basis Representation, the Discrete Variable Representation, the Basic Light basis set truncation, and the Lanczos tridiagonalization. After reviewing the previous techniques we present the main features of our Adiabatic Pseudospectral (APS) technique. The Adiabatic Pseudospectral technique is a synthesis of several powerful computational methods such as the sequential adiabatic basis set reduction, the iterative Lanczos diagonalization, the collocation techniques, and a careful implementation of the matrix -vector product for the Hamiltonian in the reduced adiabatic representation. In chapter 3 we use our adiabatic pseudospectral method (APS) to calculate energy levels of the H _2O_2 molecule up to 5000 cm ^{-1}. Reasonably high accuracy (a few wavenumbers) is achieved for a fully six dimensional calculation in a few hours of CPU time on an IBM 580 workstation. These results are a great improvement over previous calculations on the same system which required 50-100 times more computational effort for a similar level of accuracy. The method presented here is both general and robust. It will allow for routine studies of six dimensional potential surfaces and the associated spectroscopy, while making calculations on still larger systems feasible. In chapter 4 the adiabatic pseudospectral method is used to study the high energy vibrational levels of the H_2C_2 molecule. We calculate stimulated emission pumping spectra initialized by the excited electronic state vibrational trans-bent state ~ A_sp{u}{1 }3_{nu}_3 . The calculations show that with the APS-method we can easily investigate energy regions in the excess of 15,000 cm^{-1}; these high energy regions have been previously unattainable by computational techniques.

  8. Transitionless driving on adiabatic search algorithm

    SciTech Connect

    Oh, Sangchul; Kais, Sabre

    2014-12-14

    We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.

  9. Transitionless driving on adiabatic search algorithm

    NASA Astrophysics Data System (ADS)

    Oh, Sangchul; Kais, Sabre

    2014-12-01

    We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.

  10. Transitionless driving on adiabatic search algorithm.

    PubMed

    Oh, Sangchul; Kais, Sabre

    2014-12-14

    We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.

  11. Does non-ionizing radiant energy affect determination of the evaporation rate by the gradient method?

    PubMed

    Kjartansson, S; Hammarlund, K; Oberg, P A; Sedin, G

    1991-01-01

    A study was performed to investigate whether measurements of the evaporation rate from the skin of newborn infants by the gradient method are affected by the presence of non-ionizing radiation from phototherapy equipment or a radiant heater. The evaporation rate was measured experimentally with the measuring sensors either exposed to or protected from non-ionizing radiation. Either blue light (phototherapy) or infrared light (radiant heater) was used; in the former case the evaporation rate was measured from a beaker of water covered with a semipermeable membrane, and in the latter case from the hand of an adult subject, aluminium foil or with the measuring probe in the air. No adverse effect on the determinations of the evaporation rate was found in the presence of blue light. Infrared radiation caused an error of 0.8 g/m2h when the radiant heater was set at its highest effect level or when the ambient humidity was high. At low and moderate levels the observed evaporation rate was not affected. It is concluded that when clinical measurements are made from the skin of newborn infants nursed under a radiant heater, the evaporation rate can appropriately be determined by the gradient method.

  12. Dependence with air density of the response of the PTW SourceCheck ionization chamber for low energy brachytherapy sources

    SciTech Connect

    Tornero-López, Ana M.; Guirado, Damián; Ruiz-Arrebola, Samuel; Perez-Calatayud, Jose; Simancas, Fernando; Lallena, Antonio M.; Gazdic-Santic, Maja

    2013-12-15

    Purpose: Air-communicating well ionization chambers are commonly used to assess air kerma strength of sources used in brachytherapy. The signal produced is supposed to be proportional to the air density within the chamber and, therefore, a density-independent air kerma strength is obtained when the measurement is corrected to standard atmospheric conditions using the usual temperature and pressure correction factor. Nevertheless, when assessing low energy sources, the ionization chambers may not fulfill that condition and a residual density dependence still remains after correction. In this work, the authors examined the behavior of the PTW 34051 SourceCheck ionization chamber when measuring the air kerma strength of {sup 125}I seeds.Methods: Four different SourceCheck chambers were analyzed. With each one of them, two series of measurements of the air kerma strength for {sup 125}I selectSeed{sup TM} brachytherapy sources were performed inside a pressure chamber and varying the pressure in a range from 747 to 1040 hPa (560 to 780 mm Hg). The temperature and relative humidity were kept basically constant. An analogous experiment was performed by taking measurements at different altitudes above sea level.Results: Contrary to other well-known ionization chambers, like the HDR1000 PLUS, in which the temperature-pressure correction factor overcorrects the measurements, in the SourceCheck ionization chamber they are undercorrected. At a typical atmospheric situation of 933 hPa (700 mm Hg) and 20 °C, this undercorrection turns out to be 1.5%. Corrected measurements show a residual linear dependence on the density and, as a consequence, an additional density dependent correction must be applied. The slope of this residual linear density dependence is different for each SourceCheck chamber investigated. The results obtained by taking measurements at different altitudes are compatible with those obtained with the pressure chamber.Conclusions: Variations of the altitude and

  13. Digital waveguide adiabatic passage part 1: theory

    NASA Astrophysics Data System (ADS)

    Vaitkus, Jesse A.; Steel, M. J.; Greentree, Andrew D.

    2017-03-01

    Spatial adiabatic passage represents a new way to design integrated photonic devices. In conventional adiabatic passage designs require smoothly varying waveguide separations. Here we show modelling of adiabatic passage devices where the waveguide separation is varied digitally. Despite digitisation, our designs show robustness against variations in the input wavelength and refractive index contrast of the waveguides relative to the cladding. This approach to spatial adiabatic passage opens new design strategies and hence the potential for new photonics devices.

  14. PFI-ZEKE (Pulsed Field Ionization-Zero Electron Kinetic Energy) para el estudio de iones

    NASA Astrophysics Data System (ADS)

    Castaño, F.; Fernández, J. A.; Basterretxea, A. Longarte. F.; Sánchez Rayo, M. N.; Martínez, R.

    Entre las áreas hacia donde ha evolucionado la Química en los últimos años están los estudios de sistemas con especies reactivas de alta energía y los dominados por fuerzas intermoleculares débiles, con energías de unas pocas kcal/mol. En efecto, el estudio de las propiedades de los iones, comenzando por su relación con la molécula neutra de la que procede, la energía de ionización, los estados vibracionales y rotacionales, energías de enlace de Van der Waals entre el ión y una amplia variedad de otras moléculas, sus confórmeros o isómeros y sus reacciones o semi-reacciones químicas están en la raíz de la necesidad de la espectroscopía conocida como PFI-ZEKE, Pulsed Field Ionization-Zero Electron Kinetic Energy. Entre las aplicaciones que requieren estos conocimientos se encuentran la generación de plasmas para la fabricación de semiconductores, memorias magnéticas, etc, así como los sistemas astrofísicos, la ionosfera terrestre, etc. La espectroscopía ZEKE es una evolución de las de fluorescencia inducida por láser, LIF, ionización multifotónica acrecentada por resonancia, REMPI, con uno y dos colores y acoplada a un sistema de tiempo de vuelo, REMPI-TOF-MS, y las espectroscopías de doble resonancia IR-UV y UV-UV. Sus espectros y la ayuda de cálculos ab inicio permite determinar las energías de enlace de complejos de van der Waals en estados fundamental y excitados, identificar confórmeros e isómeros, obtener energías de ionización experimentales aproximadas (100 cm-1) y otras variables de interés. Al igual que con LIF, REMPI y dobles resonancias, es posible utilizar muestras gaseosas, pero los espectros están muy saturados de bandas y su interpretación es difícil o imposible. Se evitan estas dificultades estudiando las moléculas o complejos en expansiones supersónicas, donde la T de los grados de libertad solo alcanzan unos pocos K. Para realizar experimentos de ZEKE hay que utilizar una propiedad recientemente

  15. The genesis of adiabatic shear bands

    PubMed Central

    Landau, P.; Osovski, S.; Venkert, A.; Gärtnerová, V.; Rittel, D.

    2016-01-01

    Adiabatic shear banding (ASB) is a unique dynamic failure mechanism that results in an unpredicted catastrophic failure due to a concentrated shear deformation mode. It is universally considered as a material or structural instability and as such, ASB is hardly controllable or predictable to some extent. ASB is modeled on the premise of stability analyses. The leading paradigm is that a competition between strain (rate) hardening and thermal softening determines the onset of the failure. It was recently shown that microstructural softening transformations, such as dynamic recrystallization, are responsible for adiabatic shear failure. These are dictated by the stored energy of cold work, so that energy considerations can be used to macroscopically model the failure mechanism. The initial mechanisms that lead to final failure are still unknown, as well as the ASB formation mechanism(s). Most of all - is ASB an abrupt instability or rather a gradual transition as would be dictated by microstructural evolutions? This paper reports thorough microstructural characterizations that clearly show the gradual character of the phenomenon, best described as a nucleation and growth failure mechanism, and not as an abrupt instability as previously thought. These observations are coupled to a simple numerical model that illustrates them. PMID:27849023

  16. Adiabatic cooling of solar wind electrons

    NASA Technical Reports Server (NTRS)

    Sandbaek, Ornulf; Leer, Egil

    1992-01-01

    In thermally driven winds emanating from regions in the solar corona with base electron densities of n0 not less than 10 exp 8/cu cm, a substantial fraction of the heat conductive flux from the base is transfered into flow energy by the pressure gradient force. The adiabatic cooling of the electrons causes the electron temperature profile to fall off more rapidly than in heat conduction dominated flows. Alfven waves of solar origin, accelerating the basically thermally driven solar wind, lead to an increased mass flux and enhanced adiabatic cooling. The reduction in electron temperature may be significant also in the subsonic region of the flow and lead to a moderate increase of solar wind mass flux with increasing Alfven wave amplitude. In the solar wind model presented here the Alfven wave energy flux per unit mass is larger than that in models where the temperature in the subsonic flow is not reduced by the wave, and consequently the asymptotic flow speed is higher.

  17. High-energy and low-energy collision-induced dissociation of protonated flavonoids generated by MALDI and by electrospray ionization

    NASA Astrophysics Data System (ADS)

    March, Raymond E.; Li, Hongxia; Belgacem, Omar; Papanastasiou, Dimitris

    2007-04-01

    Product ion mass spectra of a series of nine protonated flavonoids have been observed by electrospray ionization combined with quadrupole/time-of-flight (ESI QTOF), and matrix-assisted laser desorption ionization combined either with quadrupole ion trap (MALDI QIT) tandem mass spectrometry or time-of-flight tandem mass spectrometry (MALDI TOF ReTOF). The compounds examined are 3,6-, 3,2'-, and 3,3'-dihydoxyflavone, apigenin (5,7,4'-trihydroxyflavone), luteolin (5,7,3',4'-tetrahydroxyflavone), apigenin-7-O-glucoside, hesperidin (5,7,3'-trihydroxy-4'-methoxyflavanone), daidzen (7,4'-dihydroxyisoflavone), and rutin (quercitin-3-O-rutinoside) where quercitin is 3,5,7,3',4'-pentahydroxyflavone; sodiated rutin was examined also. The center-of-mass energies in ESI QTOF and MALDI QIT are similar (1-4 eV) and their product ion mass spectra are virtually identical. In the MALDI TOF ReTOF instrument, center-of-mass energies range from 126-309 eV for sodiated rutin to protonated dihydroxyflavones, respectively. Due to the high center-of-mass energies available with the MALDI TOF ReTOF instrument, some useful structural information may be obtained; however, with increasing precursor mass/charge ratio, product ion mass spectra become simplified so as to be of limited structural value. Electronic excitation of the protonated (and sodiated) species examined here offers an explanation for the very simple product ion mass spectra observed particularly for glycosylated flavonoids.

  18. Recombination processes in a flowing magnetized plasma: Application to ionization energy recovery in the variable specific impulse magnetoplasma rocket (VASIMR)

    NASA Astrophysics Data System (ADS)

    Chavers, Donald Gregory

    Electric propulsion involves the acceleration of charged particles (ions and electrons) through electric and magnetic body forces. The collection of these charged particles, or plasma, cannot be stored but must be created in-situ. Therefore, energy must be supplied to a neutral gas to create the plasma that is accelerated by the body forces. The energy that is used to create the plasma, i.e., ionization energy, is typically lost, "frozen" in the exhaust of the thruster. When the kinetic energy in the plasma flow is much larger than the energy used to create the plasma, this frozen-flow loss is negligible. Conversely, if the frozen-flow loss is a major fraction of the total plasma energy, its recovery, even in a partial way, may improve the energy efficiency of the thruster while also providing a potential means for thrust augmentation. This dissertation investigates the underlying physics, which could enable the practical recovery of frozen-flow losses by processes such as surface and volume recombination. For surface recombination, the ions approach the surface of the metal and are neutralized by electrons from the metal via the Auger neutralization process. For volume recombination, the ions and electrons recombine, with energy released via line radiation or by transferring energy to a third body such as another electron. Since the total energy of the neutralized ion, an atom, is less than the total energy of the ion and electron pair before recombination, conservation of energy requires the release of energy as the ion and electron recombine. The measurements described in this dissertation were performed on the VX-10 experiment, a plasma device supporting the development of the Variable Specific Impulse Magnetoplasma Rocket (VASIMR) concept and located at the Advanced Space Propulsion Laboratory of the Johnson Space Center. Results suggest that the recombination energy can be recovered. The available energy and power recovered depends on the local plasma

  19. Hydrodynamic Models of Line-Driven Accretion Disk Winds III: Local Ionization Equilibrium

    NASA Technical Reports Server (NTRS)

    Pereyra, Nicolas Antonio; Kallman, Timothy R.; White, Nicholas E. (Technical Monitor)

    2002-01-01

    We present time-dependent numerical hydrodynamic models of line-driven accretion disk winds in cataclysmic variable systems and calculate wind mass-loss rates and terminal velocities. The models are 2.5-dimensional, include an energy balance condition with radiative heating and cooling processes, and includes local ionization equilibrium introducing time dependence and spatial dependence on the line radiation force parameters. The radiation field is assumed to originate in an optically thick accretion disk. Wind ion populations are calculated under the assumption that local ionization equilibrium is determined by photoionization and radiative recombination, similar to a photoionized nebula. We find a steady wind flowing from the accretion disk. Radiative heating tends to maintain the temperature in the higher density wind regions near the disk surface, rather than cooling adiabatically. For a disk luminosity L (sub disk) = solar luminosity, white dwarf mass M(sub wd) = 0.6 solar mass, and white dwarf radii R(sub wd) = 0.01 solar radius, we obtain a wind mass-loss rate of M(sub wind) = 4 x 10(exp -12) solar mass yr(exp -1) and a terminal velocity of approximately 3000 km per second. These results confirm the general velocity and density structures found in our earlier constant ionization equilibrium adiabatic CV wind models. Further we establish here 2.5D numerical models that can be extended to QSO/AGN winds where the local ionization equilibrium will play a crucial role in the overall dynamics.

  20. Mass analyzed threshold ionization spectroscopy of p -aminophenol cation and the substitution effect

    NASA Astrophysics Data System (ADS)

    Xie, Yan; Lin, Jung Lee; Tzeng, Wen Bih

    2004-10-01

    The mass analyzed threshold ionization (MATI) spectra of p-aminophenol have been recorded by ionizing via the vibrationless 0 0 and vibrational 6a 1, 12 1, and 1 1 levels in the S 1 state. The adiabatic ionization energy (IE) of this molecule is determined to be 58,822 ± 5 cm -1. The frequencies of ring vibrational modes 6a, 12, 1, and 18b of the cation are measured to be 458, 768, 835, and 1181 cm -1, respectively. Comparing these new data of p-aminophenol with those of several p-substituted anilines and p-substituted phenols leads to a better understanding about the substitution effects on the IE as well as the cation vibration.

  1. Mass-analyzed threshold ionization spectroscopy of 1-bromopropane through dissociative intermediate states

    NASA Astrophysics Data System (ADS)

    Zhang, Song; Wang, Yanmei; Tang, Bifeng; Zheng, Qiusha; Zhang, Bing

    2006-02-01

    One-color two-photon ionization of 1-bromopropane, resulting in the 1-C 3H 7Br + ions in the X2E and X2E electronic states, is investigated using mass-analyzed threshold ionization (MATI) spectroscopy. The adiabatic ionization energies of two spin states are found to be 82 257 ± 5 and 84 823 ± 5 cm -1, respectively. The two-photon MATI spectrum exhibits an extensive vibrational structure. The active modes, including the C-Br stretching, the CH 2-Br wagging, the CH 2 and the CH 3 rocking modes, are observed and reliable values for these vibrational frequencies are obtained. We have also performed ab initio and density functional calculations, which provide interpretation for our experimental finding.

  2. Fission fragment charge and mass distributions in 239Pu(n, f ) in the adiabatic nuclear energy density functional theory

    SciTech Connect

    Regnier, D.; Dubray, N.; Schunck, N.; Verriere, M.

    2016-05-13

    Here, accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics.

  3. Experimental and theoretical triple differential cross sections for electron-impact ionization of Ar (3p) for equal energy final state electrons

    NASA Astrophysics Data System (ADS)

    Amami, Sadek; Ozer, Zehra N.; Dogan, Mevlut; Yavuz, Murat; Varol, Onur; Madison, Don

    2016-09-01

    There have been several studies of electron-impact ionization of inert gases for asymmetric final state energy sharing and normally one electron has an energy significantly higher than the other. However, there have been relatively few studies examining equal energy final state electrons. Here we report experimental and theoretical triple differential cross sections for electron impact ionization of Ar (3p) for equal energy sharing of the outgoing electrons. Previous experimental results combined with some new measurements are compared with distorted wave born approximation (DWBA) results, DWBA results using the Ward-Macek (WM) approximation for the post collision interaction (PCI), and three-body distorted wave (3DW) which includes PCI without approximation. The results show that it is crucially important to include PCI in the calculation particularly for lower energies and that the WM approximation is valid only for high energies. The 3DW, on the other hand, is in reasonably good agreement with data down to fairly low energies.

  4. Computational Calculation Of The Ionization Energies Of The Human Prion Protein By The Coarse-grain Method

    NASA Astrophysics Data System (ADS)

    Lyu, Justin; Andrianarijaona, V. M.

    2016-05-01

    The causes of the misfolding of prion protein -i.e. the transformation of PrPC to PrPSc - have not been clearly elucidated. Many studies have focused on identifying possible chemical conditions, such as pH, temperature and chemical denaturation, that may trigger the pathological transformation of prion proteins (Weiwei Tao, Gwonchan Yoon, Penghui Cao, `` β-sheet-like formation during the mechanical unfolding of prion protein'', The Journal of Chemical Physics, 2015, 143, 125101). Here, we attempt to calculate the ionization energies of the prion protein, which will be able to shed light onto the possible causes of the misfolding. We plan on using the coarse-grain method which allows for a more feasible calculation time by means of approximation. We believe that by being able to approximate the ionization potential, particularly that of the regions known to form stable β-strands of the PrPSc form, the possible sources of denaturation, be it chemical or mechanical, may be narrowed down.

  5. Adiabatic compression and radiative compression of magnetic fields

    SciTech Connect

    Woods, C.H.

    1980-02-12

    Flux is conserved during mechanical compression of magnetic fields for both nonrelativistic and relativistic compressors. However, the relativistic compressor generates radiation, which can carry up to twice the energy content of the magnetic field compressed adiabatically. The radiation may be either confined or allowed to escape.

  6. Ionization By Impact Electrons in Solids: Electron Mean Free Path Fitted Over A Wide Energy Range

    SciTech Connect

    Ziaja, B; London, R A; Hajdu, J

    2005-06-09

    We propose a simple formula for fitting the electron mean free paths in solids both at high and at low electron energies. The free-electron-gas approximation used for predicting electron mean free paths is no longer valid at low energies (E < 50 eV), as the band structure effects become significant at those energies. Therefore we include the results of the band structure calculations in our fit. Finally, we apply the fit to 9 elements and 2 compounds.

  7. Non-adiabatic Rayleigh-Taylor instability

    NASA Astrophysics Data System (ADS)

    Canfield, Jesse; Denissen, Nicholas; Reisner, Jon

    2016-11-01

    Onset of Rayleigh-Taylor instability (RTI) in a non-adiabatic environment is investigated with the multi-physics numerical model, FLAG. This work was inspired by laboratory experiments of non-adiabatic RTI, where a glass vessel with a layer of tetrahyrdofuran (THF) below a layer of toluene was placed inside a microwave. THF, a polar solvent, readily absorbs electromagnetic energy from microwaves. Toluene, a non-polar solvent, is nearly transparent to microwave heating. The presence of a heat source in the THF layer produced convection and a time-dependent Atwood number (At). The system, initially in stable hydrostatic equilibrium At < 0 , was set into motion by microwave induced, volumetric heating of the THF. The point when At > 0 , indicates that the system is RTI unstable. The observed dominant mode at the onset of RTI was the horizontal length scale of the vessel. This scale is contrary to classical RTI, where the modes start small and increases in scale with time. It is shown that the dominant RTI mode observed in the experiments was determined by the THF length scale prior to RTI. The dominant length scale transitions from the THF to the toluene via the updrafts and downdrafts in the convective cells. This happens when At passes from negative to positive. This work was funded by the Advanced Simulation and Computing Program.

  8. State selective Rydberg charge transfer and ionization in low energy ion-atom collisions

    NASA Astrophysics Data System (ADS)

    Perumal, A. N.; Tripathi, D. N.

    1998-10-01

    The Classical Trajectory Monte Carlo (CTMC) simulation method with a core modified interaction potential has been used to study the single charge transfer in Na +and Ar + ions colliding with a variety of state selected Na Rydberg atom targets ( n=24, 28, 33, 40 and l=2) in the reduced velocity region v=0.2-2.0. The experimentally observed structures in the total capture cross section versus reduced velocity curves are reproduced by CTMC method. The n-distribution of final capture state has got two peaks viz. first one at nf= ni and the second one at a higher nf depending on the initial angular momentum in the velocity regime 0.4-0.6. These structures have been explained in terms of quasimolecular-ion formation and a classical model proposed by Roy et al. (B.N. Roy, D.N. Tripathi, D.K. Rai, Phys. Rev. A 5 (1972) 1252). The CTMC ionization cross section results are benchmarked with the recent experimental measurement of Makarov et al. (O.P. Makarov, D.M. Homan, O.P. Sorokina, K.B. MacAdam, in: F. Aumayr, G. Betz, H.P. Winter (Eds.), Proceedings of the 20th International Conference on the Physics of Electronics and Atomic Collisions, Vienna, 1997, p. FR052) for Na +-Na(24 d).

  9. Monte Carlo aided design of an improved well-type ionization chamber for low energy brachytherapy sources

    SciTech Connect

    Bohm, Tim D.; Micka, John A.; De Werd, Larry A.

    2007-04-15

    The determination of the air kerma strength of a brachytherapy seed is necessary for effective treatment planning. Well-type ionization chambers are used on site at therapy clinics to determine the air kerma strength of seeds. In this work, an improved well-type ionization chamber for low energy, low dose rate brachytherapy sources is designed using Monte Carlo transport calculations to aid in the design process. The design improvements are the elimination of the air density induced over-response effect seen in other air-communicating chambers for low energy photon sources, and a larger signal strength (response or current) for {sup 103}Pd and {sup 125}I based seeds. A prototype well chamber based on the Monte Carlo aided design but using graphite coated acrylic walls rather than the design basis air equivalent plastic (C-552) walls was constructed and experimentally evaluated. The prototype chamber produced an 85% stronger signal when measuring a commonly used {sup 103}Pd seed and a 26% stronger signal when measuring a commonly used {sup 125}I seed when compared to another commonly used well chamber. The normalized P{sub TP} corrected chamber response is, at most, 1.3% and 2.4% over unity for air densities/pressures corresponding to an elevation of 3048 m (10 000 feet) above sea level for the commonly used {sup 103}Pd and {sup 125}I based seeds respectively. Comparing calculated and measured chamber responses for common {sup 103}Pd and {sup 125}I based brachytherapy seeds show agreement within 0.6% and 0.2%, respectively. We conclude that Monte Carlo transport calculations accurately model the response of this new well chamber and in general can be used to predict the response of well chambers. The prototype chamber built in this work responds as predicted by the Monte Carlo calculations.

  10. One-color two-photon mass-analyzed threshold ionization spectroscopy of ethyl bromide through a dissociative intermediate state

    NASA Astrophysics Data System (ADS)

    Tang, Bifeng; Zhang, Song; Wang, Yanmei; Tang, Ying; Zhang, Bing

    2005-10-01

    Mass-analyzed threshold ionization (MATI) spectra of ethyl bromide were obtained using one-color two-photon ionization through a dissociative intermediate state. Accurate values for the adiabatic ionization energy have been obtained, 83099±5 and 85454±5cm-1 for the X˜1E2 and X˜2E2 states of the ethyl bromide cation, respectively, giving a splitting of 2355±10cm-1. Compared with conventional photoelectron data, the two-photon MATI spectrum exhibited a more extensive vibrational structure with a higher resolution, mainly containing the modes involving the dissociation coordinate. The observed modes were analyzed and discussed in terms of wave packet evolving on the potential-energy surface of the dissociative state.

  11. Asymmetric electron energy sharing in electron-impact double ionization of helium

    NASA Astrophysics Data System (ADS)

    Silenou Mengoue, M.; Tetchou Nganso, H. M.

    2016-12-01

    We present the fully fivefold differential cross sections (FDCSs) for (e ,3 e ) processes in helium within the first Born approximation. The calculation is performed for a coplanar geometry in which the incident electron is fast (˜6 keV), the momentum transfer is small (0.24 a.u.), and for an asymmetric energy sharing between both slow ejected electrons at excess energy of 20 eV. Two cases have been considered: E1=15 eV, E2=5 eV and E1=8 eV, E2=12 eV. While waiting for new theoretical and experimental results for confrontations, in particular for asymmetric energy sharing, our results clearly demonstrate that, for the same incident energy, the same momentum transfer and the same excess energy, the (e ,3 e ) process in helium with asymmetric energy sharing between ejected electrons is more likely than the case with symmetric energy sharing. The two- and three-dimensional representation of the FDCSs covering all possible values of the angle of ejections are presented and discussed. The theoretical cross sections are calculated by using a compact-kernel-integral-equation approach associated with the Jacobi matrix method to calculate a three-body wave function and which leads to a full convergence in terms of the basis size.

  12. Internal energy distribution of peptides in electrospray ionization : ESI and collision-induced dissociation spectra calculation.

    PubMed

    Pak, Alireza; Lesage, Denis; Gimbert, Yves; Vékey, Károly; Tabet, Jean-Claude

    2008-04-01

    The internal energy of ions and the timescale play fundamental roles in mass spectrometry. The main objective of this study is to estimate and compare the internal energy distributions of different ions (different nature, degree of freedom 'DOF' and fragmentations) produced in an electrospray source (ESI) of a triple-quadrupole instrument (Quattro I Micromass). These measurements were performed using both the Survival Yield method (as proposed by De Pauw) and the MassKinetics software (kinetic model introduced by Vékey). The internal energy calibration is the preliminary step for ESI and collision-induced dissociation (CID) spectra calculation. meta-Methyl-benzylpyridinium ion and four protonated peptides (YGGFL, LDIFSDF, LDIFSDFR and RLDIFSDF) were produced using an electrospray source. These ions were used as thermometer probe compounds. Cone voltages (V(c)) were linearly correlated with the mean internal energy values () carried by desolvated ions. These mean internal energy values seem to be slightly dependent on the size of the studied ion. ESI mass spectra and CID spectra were then simulated using the MassKinetics software to propose an empirical equation for the mean internal energy () versus cone voltage (V(c)) for different source temperatures (T): < E(int) > = [405 x 10(-6) - 480 x 10(-9) (DOF)] V(c)T + E(therm)(T). In this equation, the E(therm)(T) parameter is the mean internal energy due to the source temperature at 0 V(c).

  13. Invalidity of the quantitative adiabatic condition and general conditions for adiabatic approximations

    NASA Astrophysics Data System (ADS)

    Li, Dafa

    2016-05-01

    The adiabatic theorem was proposed about 90 years ago and has played an important role in quantum physics. The quantitative adiabatic condition constructed from eigenstates and eigenvalues of a Hamiltonian is a traditional tool to estimate adiabaticity and has proven to be the necessary and sufficient condition for adiabaticity. However, recently the condition has become a controversial subject. In this paper, we list some expressions to estimate the validity of the adiabatic approximation. We show that the quantitative adiabatic condition is invalid for the adiabatic approximation via the Euclidean distance between the adiabatic state and the evolution state. Furthermore, we deduce general necessary and sufficient conditions for the validity of the adiabatic approximation by different definitions.

  14. Detection of High Energy Cosmic Ray with the Advanced Thin Ionization Calorimeter (ATIC)

    NASA Technical Reports Server (NTRS)

    Fazely, Ali R.

    2003-01-01

    ATIC is a balloon-borne investigation of cosmic ray spectra, from below 50 GeV to near 100 TeV total energy, using a fully active Bismuth Gemmate (BGO) calorimeter. It is equipped with the first large area mosaic of small fully depleted silicon detector pixels capable of charge identification in cosmic rays from H to Fe. As a redundancy check for the charge identification and a coarse particle tracking system, three projective layers of x-y scintillator hodoscopes were employed, above, in the center and below a Carbon interaction 'target'. Very high energy gamma-rays and their energy spectrum may provide insight to the flux of extremely high energy neutrinos which will be investigated in detail with several proposed cubic kilometer scale neutrino observatories in the next decade.

  15. Holes bound as small polarons to acceptor defects in oxide materials: why are their thermal ionization energies so high?

    NASA Astrophysics Data System (ADS)

    Schirmer, O. F.

    2011-08-01

    Holes bound to acceptor defects in oxide materials usually need comparatively high energies, of the order of 0.5-1.0 eV, to be ionized thermally to the valence band maximum. It is discussed that this has to be attributed to the stabilization of such holes by mainly short range interactions with the surrounding lattice, leading to the formation of small O - polarons. This is tantamount to the localization of the hole at only one of several equivalent oxygen ions next to the defect. The hole stabilizing energies can be determined experimentally from the related intense optical absorption bands. This paper exploits previous phenomenological studies of bound-hole small polarons in order to account for the large hole stabilization energies on this basis. A compilation demonstrates that bound-hole small polarons occur rather often in oxides and also in some related materials. The identification of such systems is based on EPR and optical studies and also on recent advanced electronic structure calculations.

  16. Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds.

    PubMed

    Sviatenko, Liudmyla K; Gorb, Leonid; Hill, Frances C; Leszczynski, Jerzy

    2013-05-15

    A number of density functionals was utilized to predict gas-phase adiabatic ionization potentials (IPs) for nitrogen-rich heterocyclic compounds. Various solvation models were applied to the calculation of difference in free energies of solvation of oxidized and reduced forms of heterocyclic compounds in acetonitrile (AN) for correct reproduction of their standard oxidation potentials. We developed generally applicable protocols that could successfully predict the gas-phase adiabatic ionization potentials of nitrogen-rich heterocyclic compounds and their standard oxidation potentials in AN. This approach is supported by a MPW1K/6-31+G(d) level of theory which uses SMD(UA0) approximation for estimation of solvation energy of neutral molecules and PCM(UA0) model for ionized ones. The mean absolute derivation (MAD) and root mean square error (RMSE) of the current theoretical models for IP are equal to 0.22 V and 0.26, respectively, and for oxidation potentials MAD = 0.13 V and RMSE = 0.17.

  17. Above-threshold ionization of Mg by linearly and circularly polarized laser fields: Origin of the subpeaks in the photoelectron energy spectra

    SciTech Connect

    Nakajima, Takashi; Buica, Gabriela

    2006-08-15

    We theoretically investigate above-threshold ionization of Mg by linearly and circularly polarized fs laser pulses. We find that the above-threshold ionization peaks are accompanied by small subpeaks for both linearly and circularly polarized pulses. We interpret the physical origin of the subpeaks as above-threshold ionization from the low-lying bound states which are far off-resonantly excited by the spectral wing of the pulse. This interpretation is confirmed by our comparative numerical studies. Furthermore, we provide a clear explanation of why this kind of subpeak in the photoelectron energy spectra has not been reported for smaller photon energies with Mg and other commonly used atoms such as H and rare gas atoms.

  18. Ionization Thresholds of Small Carbon Clusters: Tunable VUVExperiments and Theory

    SciTech Connect

    Belau, Leonid; Wheeler, Steven E.; Ticknor, Brian W.; Ahmed,Musahid; Leone, Stephen R.; Allen, Wesley D.; Schaefer III, Henry F.; Duncan, Michael A.

    2007-07-31

    Small carbon clusters (Cn, n = 2-15) are produced in amolecular beam by pulsed laser vaporization and studied with vacuumultraviolet (VUV) photoionization mass spectrometry. The required VUVradiation in the 8-12 eV range is provided by the Advanced Light Source(ALS) at the Lawrence Berkeley National Laboratory. Mass spectra atvarious ionization energies reveal the qualitative relative abundances ofthe neutral carbon clusters produced. By far the most abundant species isC3. Using the tunability of the ALS, ionization threshold spectra arerecorded for the clusters up to 15 atoms in size. The ionizationthresholds are compared to those measured previously with charge-transferbracketing methods. To interpret the ionization thresholds for differentcluster sizes, new ab initio calculations are carried out on the clustersfor n = 4-10. Geometric structures are optimized at the CCSD(T) levelwith cc-pVTZ (or cc-pVDZ) basis sets, and focal point extrapolations areapplied to both neutral and cation species to determine adiabatic andvertical ionization potentials. The comparison of computed and measuredionization potentials makes it possible to investigate the isomericstructures of the neutral clusters produced in this experiment. Themeasurements are inconclusive for the n = 4-6 species because ofunquenched excited electronic states. However, the data provide evidencefor the prominence of linear structures for the n = 7, 9, 11, 13 speciesand the presence of cyclic C10.

  19. K -shell ionization cross sections of Al, Si, S, Ca, and Zn for oxygen ions in the energy range 1. 1--8 MeV

    SciTech Connect

    Geretschlaeger, M. ); Smit, Z. ); Steinbauer, E. )

    1992-03-01

    {ital K}-shell ionization cross sections induced by 1.1--8-MeV oxygen ions in Al, Si, S, Ca, and Zn were measured using different target thicknesses. The cross sections for vanishingly thin and for charge-equilibrium targets were obtained by extrapolation. The experimental results are compared to the perturbed stationary-state approximation with energy-loss, Coulomb, and relativistic corrections (ECPSSR) cross sections (Brandt and Lapicki, Phys. Rev. A 23, 1717 (1981)), to the modification of the ECPSSR theory (MECPSSR) (Benka, Geretschlaeger, and Paul, J. Phys. (Paris) Colloq. Suppl. 12, C9-251 (1987)), to the theory for direct Coulomb ionization of the 1{ital s}{sigma} molecular orbital (Montenegro and Sigaud, J. Phys. B 18, 299 (1985)), and to several semiclassical approximation codes using either the united atom binding procedure or the variational approach of Andersen {ital et} {ital al}. (Nucl. Instrum. Methods 192, 79 (1982)). The cross sections were also compared to the statistical molecular-orbital theory of inner-shell ionization for (nearly) symmetric atomic collisions (Mittelman and Wilets, Phys. Rev. 154, 12 (1967)). For fast collisions ({xi}{similar to}1), the ionization cross sections are well reproduced by theories for direct Coulomb ionization. For slower collisions ({xi}{lt}1), the experimental cross sections are systematically higher than the direct-ionization values, but they agree satisfactorily with the summed cross sections for direct Coulomb ionization and for molecular-orbital ionization. Best agreement (within a factor of 2) was found for the sums of MECPSSR and statistical cross sections.

  20. Benchmark theoretical study of the ionization threshold of benzene and oligoacenes

    NASA Astrophysics Data System (ADS)

    Deleuze, M. S.; Claes, L.; Kryachko, E. S.; François, J.-P.

    2003-08-01

    In straightforward continuation of Green's function studies of the ultraviolet photoelectron spectra of polycyclic aromatic compounds [Deleuze et al., J. Chem. Phys. 115, 5859 (2001); M. S. Deleuze, ibid. 116, 7012 (2002)], we present a benchmark theoretical determination of the ionization thresholds of benzene, naphthalene, anthracene, naphthacene (tetracene), pentacene, and hexacene, within chemical accuracy [0.02-0.07 eV]. The vertical ionization potentials of these compounds have been obtained from series of single-point calculations at the Hartree-Fock, second-, third-, and partial fourth-order Møller-Plesset (MP2, MP3, MP4SDQ) levels, and from coupled cluster calculations including single and double excitations (CCSD) as well as a perturbative estimate of connected triple excitations [CCSD(T)], using basis sets of improving quality, introducing up to 510, 790, 1070, 1350, 1630, and 1910 basis functions in the computations, respectively. A focal point analysis of the convergence of the calculated ionization potentials has been performed in order to extrapolate the CCSD(T) results to an asymptotically (cc-pV∞Z) complete basis set. The present results confirm the adequacy of the outer-valence Green's function scheme for strongly correlated systems. Adiabatic ionization energies have been further determined by incorporating Beck-three-parameter Lee-Yang-Parr functional corrections for zero-point vibrational energies and for geometrical relaxations. Extension of the analysis to the CCSD(T)/cc-pV∞Z level shows that the energy minimum form of the benzene radical cation is an obtuse structure related to the 2B2g state. Isotopic shifts of the adiabatic ionization potentials, due to deuterium substitution of hydrogens, have also been discussed.

  1. Direct effects of ionizing radiation on integral membrane proteins. Noncovalent energy transfer requires specific interpeptide interactions

    SciTech Connect

    Jhun, E.; Jhun, B.H.; Jones, L.R.; Jung, C.Y. )

    1991-05-25

    The 12 transmembrane alpha helices (TMHs) of human erythrocyte glucose transporter were individually cut by pepsin digestion as membrane-bound 2.5-3.5-kDa peptide fragments. Radiation-induced chemical degradation of these fragments showed an average target size of 34 kDa. This is 10-12 x larger than the average size of an individual TMH, demonstrating that a significant energy transfer occurs among these TMHs in the absence of covalent linkage. Heating this TMH preparation at 100{degree}C for 15 min reduced the target size to 5 kDa or less, suggesting that the noncovalent energy transfer requires specific helix-helix interactions. Purified phospholamban, a small (6-kDa) integral membrane protein containing a single TMH, formed a pentameric assembly in sodium dodecyl sulfate. The chemical degradation target size of this phospholamban pentamer was 5-6 kDa, illustrating that not all integral membrane protein assemblies permit intersubunit energy transfer. These findings together with other published observations suggest strongly that significant noncovalent energy transfer can occur within the tertiary and quaternary structure of membrane proteins and that as yet undefined proper molecular interactions are required for such covalent energy transfer. Our results with pepsin-digested glucose transporter also illustrate the importance of the interhelical interaction as a predominating force in maintaining the tertiary structure of a transmembrane protein.

  2. An (e, 2e + ion) study of low-energy electron-impact ionization and fragmentation of tetrahydrofuran with high mass and energy resolutions

    SciTech Connect

    Ren, Xueguang Pflüger, Thomas; Weyland, Marvin; Baek, Woon Yoon; Rabus, Hans; Ullrich, Joachim; Dorn, Alexander

    2014-10-07

    We study the low-energy (E{sub 0} = 26 eV) electron-impact induced ionization and fragmentation of tetrahydrofuran using a reaction microscope. All three final-state charged particles, i.e., two outgoing electrons and one fragment ion, are detected in triple coincidence such that the momentum vectors and, consequently, the kinetic energies for charged reaction products are determined. The ionic fragments are clearly identified in the experiment with a mass resolution of 1 amu. The fragmentation pathways of tetrahydrofuran are investigated by measuring the ion kinetic energy spectra and the binding energy spectra where an energy resolution of 1.5 eV has been achieved using the recently developed photoemission electron source. Here, we will discuss the fragmentation reactions for the cations C{sub 4}H{sub 8}O{sup +}, C{sub 4}H{sub 7}O{sup +}, C{sub 2}H{sub 3}O{sup +}, C{sub 3}H{sub 6}{sup +}, C{sub 3}H{sub 5}{sup +}, C{sub 3}H{sub 3}{sup +}, CH{sub 3}O{sup +}, CHO{sup +}, and C{sub 2}H{sub 3}{sup +}.

  3. Low-energy structures in strong field ionization revealed by quantum orbits.

    PubMed

    Yan, Tian-Min; Popruzhenko, S V; Vrakking, M J J; Bauer, D

    2010-12-17

    Experiments on atoms in intense laser pulses and the corresponding exact ab initio solutions of the time-dependent Schrödinger equation (TDSE) yield photoelectron spectra with low-energy features that are not reproduced by the otherwise successful work horse of strong field laser physics: the "strong field approximation" (SFA). In the semiclassical limit, the SFA possesses an appealing interpretation in terms of interfering quantum trajectories. It is shown that a conceptually simple extension towards the inclusion of Coulomb effects yields very good agreement with exact TDSE results. Moreover, the Coulomb quantum orbits allow for a physically intuitive interpretation and detailed analysis of all low-energy features in the semiclassical regime, in particular, the recently discovered "low-energy structure" [C. I. Blaga, Nature Phys. 5, 335 (2009) and W. Quan, Phys. Rev. Lett. 103, 093001 (2009).

  4. Identification of four rotamers of m-methoxystyrene by resonant two-photon ionization and mass analyzed threshold ionization spectroscopy

    NASA Astrophysics Data System (ADS)

    Xu, Yanqi; Tzeng, Sheng Yuan; Shivatare, Vidya; Takahashi, Kaito; Zhang, Bing; Tzeng, Wen Bih

    2015-03-01

    We report the vibronic and cation spectra of four rotamers of m-methoxystyrene, recorded by using the two-color resonant two-photon ionization and mass-analyzed threshold ionization techniques. The excitation energies of the S1← S0 electronic transition are found to be 32 767, 32 907, 33 222, and 33 281 cm-1, and the corresponding adiabatic ionization energies are 65 391, 64 977, 65 114, and 64 525 cm-1 for these isomeric species. Most of the observed active vibrations in the electronically excited S1 and cationic ground D0 states involve in-plane ring deformation and substituent-sensitive bending motions. It is found that the relative orientation of the methoxyl with respect to the vinyl group does not influence the vibrational frequencies of the ring-substituent bending modes. The two dimensional potential energy surface calculations support our experimental finding that the isomerization is restricted in the S1 and D0 states.

  5. Identification of four rotamers of m-methoxystyrene by resonant two-photon ionization and mass analyzed threshold ionization spectroscopy

    SciTech Connect

    Xu, Yanqi; Tzeng, Sheng Yuan; Takahashi, Kaito; Shivatare, Vidya; Zhang, Bing; Tzeng, Wen Bih

    2015-03-28

    We report the vibronic and cation spectra of four rotamers of m-methoxystyrene, recorded by using the two-color resonant two-photon ionization and mass-analyzed threshold ionization techniques. The excitation energies of the S{sub 1}← S{sub 0} electronic transition are found to be 32 767, 32 907, 33 222, and 33 281 cm{sup −1}, and the corresponding adiabatic ionization energies are 65 391, 64 977, 65 114, and 64 525 cm{sup −1} for these isomeric species. Most of the observed active vibrations in the electronically excited S{sub 1} and cationic ground D{sub 0} states involve in-plane ring deformation and substituent-sensitive bending motions. It is found that the relative orientation of the methoxyl with respect to the vinyl group does not influence the vibrational frequencies of the ring-substituent bending modes. The two dimensional potential energy surface calculations support our experimental finding that the isomerization is restricted in the S{sub 1} and D{sub 0} states.

  6. The Effects of the Pauli Exclusion Principle in Determining the Ionization Energies of the Helium Atom and Helium-Like Ions

    ERIC Educational Resources Information Center

    Deeney, F. A.; O'Leary, J. P.

    2012-01-01

    For helium and helium-like ions, we have examined the differences between the values of the ionization energies as calculated from the Bohr theory and those measured in experiments. We find that these differences vary linearly with the atomic number of the system. Using this result, we show how the Bohr model for single-electron systems may be…

  7. Mass analyzed threshold ionization spectroscopy of p-methylanisole cation and the substitution effect

    NASA Astrophysics Data System (ADS)

    Huang, Jiangou; Li, Changyong; Tzeng, Wen Bih

    2005-10-01

    The adiabatic ionization energy of p-methylanisole is measured to be 63 972 ± 5 cm -1, which is red-shifted with respect to those of anisole and toluene. This indicates that the interaction of either CH 3 or OCH 3 group with the ring is stronger in the cationic D 0 state than that in the neutral S 0 state. Most of the observed MATI bands result from in-plane ring vibrations. The frequencies of vibrations 9b, 6a, and 1 of the p-methylanisole cation are found to be 407, 515, and 811 cm -1, respectively.

  8. Attosecond control of dissociative ionization of O{sub 2} molecules

    SciTech Connect

    Siu, W.; Kelkensberg, F.; Gademann, G.; Rouzee, A.; Vrakking, M. J. J.; Johnsson, P.; Dowek, D.; Lucchini, M.; Calegari, F.; De Giovannini, U.; Rubio, A.; Lucchese, R. R.; Kono, H.; Lepine, F.

    2011-12-15

    We demonstrate that dissociative ionization of O{sub 2} can be controlled by the relative delay between an attosecond pulse train (APT) and a copropagating infrared (IR) field. Our experiments reveal a dependence of both the branching ratios between a range of electronic states and the fragment angular distributions on the extreme ultraviolet (XUV) to IR time delay. The observations go beyond adiabatic propagation of dissociative wave packets on IR-induced quasistatic potential energy curves and are understood in terms of an IR-induced coupling between electronic states in the molecular ion.

  9. Communication: On the first ionization threshold of the C2H radical.

    PubMed

    Gans, B; Garcia, G A; Holzmeier, F; Krüger, J; Röder, A; Lopes, A; Fittschen, C; Loison, J-C; Alcaraz, C

    2017-01-07

    The slow photoelectron spectrum of the ethynyl radical has been recorded for the first time by using the DESIRS beamline of the SOLEIL synchrotron facility. Ethynyl was generated using a microwave discharge flow tube. The observation of the X(+)Π3←XΣ+2 transition allowed the first direct measurement of the adiabatic ionization threshold of this radical (EI = 11.641(5) eV). The experimental results are supported by ab initio calculations. Our preliminary investigation of the cationic ground state potential energy surfaces predicts a non-negligible Renner-Teller effect which has not been discussed previously.

  10. Quantum Adiabatic Optimization and Combinatorial Landscapes

    NASA Technical Reports Server (NTRS)

    Smelyanskiy, V. N.; Knysh, S.; Morris, R. D.

    2003-01-01

    In this paper we analyze the performance of the Quantum Adiabatic Evolution (QAE) algorithm on a variant of Satisfiability problem for an ensemble of random graphs parametrized by the ratio of clauses to variables, gamma = M / N. We introduce a set of macroscopic parameters (landscapes) and put forward an ansatz of universality for random bit flips. We then formulate the problem of finding the smallest eigenvalue and the excitation gap as a statistical mechanics problem. We use the so-called annealing approximation with a refinement that a finite set of macroscopic variables (verses only energy) is used, and are able to show the existence of a dynamic threshold gamma = gammad, beyond which QAE should take an exponentially long time to find a solution. We compare the results for extended and simplified sets of landscapes and provide numerical evidence in support of our universality ansatz.

  11. Adiabatic connection at negative coupling strengths

    SciTech Connect

    Seidl, Michael; Gori-Giorgi, Paola

    2010-01-15

    The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength alpha (with attractive electrons). In the extreme limit alpha->-infinity a simple physical solution is presented and its implications for DFT (as well as its limitations) are discussed. For two-electron systems (a case in which the present solution can be calculated exactly), we find that an interpolation between the limit alpha->-infinity and the opposite limit of infinitely strong repulsion (alpha->+infinity) yields a rather accurate estimate of the second-order correlation energy E{sub c}{sup GL2}[rho] for several different densities rho, without using virtual orbitals. The same procedure is also applied to the Be isoelectronic series, analyzing the effects of near degeneracy.

  12. Ionization photophysics and spectroscopy of dicyanoacetylene

    SciTech Connect

    Leach, Sydney E-mail: Martin.Schwell@lisa.u-pec.fr; Champion, Norbert; Schwell, Martin E-mail: Martin.Schwell@lisa.u-pec.fr; Bénilan, Yves; Fray, Nicolas; Gazeau, Marie-Claire; Garcia, Gustavo A.; Gaie-Levrel, François; Guillemin, Jean-Claude

    2013-11-14

    Photoionization of dicyanoacetylene was studied using synchrotron radiation over the excitation range 8–25 eV, with photoelectron-photoion coincidence techniques. The absolute ionization cross-section and detailed spectroscopic aspects of the parent ion were recorded. The adiabatic ionization energy of dicyanoacetylene was measured as 11.80 ± 0.01 eV. A detailed analysis of the cation spectroscopy involves new aspects and new assignments of the vibrational components to excitation of the quasi-degenerate A{sup 2}Π{sub g}, B{sup 2}Σ{sub g}{sup +} states as well as the C{sup 2}Σ{sub u}{sup +} and D{sup 2}Π{sub u} states of the cation. Some of the structured autoionization features observed in the 12.4–15 eV region of the total ion yield spectrum were assigned to vibrational components of valence shell transitions and to two previously unknown Rydberg series converging to the D{sup 2}Π{sub u} state of C{sub 4}N{sub 2}{sup +}. The appearance energies of the fragment ions C{sub 4}N{sup +}, C{sub 3}N{sup +}, C{sub 4}{sup +}, C{sub 2}N{sup +}, and C{sub 2}{sup +} were measured and their heats of formation were determined and compared with existing literature values. Thermochemical calculations of the appearance potentials of these and other weaker ions were used to infer aspects of dissociative ionization pathways.

  13. Experimental determination of the effective point of measurement of cylindrical ionization chambers for high-energy photon and electron beams.

    PubMed

    Huang, Yanxiao; Willomitzer, Christian; Zakaria, Golam Abu; Hartmann, Guenther H

    2010-01-01

    Measurements of depth-dose curves in water phantom using a cylindrical ionization chamber require that its effective point of measurement is located at the measuring depth. Recommendations for the position of the effective point of measurement with respect to the central axis valid for high-energy electron and photon beams are given in dosimetry protocols. According to these protocols, the use of a constant shift P(eff) is currently recommended. However, this is still based on a very limited set of experimental results. It is therefore expected that an improved knowledge of the exact position of the effective point of measurement will further improve the accuracy of dosimetry. Recent publications have revealed that the position of the effective point of measurement is indeed varying with beam energy, field size and also with chamber geometry. The aim of this study is to investigate whether the shift of P(eff) can be taken to be constant and independent from the beam energy. An experimental determination of the effective point of measurement is presented based on a comparison between cylindrical chambers and a plane-parallel chamber using conventional dosimetry equipment. For electron beams, the determination is based on the comparison of halfvalue depth R(50) between the cylindrical chamber of interest and a well guarded plane-parallel Roos chamber. For photon beams, the depth of dose maximum, d(max), the depth of 80% dose, d(80), and the dose parameter PDD(10) were used. It was again found that the effective point of measurement for both, electron and photon beams Dosimetry, depends on the beam energy. The deviation from a constant value remains very small for photons, whereas significant deviations were found for electrons. It is therefore concluded that use of a single upstream shift value from the centre of the cylindrical chamber as recommended in current dosimetry protocols is adequate for photons, however inadequate for accurate electron beam dosimetry.

  14. Theory of Adiabatic Fountain Resonance

    NASA Astrophysics Data System (ADS)

    Williams, Gary A.

    2017-01-01

    The theory of "Adiabatic Fountain Resonance" with superfluid ^4{He} is clarified. In this geometry a film region between two silicon wafers bonded at their outer edge opens up to a central region with a free surface. We find that the resonance in this system is not a Helmholtz resonance as claimed by Gasparini et al., but in fact is a fourth sound resonance. We postulate that it occurs at relatively low frequency because the thin silicon wafers flex appreciably from the pressure oscillations of the sound wave.

  15. Adiabatic Wankel type rotary engine

    NASA Technical Reports Server (NTRS)

    Kamo, R.; Badgley, P.; Doup, D.

    1988-01-01

    This SBIR Phase program accomplished the objective of advancing the technology of the Wankel type rotary engine for aircraft applications through the use of adiabatic engine technology. Based on the results of this program, technology is in place to provide a rotor and side and intermediate housings with thermal barrier coatings. A detailed cycle analysis of the NASA 1007R Direct Injection Stratified Charge (DISC) rotary engine was performed which concluded that applying thermal barrier coatings to the rotor should be successful and that it was unlikely that the rotor housing could be successfully run with thermal barrier coatings as the thermal stresses were extensive.

  16. Double-electron capture by highly-ionized atoms isolated at very low energy

    NASA Astrophysics Data System (ADS)

    Fogwell Hoogerheide, Shannon; Dreiling, Joan M.; Sahiner, Arda; Tan, Joseph N.

    2016-05-01

    Charge exchange with background gases, also known as electron capture processes, is important in the study of comets, controlled fusion energy, anti-matter atoms, and proposed one-electron ions in Rydberg states. However, there are few experiments in the very low energy regime that could be useful for further theoretical development. At NIST, highly-charged ions extracted from an electron-beam ion trap can be isolated with energy < 10 eV in a compact Penning trap. By controlling the background gas pressure and composition, the charge exchange rates can be studied. Fully stripped neon or other ions are held in the trap for varying lengths of time and allowed to interact with different background gases at multiple pressures. The ions are then pulsed to a time-of-flight detector to count the population of each charge state. Analysis using a system of rate equations yields information about the ion cloud expansion and single-electron capture rates. A substantial amount of double-electron capture is also observed. We present the relative rates and discuss the error budget. SFH and JMD were funded by National Research Council Research Associateship Awards during some of this work.

  17. Ionization thresholds of small carbon clusters: tunable VUV experiments and theory.

    PubMed

    Belau, Leonid; Wheeler, Steven E; Ticknor, Brian W; Ahmed, Musahid; Leone, Stephen R; Allen, Wesley D; Schaefer, Henry F; Duncan, Michael A

    2007-08-22

    Small carbon clusters (Cn, n = 2-15) are produced in a molecular beam by pulsed laser vaporization and studied with vacuum ultraviolet (VUV) photoionization mass spectrometry. The required VUV radiation in the 8-12 eV range is provided by the Advanced Light Source (ALS) at the Lawrence Berkeley National Laboratory. Mass spectra at various ionization energies reveal the qualitative relative abundances of the neutral carbon clusters produced. By far the most abundant species is C3. Using the tunability of the ALS, ionization threshold spectra are recorded for the clusters up to 15 atoms in size. The ionization thresholds are compared to those measured previously with charge-transfer bracketing methods. To interpret the ionization thresholds for different cluster sizes, new ab initio calculations are carried out on the clusters for n = 4-10. Geometric structures are optimized at the CCSD(T) level with cc-pVTZ (or cc-pVDZ) basis sets, and focal point extrapolations are applied to both neutral and cation species to determine adiabatic and vertical ionization potentials. The comparison of computed and measured ionization potentials makes it possible to investigate the isomeric structures of the neutral clusters produced in this experiment. The measurements are inconclusive for the n = 4-6 species because of unquenched excited electronic states. However, the data provide evidence for the prominence of linear structures for the n = 7, 9, 11, 13 species and the presence of cyclic C10.

  18. Accurate ab initio predictions of ionization energies and heats of formation for the 2-propyl, phenyl, and benzyl radicals

    NASA Astrophysics Data System (ADS)

    Lau, K.-C.; Ng, C. Y.

    2006-01-01

    The ionization energies (IEs) for the 2-propyl (2-C3H7), phenyl (C6H5), and benzyl (C6H5CH2) radicals have been calculated by the wave-function-based ab initio CCSD(T)/CBS approach, which involves the approximation to the complete basis set (CBS) limit at the coupled cluster level with single and double excitations plus quasiperturbative triple excitation [CCSD(T)]. The zero-point vibrational energy correction, the core-valence electronic correction, and the scalar relativistic effect correction have been also made in these calculations. Although a precise IE value for the 2-C3H7 radical has not been directly determined before due to the poor Franck-Condon factor for the photoionization transition at the ionization threshold, the experimental value deduced indirectly using other known energetic data is found to be in good accord with the present CCSD(T)/CBS prediction. The comparison between the predicted value through the focal-point analysis and the highly precise experimental value for the IE(C6H5CH2) determined in the previous pulsed field ionization photoelectron (PFI-PE) study shows that the CCSD(T)/CBS method is capable of providing an accurate IE prediction for C6H5CH2, achieving an error limit of 35 meV. The benchmarking of the CCSD(T)/CBS IE(C6H5CH2) prediction suggests that the CCSD(T)/CBS IE(C6H5) prediction obtained here has a similar accuracy of 35 meV. Taking into account this error limit for the CCSD(T)/CBS prediction and the experimental uncertainty, the CCSD(T)/CBS IE(C6H5) value is also consistent with the IE(C6H5) reported in the previous HeI photoelectron measurement. Furthermore, the present study provides support for the conclusion that the CCSD(T)/CBS approach with high-level energy corrections can be used to provide reliable IE predictions for C3-C7 hydrocarbon radicals with an uncertainty of +/-35 meV. Employing the atomization scheme, we have also computed the 0 K (298 K) heats of formation in kJ/mol at the CCSD(T)/CBS level for 2-C3H7

  19. X-alpha calculation of transition energies in multiply ionized atoms

    NASA Technical Reports Server (NTRS)

    Ringers, D. A.; Chen, M. H.

    1974-01-01

    It is shown that the accuracy of calculations can be improved if appropriate (different) values of alpha are used for each configuration. Alternatively, the Slater Transition state can be used, wherein a total energy difference is related to a difference in single electron eigenvalues. By a series expansion, the value of alpha for an excited configuration can be related to its value for the ground state configuration. The terms Delta alpha (delta Epsilon/delta alpha) exhibit a similar dependence on atomic number as the ground state values of alpha. Results of sample calculations are reported and compared with experiment.

  20. Elastic scattering of low energy electrons in partially ionized dense semiclassical plasma

    SciTech Connect

    Dzhumagulova, K. N. Shalenov, E. O.; Ramazanov, T. S.

    2015-08-15

    Elastic scattering of electrons by hydrogen atoms in a dense semiclassical hydrogen plasma for low impact energies has been studied. Differential scattering cross sections were calculated within the effective model of electron-atom interaction taking into account the effect of screening as well as the quantum mechanical effect of diffraction. The calculations were carried out on the basis of the phase-function method. The influence of the diffraction effect on the Ramsauer–Townsend effect was studied on the basis of a comparison with results made within the effective polarization model of the Buckingham type.

  1. Elastic scattering of low energy electrons in partially ionized dense semiclassical plasma

    NASA Astrophysics Data System (ADS)

    Dzhumagulova, K. N.; Shalenov, E. O.; Ramazanov, T. S.

    2015-08-01

    Elastic scattering of electrons by hydrogen atoms in a dense semiclassical hydrogen plasma for low impact energies has been studied. Differential scattering cross sections were calculated within the effective model of electron-atom interaction taking into account the effect of screening as well as the quantum mechanical effect of diffraction. The calculations were carried out on the basis of the phase-function method. The influence of the diffraction effect on the Ramsauer-Townsend effect was studied on the basis of a comparison with results made within the effective polarization model of the Buckingham type.

  2. Breaking of dynamical adiabaticity in direct laser acceleration of electrons

    NASA Astrophysics Data System (ADS)

    Robinson, A. P. L.; Arefiev, A. V.

    2017-02-01

    The interaction of an electron oscillating in an ion channel and irradiated by a plane electromagnetic wave is considered. It is shown that the interaction qualitatively changes with the increase of electron energy, as the oscillations across the channel become relativistic. The "square-wave-like" profile of the transverse velocity in the relativistic case enables breaking of the adiabaticity that precludes electron energy retention in the non-relativistic case. For an electron with a relativistic factor γ0, the adiabaticity breaks if ωL/ωp0≪√{γ0 } . Under these conditions, the kinetic energy acquired by the electron is retained once the interaction with the laser field ceases. This mechanism notably enables electron heating in regimes that do not require a resonant interaction between the initially oscillating electron and the laser electric field.

  3. Ultrafast adiabatic second harmonic generation

    NASA Astrophysics Data System (ADS)

    Dahan, Asaf; Levanon, Assaf; Katz, Mordechai; Suchowski, Haim

    2017-03-01

    We introduce a generalization of the adiabatic frequency conversion method for an efficient conversion of ultrashort pulses in the full nonlinear regime. Our analysis takes into account dispersion as well as two-photon processes and Kerr effect, allowing complete analysis of any three waves with arbitrary phase mismatched design and any nonlinear optical process. We use this analysis to design an efficient and robust second harmonic generation, the most widely used nonlinear process for both fundamental and applied research. We experimentally show that such design not only allows for very efficient conversion of various of ultrashort pulses, but is also very robust to variations in the parameters of both the nonlinear crystal and the incoming light. These include variation of more than 100 °C in the crystal temperature, a wide bandwidth of up to 75 nm and a chirp variation of 300 fs to 3.5 ps of the incoming pulse. Also, we show the dependency of the adiabatic second harmonic generation design on the pump intensity and the crystal length. Our study shows that two photon absorption plays a critical role in such high influence nonlinear dynamics, and that it must be considered in order to achieve agreement with experimental results.

  4. Ultrafast adiabatic second harmonic generation.

    PubMed

    Dahan, Asaf; Levanon, Assaf; Katz, Mordechai; Suchowski, Haim

    2017-03-01

    We introduce a generalization of the adiabatic frequency conversion method for an efficient conversion of ultrashort pulses in the full nonlinear regime. Our analysis takes into account dispersion as well as two-photon processes and Kerr effect, allowing complete analysis of any three waves with arbitrary phase mismatched design and any nonlinear optical process. We use this analysis to design an efficient and robust second harmonic generation, the most widely used nonlinear process for both fundamental and applied research. We experimentally show that such design not only allows for very efficient conversion of various of ultrashort pulses, but is also very robust to variations in the parameters of both the nonlinear crystal and the incoming light. These include variation of more than 100 °C in the crystal temperature, a wide bandwidth of up to 75 nm and a chirp variation of 300 fs to 3.5 ps of the incoming pulse. Also, we show the dependency of the adiabatic second harmonic generation design on the pump intensity and the crystal length. Our study shows that two photon absorption plays a critical role in such high influence nonlinear dynamics, and that it must be considered in order to achieve agreement with experimental results.

  5. Adiabatic invariants for the regular region of the Dicke model

    NASA Astrophysics Data System (ADS)

    Bastarrachea-Magnani, M. A.; Relaño, A.; Lerma-Hernández, S.; López-del-Carpio, B.; Chávez-Carlos, J.; Hirsch, J. G.

    2017-04-01

    Adiabatic invariants for the non-integrable Dicke model are introduced. They are shown to provide approximate second integrals of motion in the energy region where the system exhibits a regular dynamics. This low-energy region, present for any set of values of the Hamiltonian parameters is described both with a semiclassical and a full quantum analysis in a broad region of the parameter space. Peres lattices in this region exhibit that many observables vary smoothly with energy, along distinct lines which beg for a formal description. It is demonstrated how the adiabatic invariants provide a rationale to their presence in many cases. They are built employing the Born–Oppenheimer approximation, valid when a fast system is coupled to a much slower one. As the Dicke model has one bosonic and one fermionic degree of freedom, two versions of the approximation are used, depending on which one is the faster. In both cases a noticeably accord with exact numerical results is obtained. The employment of the adiabatic invariants provides a simple and clear theoretical framework to study the physical phenomenology associated to these regimes, far beyond the energies where a quadratic approximation around the minimal energy configuration can be used.

  6. Atomic ionization by intense laser pulses of short duration: Photoelectron energy and angular distributions

    SciTech Connect

    Dondera, M.

    2010-11-15

    We introduce an adequate integral representation of the wave function in the asymptotic region, valid for the stage postinteraction between a one-electron atom and a laser pulse of short duration, as a superposition of divergent radial spherical waves. Starting with this representation, we derive analytic expressions for the energy and angular distributions of the photoelectrons and we show their connection with expressions used before in the literature. Using our results, we propose a method to extract the photoelectron distributions from the time dependence of the wave function at large distances. Numerical results illustrating the method are presented for the photoionization of hydrogenlike atoms from the ground state and several excited states by extreme ultraviolet pulses with a central wavelength of 13.3 nm and several intensities around the value I{sub 0}{approx_equal}3.51x10{sup 16} W/cm{sup 2}.

  7. Multiply-ionized atoms isolated at low energy in a unitary Penning trap

    SciTech Connect

    Tan, Joseph N. Hoogerheide, Shannon Fogwell Guise, Nicholas D.; Brewer, Samuel M.

    2015-01-09

    Ions extracted from the EBIT at NIST are slowed and captured in a Penning trap that is made very compact (< 150 cm{sup 3}) by a unitary architecture [1]. Measurements after 1 ms of ion storage indicate that the isolated ions are distributed with 5.5(5) eV of energy spread, which is roughly 2 orders of magnitude lower than expected in the ion source, without implementing any active cooling [2]. Some experiments are discussed. One goal is to produce one-electron ions in high angular momentum states for studying optical transitions between Rydberg states that could potentially enable new tests of quantum electrodynamics (QED) and determinations of fundamental constants [3].

  8. Photo-Double Ionization: Threshold Law and Low-Energy Behavior

    NASA Technical Reports Server (NTRS)

    Bhatia, Anand

    2008-01-01

    The threshold law for photoejection of two electrons from atoms (PDI) is derived from a modification of the Coulomb-dipole (C-D) theory. The C-D theory applies to two-electron ejection from negative ions (photo-double detachment:PDD). The modification consists of correctly accounting for the fact that in PDI that the two escaping electrons see a Coulomb field, asymptotically no matter what their relative distances from the residual ion are. We find in the contralinear spherically symmetric model that the analytic threshold law Q(E),i. e. the yield of residual ions, to be Qf(E)approaches E + CwE(sup gamma(w)) + CE(sup 5/4)sin[1/2 ln(E + theta)]/ln(E). The first and third terms are beyond the Wannier law. Our threshold law can only be rigorously justified for residual energies less than or equal to 10(exp -3) eV. Nevertheless in the present experimental range (0.1 - 4 eV), the form, even without the second term, can be fitted to experimental results of PDI for He, Li, and Be, in contrast to the Wannier law which has a larger deviation from the data for Li and Be, for both of which the data show signs of modulation.

  9. Photo-Double Ionization: Threshold Law and Low-Energy Behavior

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.; Temkin, A.

    2007-01-01

    The threshold law for photoejection of two electrons from atoms (PDI) is derived from a modification of the Coulomb-dipole (C-D) theory. The C-D theory applies to two-electron ejection from negative ions (photo-double detachment:PDD). The modification consists of correctly accounting for the fact that in PDI that the two escaping electrons see a Coulomb field, asymptotically no matter what their relative distances from the residual ion are. We find in the contralinear spherically symmetric model that the analytic threshold law Q(E), i.e. the yield of residual ions, to be Q Integral of (E) varies as E + (C(sub w) E(sup gamma W)) +CE(sup 5/4) sin [1/2 ln E + phi]/ln(E). The first and third terms are beyond the Wannier law. Our threshold law can only be rigorously justified for residual energies <= 10(exp -3) eV. Nevertheless in the present experimental range (0.1 - 4 eV), the form, even without the second term, can be fitted to experimental results of PDI for He, Li, and Be, in contrast to the Wannier law which has a larger deviation from the data for Li and Be.

  10. Generation of 500 MeV-1 GeV energy electrons from laser wakefield acceleration via ionization induced injection using CO{sub 2} mixed in He

    SciTech Connect

    Mo, M. Z.; Ali, A.; Fedosejevs, R.; Fourmaux, S.; Lassonde, P.; Kieffer, J. C.

    2013-04-01

    Laser wakefield acceleration of 500 MeV to 1 GeV electron bunches has been demonstrated using ionization injection in mixtures of 4% to 10% of CO{sub 2} in He. 80 TW laser pulses were propagated through 5 mm gas jet targets at electron densities of 0.4-1.5 Multiplication-Sign 10{sup 19}cm{sup -3}. Ionization injection led to lower density thresholds, a higher total electron charge, and an increased probability of producing electrons above 500 MeV in energy compared to self-injection in He gas alone. Electrons with GeV energies were also observed on a few shots and indicative of an additional energy enhancement mechanism.

  11. Intensity and Energy Level Analysis of the Vacuum Ultraviolet Spectrum of Four Times Ionize Nickel (Ni V)

    NASA Astrophysics Data System (ADS)

    Ward, Jacob Wolfgang; Nave, Gillian

    2016-01-01

    Recent measurements of four times ionized iron and nickel (Fe V & Ni V) wavelengths in the vacuum ultraviolet (VUV) have been taken using the National Institute for Standards and Technology (NIST) Normal Incidence Vacuum Spectrograph (NIVS) with a sliding spark light source with invar electrodes. The wavelengths observed in those measurements make use of high resolution photographic plates with the majority of observed lines having uncertainties of approximately 3mÅ. In addition to observations made with photographic plates, the same wavelength region was observed with phosphor image plates, which have been demonstrated to be accurate as a method of intensity calibration when used with a deuterium light source. This work will evaluate the use of phosphor image plates and deuterium lamps as an intensity calibration method for the Ni V spectrum in the 1200-1600Å region of the VUV. Additionally, by pairing the observed wavelengths of Ni V with accurate line intensities, it is possible to create an energy level optimization for Ni V providing high accuracy Ritz wavelengths. This process has previously been applied to Fe V and produced Ritz wavelengths that agreed with the above experimental observations.

  12. The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems.

    PubMed

    Murray, Jane S; Shields, Zenaida Peralta-Inga; Lane, Pat; Macaveiu, Laura; Bulat, Felipe A

    2013-07-01

    In a continuing effort to further explore the use of the average local ionization energy [Formula: see text] as a computational tool, we have investigated how well [Formula: see text] computed on molecular surfaces serves as a predictive tool for identifying the sites of the more reactive electrons in several nonplanar defect-containing model graphene systems, each containing one or more pentagons. They include corannulene (C20H10), two inverse Stone-Thrower-Wales defect-containing structures C26H12 and C42H16, and a nanotube cap model C22H6, whose end is formed by three fused pentagons. Coronene (C24H12) has been included as a reference planar defect-free graphene model. We have optimized the structures of these systems as well as several monohydrogenated derivatives at the B3PW91/6-31G* level, and have computed their I(r) on molecular surfaces corresponding to the 0.001 au, 0.003 au and 0.005 au contours of the electronic density. We find that (1) the convex sides of the interior carbons of the nonplanar models are more reactive than the concave sides, and (2) the magnitudes of the lowest I(r) surface minima (the I S, min) correlate well with the interaction energies for hydrogenation at these sites. These I S, min values decrease in magnitude as the nonplanarity of the site increases, consistent with earlier studies. A practical benefit of the use of I(r) is that a single calculation suffices to characterize the numerous sites on a large molecular system, such as graphene and defect-containing graphene models.

  13. Non-adiabatic dynamics of molecules in optical cavities

    NASA Astrophysics Data System (ADS)

    Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

    2016-02-01

    Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces thereby opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of classical field, coupling to the vacuum state of a cavity has to be described in terms of dressed photon-matter states (polaritons) which require quantized fields. We present a derivation of the non-adiabatic couplings for single molecules in the strong coupling regime suitable for the calculation of the dressed state dynamics. The formalism allows to use quantities readily accessible from quantum chemistry codes like the adiabatic potential energy surfaces and dipole moments to carry out wave packet simulations in the dressed basis. The implications for photochemistry are demonstrated for a set of model systems representing typical situations found in molecules.

  14. Non-adiabatic dynamics of molecules in optical cavities

    SciTech Connect

    Kowalewski, Markus Bennett, Kochise; Mukamel, Shaul

    2016-02-07

    Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces thereby opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of classical field, coupling to the vacuum state of a cavity has to be described in terms of dressed photon-matter states (polaritons) which require quantized fields. We present a derivation of the non-adiabatic couplings for single molecules in the strong coupling regime suitable for the calculation of the dressed state dynamics. The formalism allows to use quantities readily accessible from quantum chemistry codes like the adiabatic potential energy surfaces and dipole moments to carry out wave packet simulations in the dressed basis. The implications for photochemistry are demonstrated for a set of model systems representing typical situations found in molecules.

  15. Quantum and classical dynamics in adiabatic computation

    NASA Astrophysics Data System (ADS)

    Crowley, P. J. D.; Äńurić, T.; Vinci, W.; Warburton, P. A.; Green, A. G.

    2014-10-01

    Adiabatic transport provides a powerful way to manipulate quantum states. By preparing a system in a readily initialized state and then slowly changing its Hamiltonian, one may achieve quantum states that would otherwise be inaccessible. Moreover, a judicious choice of final Hamiltonian whose ground state encodes the solution to a problem allows adiabatic transport to be used for universal quantum computation. However, the dephasing effects of the environment limit the quantum correlations that an open system can support and degrade the power of such adiabatic computation. We quantify this effect by allowing the system to evolve over a restricted set of quantum states, providing a link between physically inspired classical optimization algorithms and quantum adiabatic optimization. This perspective allows us to develop benchmarks to bound the quantum correlations harnessed by an adiabatic computation. We apply these to the D-Wave Vesuvius machine with revealing—though inconclusive—results.

  16. An Experimental and Theoretical Study on the Ionization Energies of Polyynes (H-(C = C)n-H; n = 1 - 9)

    SciTech Connect

    Kaiser, Ralf I.; Sun, Bian Jian; Lin, Hong Mao; Chang, Agnes H. H.; Mebel, Alexander M.; Kostko, Oleg; Ahmed, Musahid

    2010-05-17

    We present a combined experimental and theoretical work on the ionization energies of polyacetylene -- organic molecules considered as important building blocks to form polycyclic aromatic hydrocarbons (PAHs) in the proto planetary nebulae such as of CRL 618. This set of astrophysical data can be utilized with significant confidence in future astrochemical models of photon-dominated regions and also of the proto planetary nebulae CRL 618. We recommend ionization energies of polyacetylenes from diacetylene up to heptaacetylene with an experimental accuracy of +- 0.05 eV: 10.03 eV (diacetylene), 9.45 eV (triacetylene), 9.08 eV (tetraacetylene), 8.75 eV (pentaacetylene), 8.65 eV (hexaacetylene), and 8.50 eV (heptaacetylene); further, ionization energies and with an accuracy of +- 0.1 eV: 8.32 eV (octaacetylene) and 8.24 eV (nonaacetylene) were computed. Implications of these energies to the redox chemistry involved in the multiply charged metal-ion mediated chemistry of hydrocarbon-rich atmospheres of planets and their moons such as Titan are also discussed.

  17. Study of dust particle charging in weakly ionized inert gases taking into account the nonlocality of the electron energy distribution function

    SciTech Connect

    Filippov, A. V. Dyatko, N. A.; Kostenko, A. S.

    2014-11-15

    The charging of dust particles in weakly ionized inert gases at atmospheric pressure has been investigated. The conditions under which the gas is ionized by an external source, a beam of fast electrons, are considered. The electron energy distribution function in argon, krypton, and xenon has been calculated for three rates of gas ionization by fast electrons: 10{sup 13}, 10{sup 14}, and 10{sup 15} cm{sup −1}. A model of dust particle charging with allowance for the nonlocal formation of the electron energy distribution function in the region of strong plasma quasi-neutrality violation around the dust particle is described. The nonlocality is taken into account in an approximation where the distribution function is a function of only the total electron energy. Comparative calculations of the dust particle charge with and without allowance for the nonlocality of the electron energy distribution function have been performed. Allowance for the nonlocality is shown to lead to a noticeable increase in the dust particle charge due to the influence of the group of hot electrons from the tail of the distribution function. It has been established that the screening constant virtually coincides with the smallest screening constant determined according to the asymptotic theory of screening with the electron transport and recombination coefficients in an unperturbed plasma.

  18. Collision-energy-resolved penning ionization electron spectroscopy of HCOOH, CH3COOH, and HCOOCH3 by collision with He*(2(3)S) metastable atoms.

    PubMed

    Borodin, Andriy; Yamazaki, Masakazu; Kishimoto, Naoki; Ohno, Koichi

    2005-06-02

    Penning ionization of formic acid (HCOOH), acetic acid (CH3COOH), and methyl formate (HCOOCH3) upon collision with metastable He*(2(3)S) atoms was studied by collision-energy/electron-energy-resolved two-dimensional Penning ionization electron spectroscopy (2D-PIES). Anisotropy of interaction between the target molecule and He*(2(3)S) was investigated based on the collision energy dependence of partial ionization cross sections (CEDPICS) obtained from 2D-PIES as well as ab initio molecular orbital calculations for the access of a metastable atom to the target molecule. For the interaction potential calculations, a Li atom was used in place of He*(2(3)S) metastable atom because of its well-known similarity in interaction with targets. The results indicate that in the studied collision energy range the attractive potential localizes around the oxygen atoms and that the potential well at the carbonyl oxygen atom is at least twice as much as that at the hydroxyl oxygen. Moreover we can notice that attractive potential is highly anisotropic. Repulsive interactions can be found around carbon atoms and the methyl group.

  19. Ionization of cytosine monomer and dimer studied by VUV photoionization and electronic structure calculations

    SciTech Connect

    Kostko, Oleg; Bravaya, Ksenia; Krylov, Anna; Ahmed, Musahid

    2009-12-14

    We report a combined theoretical and experimental study of ionization of cytosine monomers and dimers. Gas-phase molecules are generated by thermal vaporization of cytosine followed by expansion of the vapor in a continuous supersonic jet seeded in Ar. The resulting species are investigated by single photon ionization with tunable vacuum-ultraviolet (VUV) synchrotron radiation and mass analyzed using reflectron mass spectrometry. Energy onsets for the measured photoionization efficiency (PIE) spectra are 8.60+-0.05 eV and 7.6+-0.1 eV for the monomer and the dimer, respectively, and provide an estimate for the adiabatic ionization energies (AIE). The first AIE and the ten lowest vertical ionization energies (VIEs) for selected isomers of cytosine dimer computed using equation-of-motion coupled-cluster (EOM-IP-CCSD) method are reported. The comparison of the computed VIEs with the derivative of the PIE spectra, suggests that multiple isomers of the cytosine dimer are present in the molecular beam. The calculations reveal that the large red shift (0.7 eV) of the first IE of the lowest-energy cytosine dimer is due to strong inter-fragment electrostatic interactions, i.e., the hole localized on one of the fragments is stabilized by the dipole moment of the other. A sharp rise in the CH+ signal at 9.20+-0.05 eV is ascribed to the formation of protonated cytosine by dissociation of the ionized dimers. The dominant role of this channel is supported by the computed energy thresholds for the CH+ appearance and the barrierless or nearly barrierless ionization-induced proton transfer observed for five isomers of the dimer.

  20. On optimal methods for adiabatic quantum state transformations

    NASA Astrophysics Data System (ADS)

    Somma, Rolando

    2013-03-01

    Many problems in science could be solved by preparing the low-energy quantum state (or any eigenstate) of a Hamiltonian. A common example is the Boolean satisfiability problem, where each clause can be mapped to the energy of an interacting many-body system, and the problem reduces to minimizing the energy. In quantum computing, adiabatic quantum state transformations (ASTs) provide a tool for preparing the quantum state. ASTs are conventionally implemented via slow or adiabatic perturbations to the Hamiltonian, relying on the quantum adiabatic theorem. Nevertheless, more efficient implementations of ASTs exist. In this talk I will review recently developed methods for ASTs that are more efficient and require less assumptions on the Hamiltonians than the conventional implementation. Such methods involve measurements of the states along the evolution path and have a best-case implementation cost of L/G, where L is the length of the (evolved) state path and G is a lower bound to the spectral gap of the Hamiltonians. I will show that this cost is optimal and comment on results of the gap amplification problem, where the goal is to reduce the cost by increasing G. We acknowledge support from NSF through the CCF program and the LDRD programs at Los Alamos National Laboratory and Sandia National Laboratories.

  1. Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

    NASA Technical Reports Server (NTRS)

    Smelyanskiy, Vadius; vonToussaint, Udo V.; Timucin, Dogan A.; Clancy, Daniel (Technical Monitor)

    2002-01-01

    We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum exitation gap, gmin = O(n2(sup -n/2)), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

  2. Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

    NASA Technical Reports Server (NTRS)

    Smelyanskiy, V. N.; Toussaint, U. V.; Timucin, D. A.

    2002-01-01

    We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum excitation gap. g min, = O(n 2(exp -n/2), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to 'the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

  3. Analysis of a High-Adiabat Cryogenic Implosion on OMEGA

    NASA Astrophysics Data System (ADS)

    Christopherson, A. R.; Betti, R.; Nora, R.; Epstein, R.; Marshall, F. J.; Forrest, C. J.; Stoeckl, C.; Delettrez, J. A.; Radha, P. B.; Howard, J.

    2014-10-01

    The performance of high-adiabat implosions >~ 10 is marginally affected by nonuniformities because of the strong ablative stabilization. To test the validity of the one-dimensional (1-D) physics included in existing hydrocodes, a study of high-adiabat cryogenic DT implosions is carried out by comparing the results of 1-D simulations with several measured quantities. It is found that after including nonlocal transport, cross-beam energy transfer, and hot electrons, 1-D simulations reproduce most of the observables with reasonable accuracy. Since the analysis is applied to the only high-adiabat DT implosion fielded on OMEGA, these results do not fully validate the 1-D physics of current hydrocodes. However, this work shows the framework for establishing a validation capability of the 1-D physics of inertial confinement fusion implosions. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944 and the Office of Fusion Energy Sciences Number DE-FG02-04ER54786.

  4. Cross sections for ionization of K, L and M shells of atoms by impact of electrons and positrons with energies up to 1 GeV: Analytical formulas

    SciTech Connect

    Bote, David; Salvat, Francesc Jablonski, Aleksander

    2009-11-15

    Analytical formulas are presented for the easy calculation of cross sections for ionization of K, L and M shells of neutral atoms by impact of electrons and positrons with kinetic energies up to 1 GeV. Each formula contains a number of parameters that are characteristic of the element, the active electron shell and the projectile particle. The values of these parameters were determined by fitting the cross section values in an extensive database that was calculated recently by means of a composite algorithm that combines the distorted-wave and plane-wave Born approximations. Tables of parameter values are given for all elements, from hydrogen (Z=1) to einsteinium (Z=99). The proposed analytical expressions yield ionization cross sections that agree with those in the numerical database to within about 1%, except for projectiles with near-threshold energies.

  5. Collision-energy-resolved Penning ionization electron spectroscopy of p-benzoquinone: Study of electronic structure and anisotropic interaction with He*(2 3S) metastable atoms

    NASA Astrophysics Data System (ADS)

    Kishimoto, Naoki; Okamura, Kohji; Ohno, Koichi

    2004-06-01

    Collision energy dependence of partial ionization cross sections (CEDPICS) of p-benzoquinone with He*(2 3S) metastable atoms indicates that interaction potentials between p-benzoquinone and He*(2 3S) are highly anisotropic in the studied collision energy range (100-250 meV). Attractive interactions were found around the C=O groups for in-plane and out-of-plane directions, while repulsive interactions were found around CH bonds and the benzenoid ring. Assignment of the first four ionic states of p-benzoquinone and an analogous methyl-substituted compound was examined with CEDPICS and anisotropic distributions of the corresponding two nonbonding oxygen orbitals (nO+,nO-) and two πCC orbitals (πCC+,πCC-). An extra band that shows negative CEDPICS was observed at ca. 7.2 eV in Penning ionization electron spectrum.

  6. Electron ionization of acetylene.

    PubMed

    King, Simon J; Price, Stephen D

    2007-11-07

    Relative partial ionization cross sections and precursor specific relative partial ionization cross sections for fragment ions formed by electron ionization of C2H2 have been measured using time-of-flight mass spectrometry coupled with a 2D ion-ion coincidence technique. We report data for the formation of H+, H+2, C2+, C+/C2+ 2, CH+/C2H+2, CH+2, C+2, and C2H+ relative to the formation of C2H+2, as a function of ionizing electron energy from 30-200 eV. While excellent agreement is found between our data and one set of previously published absolute partial ionization cross sections, some discrepancies exist between the results presented here and two other recent determinations of these absolute partial ionization cross sections. We attribute these differences to the loss of some translationally energetic fragment ions in these earlier studies. Our relative precursor-specific partial ionization cross sections enable us, for the first time, to quantify the contribution to the yield of each fragment ion from single, double, and triple ionization. Analysis shows that at 50 eV double ionization contributes 2% to the total ion yield, increasing to over 10% at an ionizing energy of 100 eV. From our ion-ion coincidence data, we have derived branching ratios for charge separating dissociations of the acetylene dication. Comparison of our data to recent ab initio/RRKM calculations suggest that close to the double ionization potential C2H2+2 dissociates predominantly on the ground triplet potential energy surface (3Sigma*g) with a much smaller contribution from dissociation via the lowest singlet potential energy surface (1Delta g). Measurements of the kinetic energy released in the fragmentation reactions of C2H2+2 have been used to obtain precursor state energies for the formation of product ion pairs, and are shown to be in good agreement with available experimental data and with theory.

  7. Pulsed-field ionization photoelectron and IR-UV resonant photoionization spectroscopy of Al-thymine.

    PubMed

    Krasnokutski, Serge A; Lei, Yuxiu; Lee, Jung Sup; Yang, Dong-Sheng

    2008-09-28

    Al-thymine (Al-C(4)H(3)N(2)O(2)CH(3)) is produced by laser vaporization of a rod made of Al and thymine powders in a molecular beam and studied by single-photon pulsed-field ionization-zero electron kinetic energy (ZEKE) photoelectron and IR-UV resonant two-photon ionization spectroscopy and density functional theory calculations. The ZEKE experiment determines the adiabatic ionization energy of the neutral complex and 22 vibrational modes for the corresponding ion with frequencies below 2000 cm(-1). The IR-UV photoionization experiment measures two N-H and three C-H stretches for the neutral species. The theoretical calculations predict a number of low-energy isomers with Al binding to single oxygen or adjacent oxygen and nitrogen atoms of thymine. Among these isomers, the structure with Al binding to the O4 atom of the diketo tautomer is predicted to be the most stable one by the theory and is probed by both ZEKE and IR-UV measurements. This work presents the first application of the IR-UV resonant ionization to metal-organic molecule systems. Like ZEKE spectroscopy, the IR-UV photoionization technique is sensitive for identifying isomeric structures of metal association complexes.

  8. Adiabat shape Laser Pulses for ablation front instability control and high fuel compression

    NASA Astrophysics Data System (ADS)

    Milovich, Jose; Jones, O. S.; Berzak-Hopkins, L.; Clark, D. S.; Baker, K. L.; Casey, D. T.; Macphee, A. G.; Peterson, J. L.; Robey, H. F.; Smalyuk, V. A.; Weber, C. R.

    2014-10-01

    At the end of the NIC campaign a large body of experimental evidence showed that the point-design implosions driven by low-adiabat pulses had a high degree of mix. To reduce instability a high-adiabat (~3 × higher picket drive) design was fielded in the National Ignition Facility (NIF). The experimental results from this campaign have shown considerable improvement in performance (10 × neutron yields) over the point design with little evidence of mix. However, the adiabat of the implosions may be too high to achieve ignition for the available laser energy. To overcome this difficulty, and to take advantage of the high-picket drives, we have developed hybrid laser pulses that combined the virtue of both designs. These pulses can be thought of achieving adiabat shaping, where the ablator is set in a higher adiabat for instability control, while the fuel is maintained at a lower adiabat favoring higher fuel compression. Using these pulses, recent experiments at the NIF have indeed shown reduced growth rates. In this talk we will present the design of high-yield low-growth DT ignition experiments using these adiabat-shaped pulses. Work performed under the auspices of the U.S. D.O.E. by LLNL under contract DE-AC52-07NA27344.

  9. The collisional drift mode in a partially ionized plasma. [in the F region

    NASA Technical Reports Server (NTRS)

    Hudson, M. K.; Kennel, C. F.

    1974-01-01

    The structure of the drift instability was examined in several density regimes. Let sub e be the total electron mean free path, k sub z the wave-vector component along the magnetic field, and the ratio of perpendicular ion diffusion to parallel electron streaming rates. At low densities (k sub z lambda 1) the drift mode is isothermal and should be treated kineticly. In the finite heat conduction regime square root of m/M k sub z Lambda sub 1) the drift instability threshold is reduced at low densities and increased at high densities as compared to the isothermal threshold. Finally, in the energy transfer limit (k sub z kambda sub e square root of m/M) the drift instability behaves adiabatically in a fully ionized plasma and isothermally in a partially ionized plasma for an ion-neutral to Coulomb collision frequency ratio.

  10. Mass-analyzed Threshold Ionization Spectroscopy of Rotamers of p-ethoxyphenol Cations and Configuration Effect

    NASA Astrophysics Data System (ADS)

    Zheng, Qiu-sha; Fang, Teng I.; Zhang, Bing; Bih Tzeng, Wen

    2009-12-01

    Two-color resonant two-photon mass-analyzed threshold ionization (MATI) spectroscopy was used to record the vibrationally resolved cation spectra of the selected rotamers of p-ethoxyphenol. The adiabatic ionization energies of the trans and cis rotamers are determined to be 61565 ± 5 and 61670 ± 5 cm-1, which are less than that of p-methoxyphenol by 645 and 643 cm-1, respectively. Analysis on the MATI spectra of the selected rotamers of p-ethoxyphenol cation shows that the relative orientation of the ethoxy group has little effect on the in-plane ring vibrations. The low-frequency OC2H5 bending vibrations appear to be active for both forms of the cation.

  11. Electron ionization of the nucleobases adenine and hypoxanthine near the threshold: a combined experimental and theoretical study.

    PubMed

    Dawley, M Michele; Tanzer, Katrin; Cantrell, William A; Plattner, Peter; Brinkmann, Nicole R; Scheier, Paul; Denifl, Stephan; Ptasińska, Sylwia

    2014-12-07

    Electron ionization of the DNA nucleobase, adenine, and the tRNA nucleobase, hypoxanthine, was investigated near the threshold region (∼5-20 eV) using a high-resolution hemispherical electron monochromator and a quadrupole mass spectrometer. Ion efficiency curves of the threshold regions and the corresponding appearance energies (AEs) are presented for the parent cations and the five most abundant fragment cations of each molecule. The experimental ionization energies (IEs) of adenine and hypoxanthine were determined to be 8.70 ± 0.3 eV and 8.88 ± 0.5 eV, respectively. Quantum chemical calculations (B3LYP/6-311+G(2d,p)) yielded a vertical IE of 8.08 eV and an adiabatic IE of 8.07 eV for adenine and a vertical IE of 8.51 eV and an adiabatic IE of 8.36 eV for hypoxanthine, and the lowest energy optimized structures of the fragment cations and their respective neutral species were calculated. The enthalpies of the possible reactions from the adenine and hypoxanthine cations were also obtained computationally, which assisted in determining the most likely electron ionization pathways leading to the major fragment cations. Our results suggest that the imidazole ring is more stable than the pyrimidine ring in several of the fragmentation reactions from both adenine and hypoxanthine. This electron ionization study contributes to the understanding of the biological effects of electrons on nucleobases and to the database of the electronic properties of biomolecules, which is necessary for modeling the damage of DNA in living cells that is induced by ionizing radiation.

  12. Impact of electron ionization on the generation of high-order harmonics from molecules

    SciTech Connect

    Brener, S.; Moiseyev, N.; Ivanov, M. V.

    2003-08-01

    When the laser frequency is tuned to be equal to the molecular electronic excitation, high-order harmonics are generated due to the electronic dipole transitions between the corresponding two potential-energy surfaces (PES). A natural, often taken, choice is the PES of the field-free molecular system. In this special choice the ionization phenomenon is not considered. Only the effect of the dissociation is considered. The method we developed enables one to remain within the framework of the 2-PES approximation and yet to include also the ionization effect in the calculations of molecular high-order harmonic generation spectra. In this approach the coupling between the electronic and nuclear motions is taken into consideration by using coupled complex adiabatic PES. As an illustrative numerical example, we calculated the high harmonic generation (HHG) spectra of H{sub 2}{sup +} in a 730-nm laser with the intensity of 8.77x10{sup 13} W/cm{sup 2}. The inclusion of the ionization in our approach not only enables the electrons to tunnel through the effective static potential barrier, but also apply an asymmetric force which accelerates the electron before ionization takes place. Therefore, indirectly the inclusion of the ionization by the laser field may lead eventually to an enhanced HHG spectra in comparison with the calculated one when the ''natural'' choice of the field-free 2PES is taken.

  13. Semiclassical quantization of bound and quasistationary states beyond the adiabatic approximation

    SciTech Connect

    Benderskii, V.A.; Vetoshkin, E.V.; Kats, E.I.

    2004-06-01

    We examine one important (and previously overlooked) aspect of well-known crossing diabatic potentials or Landau-Zener (LZ) problem. We derive the semiclassical quantization rules for the crossing diabatic potentials with localized initial and localized or delocalized final states, in the intermediate energy region, when all four adiabatic states are coupled and should be taken into account. We found all needed connection matrices and present the following analytical results: (i) in the tunneling region, the splittings of vibrational levels are represented as a product of the splitting in the lower adiabatic potential and the nontrivial function depending on the Massey parameter; (ii) in the overbarrier region, we find specific resonances between the levels in the lower and in the upper adiabatic potentials and, in that condition, independent quantizations rules are not correct; (iii) for the delocalized final states (decay lower adiabatic potential), we describe quasistationary states and calculate the decay rate as a function of the adiabatic coupling; and (iv) for the intermediate energy regions, we calculate the energy level quantization, which can be brought into a compact form by using either adiabatic or diabatic basis set (in contrast to the previous results found in the Landau diabatic basis). Applications of the results may concern the various systems; e.g., molecules undergoing conversion of electronic states, radiationless transitions, or isomerization reactions.

  14. Astrophysical fluid simulations of thermally ideal gases with non-constant adiabatic index: numerical implementation

    NASA Astrophysics Data System (ADS)

    Vaidya, B.; Mignone, A.; Bodo, G.; Massaglia, S.

    2015-08-01

    Context. An equation of state (EoS) is a relation between thermodynamic state variables and it is essential for closing the set of equations describing a fluid system. Although an ideal EoS with a constant adiabatic index Γ is the preferred choice owing to its simplistic implementation, many astrophysical fluid simulations may benefit from a more sophisticated treatment that can account for diverse chemical processes. Aims: In the present work we first review the basic thermodynamic principles of a gas mixture in terms of its thermal and caloric EoS by including effects like ionization, dissociation, and temperature dependent degrees of freedom such as molecular vibrations and rotations. The formulation is revisited in the context of plasmas that are either in equilibrium conditions (local thermodynamic- or collisional excitation-equilibria) or described by non-equilibrium chemistry coupled to optically thin radiative cooling. We then present a numerical implementation of thermally ideal gases obeying a more general caloric EoS with non-constant adiabatic index in Godunov-type numerical schemes. Methods: We discuss the necessary modifications to the Riemann solver and to the conversion between total energy and pressure (or vice versa) routinely invoked in Godunov-type schemes. We then present two different approaches for computing the EoS. The first employs root-finder methods and it is best suited for EoS in analytical form. The second is based on lookup tables and interpolation and results in a more computationally efficient approach, although care must be taken to ensure thermodynamic consistency. Results: A number of selected benchmarks demonstrate that the employment of a non-ideal EoS can lead to important differences in the solution when the temperature range is 500-104 K where dissociation and ionization occur. The implementation of selected EoS introduces additional computational costs although the employment of lookup table methods (when possible) can

  15. Multidimensional Study of High-Adiabat OMEGA Cryogenic Experiments

    NASA Astrophysics Data System (ADS)

    Collins, T. J. B.; Betti, R.; Bose, A.; Christopherson, A. R.; Knauer, J. P.; Marozas, J. A.; Maximov, A. V.; Mora, A.; Radha, P. B.; Shang, W.; Shvydky, A.; Stoeckl, C.; Woo, K. M.; Varchas, G.

    2016-10-01

    Despite recent advances in modeling laser direct-drive inertial confinement fusion (ICF) experiments, there remains a predictability gap. This is particularly shown by the shortfall in hot-spot pressures inferred from OMEGA cryogenic implosions. To address this, a series of high-adiabat, cryogenic implosions were performed on OMEGA. These shots were performed with and without single-beam smoothing by spectral dispersion, at low and high drive intensities. These shots represent a regime where good agreement with simulation is expected because of the high adiabat. Multidimensional simulations of these shots will be presented with an emphasis on comparison with experimental indicators of departure from spherical symmetry (``1-D-ness''). The roles of short- and long-wavelength perturbations are considered. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

  16. Charge and energy-dependence of the Gaussian description of the triply differential cross sections for equal-energy sharing photo-double-ionization of two-electrons ions

    SciTech Connect

    Otranto, S.; Garibotti, C.R.

    2005-03-01

    We evaluate triply differential cross sections (TDCSs) for the photo-double-ionization (PDI) of He-like ions, and equal electron energy sharing, by using the SC3 model for the three-body final state. These cross sections are fitted with the usual dipolar Gaussian form which is found able to describe the theoretical TDCS, and could be applied for the interpretation of experimental data even at intermediate photon energies. We determine the dependence of the correlation factor on the excess energy (E{sub f}) and target nuclear charge (Z). We find that its width has an E{sub f}{sup 1/4} dependence near the atomic double-ionization threshold but departs from this law and attains a plateau as the excess energy increases. We compare our results with the predictions of classical and semiclassical Wannier approaches.

  17. AB INITIO SIMULATIONS FOR MATERIAL PROPERTIES ALONG THE JUPITER ADIABAT

    SciTech Connect

    French, Martin; Becker, Andreas; Lorenzen, Winfried; Nettelmann, Nadine; Bethkenhagen, Mandy; Redmer, Ronald; Wicht, Johannes

    2012-09-15

    We determine basic thermodynamic and transport properties of hydrogen-helium-water mixtures for the extreme conditions along Jupiter's adiabat via ab initio simulations, which are compiled in an accurate and consistent data set. In particular, we calculate the electrical and thermal conductivity, the shear and longitudinal viscosity, and diffusion coefficients of the nuclei. We present results for associated quantities like the magnetic and thermal diffusivity and the kinematic shear viscosity along an adiabat that is taken from a state-of-the-art interior structure model. Furthermore, the heat capacities, the thermal expansion coefficient, the isothermal compressibility, the Grueneisen parameter, and the speed of sound are calculated. We find that the onset of dissociation and ionization of hydrogen at about 0.9 Jupiter radii marks a region where the material properties change drastically. In the deep interior, where the electrons are degenerate, many of the material properties remain relatively constant. Our ab initio data will serve as a robust foundation for applications that require accurate knowledge of the material properties in Jupiter's interior, e.g., models for the dynamo generation.

  18. Broadband electrically detected magnetic resonance using adiabatic pulses

    NASA Astrophysics Data System (ADS)

    Hrubesch, F. M.; Braunbeck, G.; Voss, A.; Stutzmann, M.; Brandt, M. S.

    2015-05-01

    We present a broadband microwave setup for electrically detected magnetic resonance (EDMR) based on microwave antennae with the ability to apply arbitrarily shaped pulses for the excitation of electron spin resonance (ESR) and nuclear magnetic resonance (NMR) of spin ensembles. This setup uses non-resonant stripline structures for on-chip microwave delivery and is demonstrated to work in the frequency range from 4 MHz to 18 GHz. π pulse times of 50 ns and 70 μs for ESR and NMR transitions, respectively, are achieved with as little as 100 mW of microwave or radiofrequency power. The use of adiabatic pulses fully compensates for the microwave magnetic field inhomogeneity of the stripline antennae, as demonstrated with the help of BIR4 unitary rotation pulses driving the ESR transition of neutral phosphorus donors in silicon and the NMR transitions of ionized phosphorus donors as detected by electron nuclear double resonance (ENDOR).

  19. Broadband electrically detected magnetic resonance using adiabatic pulses.

    PubMed

    Hrubesch, F M; Braunbeck, G; Voss, A; Stutzmann, M; Brandt, M S

    2015-05-01

    We present a broadband microwave setup for electrically detected magnetic resonance (EDMR) based on microwave antennae with the ability to apply arbitrarily shaped pulses for the excitation of electron spin resonance (ESR) and nuclear magnetic resonance (NMR) of spin ensembles. This setup uses non-resonant stripline structures for on-chip microwave delivery and is demonstrated to work in the frequency range from 4 MHz to 18 GHz. π pulse times of 50 ns and 70 μs for ESR and NMR transitions, respectively, are achieved with as little as 100 mW of microwave or radiofrequency power. The use of adiabatic pulses fully compensates for the microwave magnetic field inhomogeneity of the stripline antennae, as demonstrated with the help of BIR4 unitary rotation pulses driving the ESR transition of neutral phosphorus donors in silicon and the NMR transitions of ionized phosphorus donors as detected by electron nuclear double resonance (ENDOR).

  20. Ionizing radiation

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This chapter gives a comprehensive review on ionizing irradiation of fresh fruits and vegetables. Topics include principles of ionizing radiation, its effects on pathogenic and spoilage microorganisms, shelf-life, sensory quality, nutritional and phytochemical composition, as well as physiologic and...

  1. Experimental demonstration of composite adiabatic passage

    NASA Astrophysics Data System (ADS)

    Schraft, Daniel; Halfmann, Thomas; Genov, Genko T.; Vitanov, Nikolay V.

    2013-12-01

    We report an experimental demonstration of composite adiabatic passage (CAP) for robust and efficient manipulation of two-level systems. The technique represents a altered version of rapid adiabatic passage (RAP), driven by composite sequences of radiation pulses with appropriately chosen phases. We implement CAP with radio-frequency pulses to invert (i.e., to rephase) optically prepared spin coherences in a Pr3+:Y2SiO5 crystal. We perform systematic investigations of the efficiency of CAP and compare the results with conventional π pulses and RAP. The data clearly demonstrate the superior features of CAP with regard to robustness and efficiency, even under conditions of weakly fulfilled adiabaticity. The experimental demonstration of composite sequences to support adiabatic passage is of significant relevance whenever a high efficiency or robustness of coherent excitation processes need to be maintained, e.g., as required in quantum information technology.

  2. Adiabatic Quantum Search in Open Systems.

    PubMed

    Wild, Dominik S; Gopalakrishnan, Sarang; Knap, Michael; Yao, Norman Y; Lukin, Mikhail D

    2016-10-07

    Adiabatic quantum algorithms represent a promising approach to universal quantum computation. In isolated systems, a key limitation to such algorithms is the presence of avoided level crossings, where gaps become extremely small. In open quantum systems, the fundamental robustness of adiabatic algorithms remains unresolved. Here, we study the dynamics near an avoided level crossing associated with the adiabatic quantum search algorithm, when the system is coupled to a generic environment. At zero temperature, we find that the algorithm remains scalable provided the noise spectral density of the environment decays sufficiently fast at low frequencies. By contrast, higher order scattering processes render the algorithm inefficient at any finite temperature regardless of the spectral density, implying that no quantum speedup can be achieved. Extensions and implications for other adiabatic quantum algorithms will be discussed.

  3. Adiabatic Quantum Search in Open Systems

    NASA Astrophysics Data System (ADS)

    Wild, Dominik S.; Gopalakrishnan, Sarang; Knap, Michael; Yao, Norman Y.; Lukin, Mikhail D.

    2016-10-01

    Adiabatic quantum algorithms represent a promising approach to universal quantum computation. In isolated systems, a key limitation to such algorithms is the presence of avoided level crossings, where gaps become extremely small. In open quantum systems, the fundamental robustness of adiabatic algorithms remains unresolved. Here, we study the dynamics near an avoided level crossing associated with the adiabatic quantum search algorithm, when the system is coupled to a generic environment. At zero temperature, we find that the algorithm remains scalable provided the noise spectral density of the environment decays sufficiently fast at low frequencies. By contrast, higher order scattering processes render the algorithm inefficient at any finite temperature regardless of the spectral density, implying that no quantum speedup can be achieved. Extensions and implications for other adiabatic quantum algorithms will be discussed.

  4. General conditions for quantum adiabatic evolution

    SciTech Connect

    Comparat, Daniel

    2009-07-15

    Adiabaticity occurs when, during its evolution, a physical system remains in the instantaneous eigenstate of the Hamiltonian. Unfortunately, existing results, such as the quantum adiabatic theorem based on a slow down evolution [H({epsilon}t),{epsilon}{yields}0], are insufficient to describe an evolution driven by the Hamiltonian H(t) itself. Here we derive general criteria and exact bounds, for the state and its phase, ensuring an adiabatic evolution for any Hamiltonian H(t). As a corollary, we demonstrate that the commonly used condition of a slow Hamiltonian variation rate, compared to the spectral gap, is indeed sufficient to ensure adiabaticity but only when the Hamiltonian is real and nonoscillating (for instance, containing exponential or polynomial but no sinusoidal functions)

  5. Adiabatic limits on Riemannian Heisenberg manifolds

    SciTech Connect

    Yakovlev, A A

    2008-02-28

    An asymptotic formula is obtained for the distribution function of the spectrum of the Laplace operator, in the adiabatic limit for the foliation defined by the orbits of an invariant flow on a compact Riemannian Heisenberg manifold. Bibliography: 21 titles.

  6. Simulation of periodically focused, adiabatic thermal beams

    SciTech Connect

    Chen, C.; Akylas, T. R.; Barton, T. J.; Field, D. M.; Lang, K. M.; Mok, R. V.

    2012-12-21

    Self-consistent particle-in-cell simulations are performed to verify earlier theoretical predictions of adiabatic thermal beams in a periodic solenoidal magnetic focusing field [K.R. Samokhvalova, J. Zhou and C. Chen, Phys. Plasma 14, 103102 (2007); J. Zhou, K.R. Samokhvalova and C. Chen, Phys. Plasma 15, 023102 (2008)]. In particular, results are obtained for adiabatic thermal beams that do not rotate in the Larmor frame. For such beams, the theoretical predictions of the rms beam envelope, the conservations of the rms thermal emittances, the adiabatic equation of state, and the Debye length are verified in the simulations. Furthermore, the adiabatic thermal beam is found be stable in the parameter regime where the simulations are performed.

  7. Start-up of the reversed-field pinch in an adiabatic manner

    NASA Astrophysics Data System (ADS)

    Caramana, E. J.

    1981-03-01

    Purely adiabatic formation of a reversed-field pinch is examined as a possible means of access to diffuse, stable reversed-field equilibria. Ideal MHD equations describing adiabatic reversed-field pinch formation are solved to obtain the electric fields and plasma density at the wall characteristic of the initial state and the states through which the system must pass adiabatically. It is shown that if the states through which the plasma evolves adiabatically to a final Bessel-function model state decay resistively, the magnetic energy lost is small. The effects of resistive MHD activity analogous to that observed in tokamaks on reversed-field pinch start-up are also considered.

  8. Quantum adiabatic optimization and combinatorial landscapes

    NASA Astrophysics Data System (ADS)

    Smelyanskiy, V. N.; Knysh, S.; Morris, R. D.

    2004-09-01

    In this paper we analyze the performance of the Quantum Adiabatic Evolution algorithm on a variant of the satisfiability problem for an ensemble of random graphs parametrized by the ratio of clauses to variables, γ=M/N . We introduce a set of macroscopic parameters (landscapes) and put forward an ansatz of universality for random bit flips. We then formulate the problem of finding the smallest eigenvalue and the excitation gap as a statistical mechanics problem. We use the so-called annealing approximation with a refinement that a finite set of macroscopic variables (instead of only energy) is used, and are able to show the existence of a dynamic threshold γ=γd starting with some value of K —the number of variables in each clause. Beyond the dynamic threshold, the algorithm should take an exponentially long time to find a solution. We compare the results for extended and simplified sets of landscapes and provide numerical evidence in support of our universality ansatz. We have been able to map the ensemble of random graphs onto another ensemble with fluctuations significantly reduced. This enabled us to obtain tight upper bounds on the satisfiability transition and to recompute the dynamical transition using the extended set of landscapes.

  9. Symmetry of the Adiabatic Condition in the Piston Problem

    ERIC Educational Resources Information Center

    Anacleto, Joaquim; Ferreira, J. M.

    2011-01-01

    This study addresses a controversial issue in the adiabatic piston problem, namely that of the piston being adiabatic when it is fixed but no longer so when it can move freely. It is shown that this apparent contradiction arises from the usual definition of adiabatic condition. The issue is addressed here by requiring the adiabatic condition to be…

  10. Mass-analyzed threshold ionization of an excited state of lanthanum dioxide

    NASA Astrophysics Data System (ADS)

    Wu, Lu; Liu, Yang; Zhang, Changhua; Li, Shenggang; Dixon, David A.; Yang, Dong-Sheng

    2012-07-01

    LaO2 was produced in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and ab initio electronic structure calculations. The calculations included density functional theory, second-order perturbation theory, coupled cluster theory, and complete active space self-consistent field methods. The adiabatic ionization energy of the molecule and vibrational frequencies of the molecule and its cation were measured accurately for the first time from the MATI spectrum. Numerous ionization processes of lanthanum dioxide, peroxide, and superoxide were considered; the 3B2 ← 4B2 electronic transition of the dioxide was assigned upon comparison with the observed spectrum. The ionization energy and O-La-O bending frequency of the 4B2 neutral state are 4.9760 (6) eV and 92 cm-1, respectively. The La-O stretching and O-La-O bending frequencies of the 3B2 cationic state are 656 and 122 cm-1, respectively. The 4B2 state is formed by two electron transfer from lanthanum to oxygen atoms, and the 3B2 state is produced by the further removal of a lanthanum 6s-based electron.

  11. A discharge flow-photoionization mass spectrometric study of hydroxymethyl radicals (H{sub 2}COH and H{sub 2}COD): Photoionization spectrum and ionization energy

    SciTech Connect

    Tao, W.; Klemm, R.B.; Nesbitt, F.L.; Stief, L.J.

    1992-01-09

    The photoionization spectrum of H{sub 2}COH was measured over the wavelength range 140-170 nm by using a discharge flow-photoionization mass spectrometer apparatus with synchrotron radiation. Hydroxymethyl radicals (H{sub 2}COH and H{sub 2}COD) were generated in a flow tube by the reaction of F atoms with CH{sub 3}OH(D). Ionization energies (IE) were determined directly from photoion thresholds. The IE values, 7.56 {plus_minus} 0.02 and 7.55 {plus_minus} 0.02 eV for H{sub 2}COH and H{sub 2}COD, respectively, are consistent with previous measurements. Also, the dissociative ionization process, presumed to be H{sub 3}CO* {yields} HCO{sup +} + H{sub 2}, was observed with a threshold at 8.61 {plus_minus} 0.06 eV. 44 refs., 5 figs.

  12. Low energy ionizing collisions between N2 and CO beam molecules and CO, N2, NO, CH4, and CO2 target molecules

    NASA Technical Reports Server (NTRS)

    Utterback, N. G.; Van Zyl, B.

    1978-01-01

    Absolute total negative charge production cross sections for N2 + CO, CO + N2, CO + CO, N2 + NO, N2 + CH4, and N2 + CO2 collisions are reported, and a simple model of collisions is discussed. The cross sections were measured to within about 1 eV of their thresholds. Specific reaction channels were investigated by referring to mass spectrometric identification of the product ions scattered in the forward direction, and these product ion identifications were used to explain characteristic structures in the total charge production cross sections in the near-threshold regions. The extent of the importance of dissociative ionization and 'simple' ionization in the studied collisions at low energy is considered, and charge transfer cross sections for (CO)+ + CO, CO(+) + CH4, and N2(+) + CH4 are presented.

  13. Adiabatic fission barriers in superheavy nuclei

    NASA Astrophysics Data System (ADS)

    Jachimowicz, P.; Kowal, M.; Skalski, J.

    2017-01-01

    Using the microscopic-macroscopic model based on the deformed Woods-Saxon single-particle potential and the Yukawa-plus-exponential macroscopic energy, we calculated static fission barriers Bf for 1305 heavy and superheavy nuclei 98 ≤Z ≤126 , including even-even, odd-even, even-odd and odd-odd systems. For odd and odd-odd nuclei, adiabatic potential-energy surfaces were calculated by a minimization over configurations with one blocked neutron or/and proton on a level from the 10th below to the 10th above the Fermi level. The parameters of the model that have been fixed previously by a fit to masses of even-even heavy nuclei were kept unchanged. A search for saddle points has been performed by the "imaginary water flow" method on a basic five-dimensional deformation grid, including triaxiality. Two auxiliary grids were used for checking the effects of the mass asymmetry and hexadecapole nonaxiality. The ground states (g.s.) were found by energy minimization over configurations and deformations. We find that the nonaxiality significantly changes first and second fission saddle in many nuclei. The effect of the mass asymmetry, known to lower the second, very deformed saddles in actinides, in the heaviest nuclei appears at the less deformed saddles in more than 100 nuclei. It happens for those saddles in which the triaxiality does not play any role, which suggests a decoupling between effects of the mass asymmetry and triaxiality. We studied also the influence of the pairing interaction strength on the staggering of Bf for odd- and even-particle numbers. Finally, we provide a comparison of our results with other theoretical fission barrier evaluations and with available experimental estimates.

  14. Improvements in Ionized Cluster-Beam Deposition

    NASA Technical Reports Server (NTRS)

    Fitzgerald, D. J.; Compton, L. E.; Pawlik, E. V.

    1986-01-01

    Lower temperatures result in higher purity and fewer equipment problems. In cluster-beam deposition, clusters of atoms formed by adiabatic expansion nozzle and with proper nozzle design, expanding vapor cools sufficiently to become supersaturated and form clusters of material deposited. Clusters are ionized and accelerated in electric field and then impacted on substrate where films form. Improved cluster-beam technique useful for deposition of refractory metals.

  15. Ionization Time and Exit Momentum in Strong-Field Tunnel Ionization.

    PubMed

    Teeny, Nicolas; Yakaboylu, Enderalp; Bauke, Heiko; Keitel, Christoph H

    2016-02-12

    Tunnel ionization belongs to the fundamental processes of atomic physics. The so-called two-step model, which describes the ionization as instantaneous tunneling at the electric field maximum and classical motion afterwards with zero exit momentum, is commonly employed to describe tunnel ionization in adiabatic regimes. In this contribution, we show by solving numerically the time-dependent Schrödinger equation in one dimension and employing a virtual detector at the tunnel exit that there is a nonvanishing positive time delay between the electric field maximum and the instant of ionization. Moreover, we find a nonzero exit momentum in the direction of the electric field. To extract proper tunneling times from asymptotic momentum distributions of ionized electrons, it is essential to incorporate the electron's initial momentum in the direction of the external electric field.

  16. The performance of the quantum adiabatic algorithm on spike Hamiltonians

    NASA Astrophysics Data System (ADS)

    Kong, Linghang; Crosson, Elizabeth

    Spike Hamiltonians arise from optimization instances for which the adiabatic algorithm provably out performs classical simulated annealing. In this work, we study the efficiency of the adiabatic algorithm for solving the “the Hamming weight with a spike” problem by analyzing the scaling of the spectral gap at the critical point for various sizes of the barrier. Our main result is a rigorous lower bound on the minimum spectral gap for the adiabatic evolution when the bit-symmetric cost function has a thin but polynomially high barrier, which is based on a comparison argument and an improved variational ansatz for the ground state. We also adapt the discrete WKB method for the case of abruptly changing potentials and compare it with the predictions of the spin coherent instanton method which was previously used by Farhi, Goldstone and Gutmann. Finally, our improved ansatz for the ground state leads to a method for predicting the location of avoided crossings in the excited energy states of the thin spike Hamiltonian, and we use a recursion relation to understand the ordering of some of these avoided crossings as a step towards analyzing the previously observed diabatic cascade phenomenon.

  17. Non-ionizing energy loss calculations for modeling electron-induced degradation of Cu(In, Ga)Se2 thin-film solar cells

    NASA Astrophysics Data System (ADS)

    Lu, Ming; Xu, Jing; Huang, Jian-Wei

    2016-09-01

    The lowest energies which make Cu, In, Ga, and Se atoms composing Cu(In, Ga)Se2 (CIGS) material displaced from their lattice sites are evaluated, respectively. The non-ionizing energy loss (NIEL) for electron in CIGS material is calculated analytically using the Mott differential cross section. The relation of the introduction rate (k) of the recombination centers to NIEL is modified, then the values of k at different electron energies are calculated. Degradation modeling of CIGS thin-film solar cells irradiated with various-energy electrons is performed according to the characterization of solar cells and the recombination centers. The validity of the modeling approach is verified by comparison with the experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 11547151).

  18. Stellar oscillations - II - The non-adiabatic case

    NASA Astrophysics Data System (ADS)

    Samadi, R.; Belkacem, K.; Sonoi, T.

    2015-02-01

    A leap forward has been performed due to the space-borne missions, MOST, CoRoT and Kepler. They provided a wealth of observational data, and more precisely oscillation spectra, which have been (and are still) exploited to infer the internal structure of stars. While an adiabatic approach is often sufficient to get information on the stellar equilibrium structures it is not sufficient to get a full understanding of the physics of the oscillation. Indeed, it does not permit one to answer some fundamental questions about the oscillations, such as: What are the physical mechanisms responsible for the pulsations inside stars? What determines the amplitudes? To what extent the adiabatic approximation is valid? All these questions can only be addressed by considering the energy exchanges between the oscillations and the surrounding medium. This lecture therefore aims at considering the energetical aspects of stellar pulsations with particular emphasis on the driving and damping mechanisms. To this end, the full non-adiabatic equations are introduced and thoroughly discussed. Two types of pulsation are distinguished, namely the self-excited oscillations that result from an instability and the solar-like oscillations that result from a balance between driving and damping by turbulent convection. For each type, the main physical principles are presented and illustrated using recent observations obtained with the ultra-high precision photometry space-borne missions (MOST, CoRoT and Kepler). Finally, we consider in detail the physics of scaling relations, which relates the seismic global indices with the global stellar parameters and gave birth to the development of statistical (or ensemble) asteroseismology. Indeed, several of these relations rely on the same cause: the physics of non-adiabatic oscillations.

  19. Electron-impact ionization of H2O at low projectile energy: Internormalized triple-differential cross sections in three-dimensional kinematics

    NASA Astrophysics Data System (ADS)

    Ren, Xueguang; Amami, Sadek; Hossen, Khokon; Ali, Esam; Ning, ChuanGang; Colgan, James; Madison, Don; Dorn, Alexander

    2017-02-01

    We report a combined experimental and theoretical study of the electron-impact ionization of water (H2O ) at the relatively low incident energy of E0=81 eV in which either the 1 b1 or 3 a1 orbitals are ionized leading to the stable H2O+ cation. The experimental data were measured by using a reaction microscope, which can cover nearly the entire 4 π solid angle for the secondary electron emission over a range of ejection energies. We present experimental data for the scattering angles of 6∘ and 10∘ for the faster of the two outgoing electrons as a function of the detection angle of the secondary electron with energies of 5 and 10 eV. The experimental triple-differential cross sections are internormalized across the measured scattering angles and ejected energies. The experimental data are compared with predictions from two molecular three-body distorted-wave approaches: one applying the orientation-averaged molecular orbital (OAMO) approximation and one using a proper average (PA) over orientation-dependent cross sections. The PA calculations are in better agreement with the experimental data than the OAMO calculations for both the angular dependence and the relative magnitude of the observed cross-section structures.

  20. Assessment of total efficiency in adiabatic engines

    NASA Astrophysics Data System (ADS)

    Mitianiec, W.

    2016-09-01

    The paper presents influence of ceramic coating in all surfaces of the combustion chamber of SI four-stroke engine on working parameters mainly on heat balance and total efficiency. Three cases of engine were considered: standard without ceramic coating, fully adiabatic combustion chamber and engine with different thickness of ceramic coating. Consideration of adiabatic or semi-adiabatic engine was connected with mathematical modelling of heat transfer from the cylinder gas to the cooling medium. This model takes into account changeable convection coefficient based on the experimental formulas of Woschni, heat conductivity of multi-layer walls and also small effect of radiation in SI engines. The simulation model was elaborated with full heat transfer to the cooling medium and unsteady gas flow in the engine intake and exhaust systems. The computer program taking into account 0D model of engine processes in the cylinder and 1D model of gas flow was elaborated for determination of many basic engine thermodynamic parameters for Suzuki DR-Z400S 400 cc SI engine. The paper presents calculation results of influence of the ceramic coating thickness on indicated pressure, specific fuel consumption, cooling and exhaust heat losses. Next it were presented comparisons of effective power, heat losses in the cooling and exhaust systems, total efficiency in function of engine rotational speed and also comparison of temperature inside the cylinder for standard, semi-adiabatic and full adiabatic engine. On the basis of the achieved results it was found higher total efficiency of adiabatic engines at 2500 rpm from 27% for standard engine to 37% for full adiabatic engine.

  1. Collision energy dependence of product branching in Penning ionization: He*(2 /sup 1/S, 2 /sup 3/S) + H/sub 2/, D/sub 2/, and HD

    SciTech Connect

    Martin, D.W.; Weiser, C.; Sperlein, R.F.; Bernfeld, D.L.; Siska, P.E.

    1989-02-01

    Relative ionization cross sections for the title systems with articulation of all product ion channels have been measured in the collision energy range 1.5--4.0 kcal/mol using crossed supersonic molecular beams; the H/sub 2/ results have been extended down to 0.5 kcal/mol by the use of a 10% H/sub 2//Ar seeded beam. The data are interpreted with a microscopic two-step model that assumes ionization near the turning point in the excited state, a centrifugal barrier criterion for ionic complex formation, and statistical partitioning of flux among the possible ionic products, i.e., phase-space theory. A full statistical calculation underestimates the amount of rearrangement ionization He*+H/sub 2/..-->..HeH/sup +/+H+e/sup -/ by a factor of 2, but one which excludes antiparallel coupling of orbital and rotational angular momenta in the H/sup +//sub 2/ channel is in better accord with the data. A substantial isotope effect favoring HeD/sup +/ over HeH/sup +/ in the HD reactions by a factor of 1.9 +- 0.2 is well represented by the model.

  2. Adiabatic dynamics of an inhomogeneous quantum phase transition: the case of a z>1 dynamical exponent

    NASA Astrophysics Data System (ADS)

    Dziarmaga, Jacek; Rams, Marek M.

    2010-10-01

    We consider an inhomogeneous quantum phase transition across a multicritical point of the XY quantum spin chain. This is an example of a Lifshitz transition with a dynamical exponent z=2. Just like in the case z=1 considered by Dziarmaga and Rams (2010 New J. Phys. 12 055007), when a critical front propagates much faster than the maximal group velocity of quasiparticles vq, then the transition is effectively homogeneous: the density of excitations obeys a generalized Kibble-Zurek mechanism and scales with the sixth root of the transition rate. However, unlike for the case z=1, the inhomogeneous transition becomes adiabatic not below vq but at a lower threshold velocity \\hat{v} , proportional to the inhomogeneity of the transition, where the excitations are suppressed exponentially. Interestingly, the adiabatic threshold \\hat{v} is nonzero despite the vanishing minimal group velocity of low-energy quasiparticles. In the adiabatic regime below \\hat{v} , the inhomogeneous transition can be used for efficient adiabatic quantum state preparation in a quantum simulator: the time required for the critical front to sweep across a chain of N spins adiabatically is merely linear in N, while the corresponding time for a homogeneous transition across the multicritical point scales with the sixth power of N. What is more, excitations after the adiabatic inhomogeneous transition, if any, are brushed away by the critical front to the end of the spin chain.

  3. On the response of quasi-adiabatic particles to magnetotail reconfigurations

    NASA Astrophysics Data System (ADS)

    Delcourt, Dominique C.; Malova, Helmi V.; Zelenyi, Lev M.

    2017-01-01

    We investigate the response of quasi-adiabatic particles to dynamical reconfigurations of the magnetotail field lines. Although they travel through a sharp field reversal with a characteristic length scale smaller than their Larmor radii, these quasi-adiabatic particles experience a negligible net change in magnetic moment. We examine the robustness of such a quasi-adiabatic behavior in the presence of a large surging electric field induced by magnetic field line reconfiguration as observed during the expansion phase of substorms. We demonstrate that, although such a short-lived electric field can lead to substantial nonadiabatic heating, quasi-adiabaticity is conserved for particles with velocities larger than the peak ExB drift speed. Because of the time-varying character of the magnetic field, it is not possible to use the adiabaticity parameter κ in a straightforward manner to characterize the particle behavior. We rather consider a κ parameter that is averaged over equatorial crossings. We demonstrate that particles intercepting the field reversal in the early stage of the magnetic transition may experience significant energization and enhanced oscillating motion in the direction normal to the midplane. In contrast, particles interacting with the field reversal in the late stage of the magnetic transition experience weaker energization and slower oscillations about the midplane. We show that quasi-adiabatic particles accelerated during such events can lead to energy-time dispersion signatures at low altitudes as is observed in the plasma sheet boundary layer.

  4. "Magic" Ionization Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Trimpin, Sarah

    2016-01-01

    The systematic study of the temperature and pressure dependence of matrix-assisted ionization (MAI) led us to the discovery of the seemingly impossible, initially explained by some reviewers as either sleight of hand or the misinterpretation by an overzealous young scientist of results reported many years before and having little utility. The "magic" that we were attempting to report was that with matrix assistance, molecules, at least as large as bovine serum albumin (66 kDa), are lifted into the gas phase as multiply charged ions simply by exposure of the matrix:analyte sample to the vacuum of a mass spectrometer. Applied heat, a laser, or voltages are not necessary to achieve charge states and ion abundances only previously observed with electrospray ionization (ESI). The fundamentals of how solid phase volatile or nonvolatile compounds are converted to gas-phase ions without added energy currently involves speculation providing a great opportunity to rethink mechanistic understanding of ionization processes used in mass spectrometry. Improved understanding of the mechanism(s) of these processes and their connection to ESI and matrix-assisted laser desorption/ionization may provide opportunities to further develop new ionization strategies for traditional and yet unforeseen applications of mass spectrometry. This Critical Insights article covers developments leading to the discovery of a seemingly magic ionization process that is simple to use, fast, sensitive, robust, and can be directly applied to surface characterization using portable or high performance mass spectrometers.

  5. "Magic" Ionization Mass Spectrometry.

    PubMed

    Trimpin, Sarah

    2016-01-01

    The systematic study of the temperature and pressure dependence of matrix-assisted ionization (MAI) led us to the discovery of the seemingly impossible, initially explained by some reviewers as either sleight of hand or the misinterpretation by an overzealous young scientist of results reported many years before and having little utility. The “magic” that we were attempting to report was that with matrix assistance, molecules, at least as large as bovine serum albumin (66 kDa), are lifted into the gas phase as multiply charged ions simply by exposure of the matrix:analyte sample to the vacuum of a mass spectrometer. Applied heat, a laser, or voltages are not necessary to achieve charge states and ion abundances only previously observed with electrospray ionization (ESI). The fundamentals of how solid phase volatile or nonvolatile compounds are converted to gas-phase ions without added energy currently involves speculation providing a great opportunity to rethink mechanistic understanding of ionization processes used in mass spectrometry. Improved understanding of the mechanism(s) of these processes and their connection to ESI and matrix-assisted laser desorption/ionization may provide opportunities to further develop new ionization strategies for traditional and yet unforeseen applications of mass spectrometry. This Critical Insights article covers developments leading to the discovery of a seemingly magic ionization process that is simple to use, fast, sensitive, robust, and can be directly applied to surface characterization using portable or high performance mass spectrometers.

  6. Internal energy effects on the solvation and reactivity of multiply charged biomolecules for electrospray ionization mass spectroscopy. [Bovine ubiquitin

    SciTech Connect

    Light-Wahl, K.J.; Winger, B.E.; Rockwood, A.L.; Smith, R.D.

    1992-06-01

    Mild (capillary) interface conditions which do not completely desolvate the ions of proteins in electrospray ionization mass spectrometry (ESI-MS) may be required to probe the higher order structures and weak associations. For the small protein bovine ubiquitin, two ion distributions (unsolvated ions and unresolved solvated ions) were observed. The resolvable solvation for leucine-enkephalin with methanol and water shows that the use of countercurrent N{sub 2} flow at the capillary affects the solvation observed. 2 figs. (DLC)

  7. Internal energy effects on the solvation and reactivity of multiply charged biomolecules for electrospray ionization mass spectroscopy

    SciTech Connect

    Light-Wahl, K.J.; Winger, B.E.; Rockwood, A.L.; Smith, R.D.

    1992-06-01

    Mild (capillary) interface conditions which do not completely desolvate the ions of proteins in electrospray ionization mass spectrometry (ESI-MS) may be required to probe the higher order structures and weak associations. For the small protein bovine ubiquitin, two ion distributions (unsolvated ions and unresolved solvated ions) were observed. The resolvable solvation for leucine-enkephalin with methanol and water shows that the use of countercurrent N{sub 2} flow at the capillary affects the solvation observed. 2 figs. (DLC)

  8. Inhomogeneous quasi-adiabatic driving of quantum critical dynamics in weakly disordered spin chains

    NASA Astrophysics Data System (ADS)

    Rams, Marek M.; Mohseni, Masoud; del Campo, Adolfo

    2016-12-01

    We introduce an inhomogeneous protocol to drive a weakly disordered quantum spin chain quasi-adiabatically across a quantum phase transition and minimize the residual energy of the final state. The number of spins that simultaneously reach the critical point is controlled by the length scale in which the magnetic field is modulated, introducing an effective size that favors adiabatic dynamics. The dependence of the residual energy on this length scale and the velocity at which the magnetic field sweeps out the chain is shown to be nonmonotonic. We determine the conditions for an optimal suppression of the residual energy of the final state and show that inhomogeneous driving can outperform conventional adiabatic schemes based on homogeneous control fields by several orders of magnitude.

  9. Thermochemical properties of the ammonia-water ionized dimer probed by ion-molecule reactions.

    PubMed

    Abdel Azeim, Safwat; van der Rest, Guillaume

    2005-03-24

    The thermochemical properties of some small clusters such as the (H2O)2*+ dimer have already been investigated by both experimental and theoretical methods. The recent method to selectively prepare the ammonia-water ionized dimer [NH3, H2O]*+ (and not its proton transfer isomer [NH4+, OH*]) allowed us to study its chemical reactivity. This study focuses on the charge and proton transfer pathways: Ion-molecule reactions in the cell of an FT-ICR mass spectrometer were carried out with a range of organic compounds. Examination of the reactivity of the [NH3, H2O]*+ ionized dimer versus ionization energy and proton affinity of the neutral reagents shows a threshold in the reactivity in both instances. This leads to a bracketing of thermochemical properties related to the dimer. From these experiments and in agreement with ab initio calculations, the adiabatic recombination energy of the [NH3, H2O]*+ dimer was evaluated at -9.38 +/- 0.04 eV. The proton affinity bracketing required the reevaluation of two reference gas-phase basicity values. The results, in good agreement with the calculation, lead to an evaluation of the proton affinity of the [NH2*, H2O] dimer at 204.4 +/- 0.9 kcal mol(-1). These two experimental values are respectively related to the ionization energy of NH3*+ and to the proton affinity of NH2* by the difference in single water molecule solvation energies of ionized ammonia, of neutral ammonia, and of the NH2* radical.

  10. Determination of ionization energies of CnN (n=4-12): Vacuum-ultraviolet (VUV) photoionization experiments and theoretical calculations

    SciTech Connect

    Kostko, Oleg; Zhou, Jia; Sun, Bian Jian; Lie, Jie Shiuan; Chang, Agnes H.H.; Kaiser, Ralf I.; Ahmed, Musahid

    2010-06-10

    Results from single photon vacuum ultraviolet photoionization of astrophysically relevant CnN clusters, n = 4 - 12, in the photon energy range of 8.0 eV to 12.8 eV are presented. The experimental photoionization efficiency curves, combined with electronic structure calculations, provide improved ionization energies of the CnN species. A search through numerous nitrogen-terminated CnN isomers for n=4-9 indicates that the linear isomer has the lowest energy, and therefore should be the most abundant isomer in the molecular beam. Comparison with calculated results also shed light on the energetics of the linear CnN clusters, particularly in the trends of the even-carbon and the odd-carbon series. These results can help guide the search of potential astronomical observations of these neutral molecules together with their cations in highly ionized regions or regions with a high UV/VUV photon flux (ranging from the visible to VUV with flux maxima in the Lyman- region) in the interstellar medium.

  11. Determination of ionization energies of CnN (n=4-12): Vacuum-ultraviolet (VUV) photoionization experiments and theoretical calculations

    SciTech Connect

    Kostko, Oleg; Zhou, Jia; Sun, Bian Jian; Lie, Jie Shiuan; Chang, Agnes H.H.; Kaiser, Ralf I.; Ahmed, Musahid

    2010-03-02

    Results from single photon vacuum ultraviolet photoionization of astrophysically relevant CnN clusters, n = 4 - 12, in the photon energy range of 8.0 eV to 12.8 eV are presented. The experimental photoionization efficiency curves, combined with electronic structure calculations, provide improved ionization energies of the CnN species. A search through numerous nitrogen-terminated CnN isomers for n=4-9 indicates that the linear isomer has the lowest energy, and therefore should be the most abundant isomer in the molecular beam. Comparison with calculated results also shed light on the energetics of the linear CnN clusters, particularly in the trends of the even-carbon and the odd-carbon series. These results can help guide the search of potential astronomical observations of these neutral molecules together with their cations in highly ionized regions or regions with a high UV/VUV photon flux (ranging from the visible to VUV with flux maxima in the Lyman-a region) in the interstellar medium.

  12. Multiphoton ionization of atoms and ions by high-intensity X-ray lasers

    SciTech Connect

    Popruzhenko, S. B. Mur, V. D.; Popov, V. S.; Bauer, D.

    2009-06-15

    Coulomb corrections to the action function and rate of multiphoton ionization of atoms and ions in a strong linearly polarized electromagnetic field are calculated for high values of the Keldysh adiabaticity parameter. The Coulomb corrections significantly increase the ionization rate for atoms (by several orders of magnitude). An interpolation formula proposed for ionization rate is valid for arbitrary values of the adiabaticity parameter. The high accuracy of the formula is confirmed by comparison with the results of numerical calculations. The general case of elliptic polarization of laser radiation is also considered.

  13. Laser-induced resonance states as dynamic suppressors of ionization in high-frequency short pulses

    SciTech Connect

    Barash, Danny; Orel, Ann E.; Baer, Roi

    2000-01-01

    An adiabatic-Floquet formalism is used to study the suppression of ionization in short laser pulses. In the high-frequency limit the adiabatic equations involve only the pulse envelope where transitions are purely ramp effects. For a short-ranged potential having a single-bound state we show that ionization suppression is caused by the appearance of a laser-induced resonance state, which is coupled by the pulse ramp to the ground state and acts to trap ionizing flux. (c) 1999 The American Physical Society.

  14. Diabatic Versus Adiabatic Calculation of Torsion-Vibration Interactions

    NASA Astrophysics Data System (ADS)

    Hougen, Jon T.

    2013-06-01

    The introductory part of this talk will deal briefly with two historical topics: (i) use of the words adiabatic, nonadiabatic, and diabatic in thermodynamics and quantum mechanics, and (ii) application of diabatic and adiabatic ideas to vibrational energy level calculations for a pair of diatomic-molecule potential energy curves exhibiting an avoided crossing. The main part of the talk will be devoted to recent work with Li-Hong Xu and Ron Lees on how ab initio projected frequency calculations for small-amplitude vibrations along the large-amplitude internal rotation path in methanol can best be used to help guide experimental assignments and fits in the IR vibrational spectrum. The three CH stretching vibrations for CH_{3}OH can conveniently be represented as coefficients multiplying three different types of basis vibrations, i.e., as coefficients of: (i) the local mode C-H_i bond displacements δr_{i} for hydrogens H_{1}, H_{2} and H_{3} of the methyl top, (ii) symmetrized linear combinations of the three δr_{i} of species A_{1} oplus E in the permutation-inversion group G_{6} = C_{3v} appropriate for methanol, or (iii) symmetrized linear combinations of the three δr_{i} of species 2A_{1} oplus A_{2} in the permutation-inversion group G_{6}. In this talk, we will focus on diabatic and adiabatic computations for the A_{1} oplus E basis vibrations of case (ii) above. We will briefly explain how Jahn-Teller-like and Renner-Teller-like torsion-vibration interaction terms occurring in the potential energy expression in the diabatic calculation become torsion-vibration Coriolis interaction terms occurring in the kinetic energy expression of the adiabatic calculations, and also show how, for algebraically solvable parameter choices, the same energy levels are obtained from either calculation. A final conclusion as to which approach is computationally superior for the numerical data given in a quantum chemistry output file has not yet been arrived at.

  15. High energy photon reference for radiation protection: technical design of the LINAC beam and ionization chambers; and calculation of monoenergetic conversion coefficients

    NASA Astrophysics Data System (ADS)

    Dusciac, D.; Bordy, J.-M.; Daures, J.; Blideanu, V.

    2016-09-01

    In this work, we present the results of the first part of a research project aimed at offering a complete response to dosimeters providers and nuclear physicists' demands for high-energy (6 - 9 MeV) photon beams for radiation protection purposes. Classical facilities allowing the production of high-energy photonic radiation (proton accelerators, nuclear reactors) are very rare and need large investment for development and use. A novel solution is proposed, consisting in the use of a medical linear accelerator, allowing a significant decrease of all costs.Using Monte Carlo simulations (MCNP5 and PENELOPE codes), a specifically designed electron-photon conversion target allowing for obtaining a high energy photon beam (with an average energy weighted by fluence of about 6 MeV) has been built for radiation protection purposes. Due to the specific design of the target, this "realistic" radiation protection high-energy photon beam presents a uniform distribution of air kerma rate at a distance of 1 m, over a 30 × 30 cm2 surface. Two graphite cavity ionizing chambers for ionometric measurements have been built. For one of these chambers, the charge collection volume has been measured allowing for its use as a primary standard. The second ionizing chamber is used as a transfer standard; as such it has been calibrated in a 60Co beam, and in the high energy photon beam for radiation protection.The measurements with these ionizing chambers allowed for an evaluation of the air kerma rate in the LINAC based high-energy photon beam for radiation protection: the values cover a range between 36 mGy/h and 210 mGy/h, compatible with radiation protection purposes.Finally, using Monte Carlo simulations, conversion coefficients from air kerma to dose equivalent quantities have been calculated in the range between 10 keV and 22.4 MeV, for the spectral distribution of the fluence corresponding to the beam produced by the linear accelerator of the LNE-LNHB.

  16. Adiabatic optimization versus diffusion Monte Carlo methods

    NASA Astrophysics Data System (ADS)

    Jarret, Michael; Jordan, Stephen P.; Lackey, Brad

    2016-10-01

    Most experimental and theoretical studies of adiabatic optimization use stoquastic Hamiltonians, whose ground states are expressible using only real nonnegative amplitudes. This raises a question as to whether classical Monte Carlo methods can simulate stoquastic adiabatic algorithms with polynomial overhead. Here we analyze diffusion Monte Carlo algorithms. We argue that, based on differences between L1 and L2 normalized states, these algorithms suffer from certain obstructions preventing them from efficiently simulating stoquastic adiabatic evolution in generality. In practice however, we obtain good performance by introducing a method that we call Substochastic Monte Carlo. In fact, our simulations are good classical optimization algorithms in their own right, competitive with the best previously known heuristic solvers for MAX-k -SAT at k =2 ,3 ,4 .

  17. Nonadiabatic exchange dynamics during adiabatic frequency sweeps.

    PubMed

    Barbara, Thomas M

    2016-04-01

    A Bloch equation analysis that includes relaxation and exchange effects during an adiabatic frequency swept pulse is presented. For a large class of sweeps, relaxation can be incorporated using simple first order perturbation theory. For anisochronous exchange, new expressions are derived for exchange augmented rotating frame relaxation. For isochronous exchange between sites with distinct relaxation rate constants outside the extreme narrowing limit, simple criteria for adiabatic exchange are derived and demonstrate that frequency sweeps commonly in use may not be adiabatic with regard to exchange unless the exchange rates are much larger than the relaxation rates. Otherwise, accurate assessment of the sensitivity to exchange dynamics will require numerical integration of the rate equations. Examples of this situation are given for experimentally relevant parameters believed to hold for in-vivo tissue. These results are of significance in the study of exchange induced contrast in magnetic resonance imaging.

  18. Geometries and energies of GeHn and GeH + n (n=1-4)

    NASA Astrophysics Data System (ADS)

    Das, Kalyan K.; Balasubramanian, K.

    1990-10-01

    Complete active space MCSCF (multiconfiguration self-consistent field) (CASSCF) followed by second-order configuration interaction (SOCI) and multireference singles and doubles CI (MRSDCI) are carried out on the ground states of GeHn and GeH+n (n=1-4). The equilibrium geometries of these species, adiabatic ionization potentials, and stepwise bond energies [De(Hn-1Ge-H) and De(Hn-1Ge+-H)] are calculated. The ground sate of GeH+4 is a Jahn-Teller distorted 2A1(C2v) state with a GeH+2ṡH2 complex structure. The adiabatic ionization potentials (IPS) of GeHn exhibit even-odd alternation. GeH4 is the most stable among the neutral GeHn species while GeH+3 is the most stable of the GeH+n.

  19. Non-Adiabatic Holonomic Quantum Gates in an atomic system

    NASA Astrophysics Data System (ADS)

    Azimi Mousolou, Vahid; Canali, Carlo M.; Sjoqvist, Erik

    2012-02-01

    Quantum computation is essentially the implementation of a universal set of quantum gate operations on a set of qubits, which is reliable in the presence of noise. We propose a scheme to perform robust gates in an atomic four-level system using the idea of non-adiabatic holonomic quantum computation proposed in [1]. The gates are realized by applying sequences of short laser pulses that drive transitions between the four energy levels in such a way that the dynamical phases vanish. [4pt] [1] E. Sjoqvist, D.M. Tong, B. Hessmo, M. Johansson, K. Singh, arXiv:1107.5127v2 [quant-ph

  20. Adiabatic invariants in stellar dynamics. 2: Gravitational shocking

    NASA Technical Reports Server (NTRS)

    Weinberg, Martin D.

    1994-01-01

    A new theory of gravitational shocking based on time-dependent perturbation theory shows that the changes in energy and angular momentum due to a slowly varying disturbance are not exponentially small for stellar dynamical systems in general. It predicts significant shock heating by slowly varying perturbations previously thought to be negligible according to the adiabatic criterion. The theory extends the scenarios traditionally computed only with the impulse approximation and is applicable to a wide class of disturbances. The approach is applied specifically to the problem of disk shocking of star clusters.

  1. Modeling of the Adiabatic and Isothermal Methanation Process

    NASA Astrophysics Data System (ADS)

    Porubova, Jekaterina; Bazbauers, Gatis; Markova, Darja

    2011-01-01

    Increased use of biomass offers one of the ways to reduce anthropogenic impact on the environment. Using various biomass conversion processes, it is possible to obtain different types of fuels: • solid, e.g. bio-carbon; • liquid, e.g. biodiesel and ethanol; • gaseous, e.g. biomethane. Biomethane can be used in the transport and energy sector, and the total methane production efficiency can reach 65%. By modeling adiabatic and isothermal methanation processes, the most effective one from the methane production point of view is defined. Influence of the process parameters on the overall efficiency of the methane production is determined.

  2. Search for metastable heavy charged particles with large ionization energy loss in p p collisions at √{s }=13 TeV using the ATLAS experiment

    NASA Astrophysics Data System (ADS)

    Aaboud, M.; Aad, G.; Abbott, B.; Abdallah, J.; Abdinov, O.; Abeloos, B.; Aben, R.; Abouzeid, O. S.; Abraham, N. L.; Abramowicz, H.; Abreu, H.; Abreu, R.; Abulaiti, Y.; Acharya, B. S.; Adamczyk, L.; Adams, D. L.; Adelman, J.; Adomeit, S.; Adye, T.; Affolder, A. A.; Agatonovic-Jovin, T.; Agricola, J.; Aguilar-Saavedra, J. A.; Ahlen, S. P.; Ahmadov, F.; Aielli, G.; Akerstedt, H.; Åkesson, T. P. A.; Akimov, A. V.; Alberghi, G. L.; Albert, J.; Albrand, S.; Alconada Verzini, M. J.; Aleksa, M.; Aleksandrov, I. N.; Alexa, C.; Alexander, G.; Alexopoulos, T.; Alhroob, M.; Aliev, M.; Alimonti, G.; Alison, J.; Alkire, S. P.; Allbrooke, B. M. M.; Allen, B. W.; Allport, P. P.; Aloisio, A.; Alonso, A.; Alonso, F.; Alpigiani, C.; Alstaty, M.; Alvarez Gonzalez, B.; Álvarez Piqueras, D.; Alviggi, M. G.; Amadio, B. T.; Amako, K.; Amaral Coutinho, Y.; Amelung, C.; Amidei, D.; Amor Dos Santos, S. P.; Amorim, A.; Amoroso, S.; Amundsen, G.; Anastopoulos, C.; Ancu, L. S.; Andari, N.; Andeen, T.; Anders, C. F.; Anders, G.; Anders, J. K.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Angelidakis, S.; Angelozzi, I.; Anger, P.; Angerami, A.; Anghinolfi, F.; Anisenkov, A. V.; Anjos, N.; Annovi, A.; Antonelli, M.; Antonov, A.; Anulli, F.; Aoki, M.; Aperio Bella, L.; Arabidze, G.; Arai, Y.; Araque, J. P.; Arce, A. T. H.; Arduh, F. A.; Arguin, J.-F.; Argyropoulos, S.; Arik, M.; Armbruster, A. J.; Armitage, L. J.; Arnaez, O.; Arnold, H.; Arratia, M.; Arslan, O.; Artamonov, A.; Artoni, G.; Artz, S.; Asai, S.; Asbah, N.; Ashkenazi, A.; Åsman, B.; Asquith, L.; Assamagan, K.; Astalos, R.; Atkinson, M.; Atlay, N. B.; Augsten, K.; Avolio, G.; Axen, B.; Ayoub, M. K.; Azuelos, G.; Baak, M. A.; Baas, A. E.; Baca, M. J.; Bachacou, H.; Bachas, K.; Backes, M.; Backhaus, M.; Bagiacchi, P.; Bagnaia, P.; Bai, Y.; Baines, J. T.; Baker, O. K.; Baldin, E. M.; Balek, P.; Balestri, T.; Balli, F.; Balunas, W. K.; Banas, E.; Banerjee, Sw.; Bannoura, A. A. E.; Barak, L.; Barberio, E. L.; Barberis, D.; Barbero, M.; Barillari, T.; Barklow, T.; Barlow, N.; Barnes, S. L.; Barnett, B. M.; Barnett, R. M.; Barnovska, Z.; Baroncelli, A.; Barone, G.; Barr, A. J.; Barranco Navarro, L.; Barreiro, F.; Barreiro Guimarães da Costa, J.; Bartoldus, R.; Barton, A. E.; Bartos, P.; Basalaev, A.; Bassalat, A.; Bates, R. L.; Batista, S. J.; Batley, J. R.; Battaglia, M.; Bauce, M.; Bauer, F.; Bawa, H. S.; Beacham, J. B.; Beattie, M. D.; Beau, T.; Beauchemin, P. H.; Bechtle, P.; Beck, H. P.; Becker, K.; Becker, M.; Beckingham, M.; Becot, C.; Beddall, A. J.; Beddall, A.; Bednyakov, V. A.; Bedognetti, M.; Bee, C. P.; Beemster, L. J.; Beermann, T. A.; Begel, M.; Behr, J. K.; Belanger-Champagne, C.; Bell, A. S.; Bella, G.; Bellagamba, L.; Bellerive, A.; Bellomo, M.; Belotskiy, K.; Beltramello, O.; Belyaev, N. L.; Benary, O.; Benchekroun, D.; Bender, M.; Bendtz, K.; Benekos, N.; Benhammou, Y.; Benhar Noccioli, E.; Benitez, J.; Benjamin, D. P.; Bensinger, J. R.; Bentvelsen, S.; Beresford, L.; Beretta, M.; Berge, D.; Bergeaas Kuutmann, E.; Berger, N.; Beringer, J.; Berlendis, S.; Bernard, N. R.; Bernius, C.; Bernlochner, F. U.; Berry, T.; Berta, P.; Bertella, C.; Bertoli, G.; Bertolucci, F.; Bertram, I. A.; Bertsche, C.; Bertsche, D.; Besjes, G. J.; Bessidskaia Bylund, O.; Bessner, M.; Besson, N.; Betancourt, C.; Bethke, S.; Bevan, A. J.; Bhimji, W.; Bianchi, R. M.; Bianchini, L.; Bianco, M.; Biebel, O.; Biedermann, D.; Bielski, R.; Biesuz, N. V.; Biglietti, M.; Bilbao de Mendizabal, J.; Bilokon, H.; Bindi, M.; Binet, S.; Bingul, A.; Bini, C.; Biondi, S.; Bjergaard, D. M.; Black, C. W.; Black, J. E.; Black, K. M.; Blackburn, D.; Blair, R. E.; Blanchard, J.-B.; Blanco, J. E.; Blazek, T.; Bloch, I.; Blocker, C.; Blum, W.; Blumenschein, U.; Blunier, S.; Bobbink, G. J.; Bobrovnikov, V. S.; Bocchetta, S. S.; Bocci, A.; Bock, C.; Boehler, M.; Boerner, D.; Bogaerts, J. A.; Bogavac, D.; Bogdanchikov, A. G.; Bohm, C.; Boisvert, V.; Bokan, P.; Bold, T.; Boldyrev, A. S.; Bomben, M.; Bona, M.; Boonekamp, M.; Borisov, A.; Borissov, G.; Bortfeldt, J.; Bortoletto, D.; Bortolotto, V.; Bos, K.; Boscherini, D.; Bosman, M.; Bossio Sola, J. D.; Boudreau, J.; Bouffard, J.; Bouhova-Thacker, E. V.; Boumediene, D.; Bourdarios, C.; Boutle, S. K.; Boveia, A.; Boyd, J.; Boyko, I. R.; Bracinik, J.; Brandt, A.; Brandt, G.; Brandt, O.; Bratzler, U.; Brau, B.; Brau, J. E.; Braun, H. M.; Breaden Madden, W. D.; Brendlinger, K.; Brennan, A. J.; Brenner, L.; Brenner, R.; Bressler, S.; Bristow, T. M.; Britton, D.; Britzger, D.; Brochu, F. M.; Brock, I.; Brock, R.; Brooijmans, G.; Brooks, T.; Brooks, W. K.; Brosamer, J.; Brost, E.; Broughton, J. H.; Bruckman de Renstrom, P. A.; Bruncko, D.; Bruneliere, R.; Bruni, A.; Bruni, G.; Brunt, Bh; Bruschi, M.; Bruscino, N.; Bryant, P.

    2016-06-01

    This paper presents a search for massive charged long-lived particles produced in p p collisions at √{s }=13 TeV at the LHC using the ATLAS experiment. The data set used corresponds to an integrated luminosity of 3.2 fb-1. Many extensions of the Standard Model predict the existence of massive charged long-lived particles, such as R -hadrons. These massive particles are expected to be produced with a velocity significantly below the speed of light, and therefore to have a specific ionization higher than any Standard Model particle of unit charge at high momenta. The Pixel subsystem of the ATLAS detector is used to measure the ionization energy loss of reconstructed charged particles and to search for such highly ionizing particles. The search presented here has much greater sensitivity than a similar search performed using the ATLAS detector in the √{s }=8 TeV data set, thanks to the increase in expected signal cross section due to the higher center-of-mass energy of collisions, to an upgraded detector with a new silicon layer close to the interaction point, and to analysis improvements. No significant deviation from Standard Model background expectations is observed, and lifetime-dependent upper limits on R -hadron production cross sections and masses are set. Gluino R -hadrons with lifetimes above 0.4 ns and decaying to q q ¯ plus a 100 GeV neutralino are excluded at the 95% confidence level, with lower mass limit ranging between 740 and 1590 GeV. In the case of stable R -hadrons the lower mass limit at the 95% confidence level is 1570 GeV.

  3. Complexity of the Quantum Adiabatic Algorithm

    NASA Technical Reports Server (NTRS)

    Hen, Itay

    2013-01-01

    The Quantum Adiabatic Algorithm (QAA) has been proposed as a mechanism for efficiently solving optimization problems on a quantum computer. Since adiabatic computation is analog in nature and does not require the design and use of quantum gates, it can be thought of as a simpler and perhaps more profound method for performing quantum computations that might also be easier to implement experimentally. While these features have generated substantial research in QAA, to date there is still a lack of solid evidence that the algorithm can outperform classical optimization algorithms.

  4. On black hole spectroscopy via adiabatic invariance

    NASA Astrophysics Data System (ADS)

    Jiang, Qing-Quan; Han, Yan

    2012-12-01

    In this Letter, we obtain the black hole spectroscopy by combining the black hole property of adiabaticity and the oscillating velocity of the black hole horizon. This velocity is obtained in the tunneling framework. In particular, we declare, if requiring canonical invariance, the adiabatic invariant quantity should be of the covariant form Iadia = ∮pi dqi. Using it, the horizon area of a Schwarzschild black hole is quantized independently of the choice of coordinates, with an equally spaced spectroscopy always given by ΔA = 8 π lp2 in the Schwarzschild and Painlevé coordinates.

  5. Spontaneous emission in stimulated Raman adiabatic passage

    SciTech Connect

    Ivanov, P. A.; Vitanov, N. V.; Bergmann, K.

    2005-11-15

    This work explores the effect of spontaneous emission on the population transfer efficiency in stimulated Raman adiabatic passage (STIRAP). The approach uses adiabatic elimination of weakly coupled density matrix elements in the Liouville equation, from which a very accurate analytic approximation is derived. The loss of population transfer efficiency is found to decrease exponentially with the factor {omega}{sub 0}{sup 2}/{gamma}, where {gamma} is the spontaneous emission rate and {omega}{sub 0} is the peak Rabi frequency. The transfer efficiency increases with the pulse delay and reaches a steady value. For large pulse delay and large spontaneous emission rate STIRAP degenerates into optical pumping.

  6. Adiabatic cluster-state quantum computing

    SciTech Connect

    Bacon, Dave; Flammia, Steven T.

    2010-09-15

    Models of quantum computation (QC) are important because they change the physical requirements for achieving universal QC. For example, one-way QC requires the preparation of an entangled ''cluster'' state, followed by adaptive measurement on this state, a set of requirements which is different from the standard quantum-circuit model. Here we introduce a model based on one-way QC but without measurements (except for the final readout), instead using adiabatic deformation of a Hamiltonian whose initial ground state is the cluster state. Our results could help increase the feasibility of adiabatic schemes by using tools from one-way QC.

  7. Markovian quantum master equation beyond adiabatic regime.

    PubMed

    Yamaguchi, Makoto; Yuge, Tatsuro; Ogawa, Tetsuo

    2017-01-01

    By introducing a temporal change time scale τ_{A}(t) for the time-dependent system Hamiltonian, a general formulation of the Markovian quantum master equation is given to go well beyond the adiabatic regime. In appropriate situations, the framework is well justified even if τ_{A}(t) is faster than the decay time scale of the bath correlation function. An application to the dissipative Landau-Zener model demonstrates this general result. The findings are applicable to a wide range of fields, providing a basis for quantum control beyond the adiabatic regime.

  8. Markovian quantum master equation beyond adiabatic regime

    NASA Astrophysics Data System (ADS)

    Yamaguchi, Makoto; Yuge, Tatsuro; Ogawa, Tetsuo

    2017-01-01

    By introducing a temporal change time scale τA(t ) for the time-dependent system Hamiltonian, a general formulation of the Markovian quantum master equation is given to go well beyond the adiabatic regime. In appropriate situations, the framework is well justified even if τA(t ) is faster than the decay time scale of the bath correlation function. An application to the dissipative Landau-Zener model demonstrates this general result. The findings are applicable to a wide range of fields, providing a basis for quantum control beyond the adiabatic regime.

  9. Comparison of the Internal Energy Deposition of Venturi-Assisted Electrospray Ionization and a Venturi-Assisted Array of Micromachined UltraSonic Electrosprays (AMUSE)

    PubMed Central

    Hampton, Christina Y.; Silvestri, Catherine J.; Forbes, Thomas P.; Varady, Mark J.; Meacham, J. Mark; Fedorov, Andrei G.; Degertekin, F. Levent; Fernández, Facundo M.

    2008-01-01

    The internal energy deposition of a Venturi-assisted array of micromachined ultrasonic electrosprays (AMUSE), with and without the application of a DC charging potential, is compared with equivalent experiments for Venturi-assisted electrospray ionization (ESI) using the “survival yield” method on a series of para-substituted benzylpyridinium salts. Under conditions previously shown to provide maximum ion yields for standard compounds, the observed mean internal energies were nearly identical (1.93–2.01eV). Operation of AMUSE without nitrogen flow to sustain the air amplifier focusing effect generated energetically-colder ions with mean internal energies that were up to 39% lower than those for ESI. A balance between improved ion transfer, adequate desolvation and favorable ion energetics was achieved by selection of optimum operational ranges for the parameters that most strongly influence the ion population, namely the air amplifier gas flow rate and API capillary temperature. Examination of the energy landscapes obtained for combinations of these parameters showed that a low internal energy region (≤ 1.0 eV) was present at nitrogen flow rates between 2 – 4 L min−1 and capillary temperatures up to 250°C using ESI (9% of all parameter combinations tested). Using AMUSE, this region was present at nitrogen flow rates up to 2.5 L min−1 and all capillary temperatures (13% of combinations tested). The signal-to-noise ratio (S/N) of the intact p-methylbenzylpyridinium ion obtained from a 5 μM mixture of thermometer compounds using AMUSE at the extremes of the studied temperature range was at least 5 times higher than that of ESI demonstrating the potential of AMUSE ionization as a soft method for the characterization of labile species by mass spectrometry. PMID:18650100

  10. Comparison of the internal energy deposition of Venturi-assisted electrospray ionization and a Venturi-assisted array of micromachined ultrasonic electrosprays (AMUSE).

    PubMed

    Hampton, Christina Y; Silvestri, Catherine J; Forbes, Thomas P; Varady, Mark J; Meacham, J Mark; Fedorov, Andrei G; Degertekin, F Levent; Fernández, Facundo M

    2008-09-01

    The internal energy deposition of a Venturi-assisted array of micromachined ultrasonic electrosprays (AMUSE), with and without the application of a DC charging potential, is compared with equivalent experiments for Venturi-assisted electrospray ionization (ESI) using the "survival yield" method on a series of para-substituted benzylpyridinium salts. Under conditions previously shown to provide maximum ion yields for standard compounds, the observed mean internal energies were nearly identical (1.93-2.01 eV). Operation of AMUSE without nitrogen flow to sustain the air amplifier focusing effect generated energetically colder ions with mean internal energies that were up to 39% lower than those for ESI. A balance between improved ion transfer, adequate desolvation, and favorable ion energetics was achieved by selection of optimum operational ranges for the parameters that most strongly influence the ion population: the air amplifier gas flow rate and API capillary temperature. Examination of the energy landscapes obtained for combinations of these parameters showed that a low internal energy region (ionization as a soft method for the characterization of labile species by mass spectrometry.

  11. Ionization chamber

    DOEpatents

    Walenta, Albert H.

    1981-01-01

    An ionization chamber has separate drift and detection regions electrically isolated from each other by a fine wire grid. A relatively weak electric field can be maintained in the drift region when the grid and another electrode in the chamber are connected to a high voltage source. A much stronger electric field can be provided in the detection region by connecting wire electrodes therein to another high voltage source. The detection region can thus be operated in a proportional mode when a suitable gas is contained in the chamber. High resolution output pulse waveforms are provided across a resistor connected to the detection region anode, after ionizing radiation enters the drift region and ionize the gas.

  12. A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies.

    PubMed

    Esrafili, Mehdi D; Behzadi, Hadi

    2013-06-01

    A density functional theory study was carried out to predict the electrostatic potentials as well as average local ionization energies on both the outer and the inner surfaces of carbon, boron-nitride (BN), boron-phosphide (BP) and silicon-carbide (SiC) single-walled nanotubes. For each nanotube, the effect of tube radius on the surface potentials and calculated average local ionization energies was investigated. It is found that SiC and BN nanotubes have much stronger and more variable surface potentials than do carbon and BP nanotubes. For the SiC, BN and BP nanotubes, there are characteristic patterns of positive and negative sites on the outer lateral surfaces. On the other hand, a general feature of all of the systems studied is that stronger potentials are associated with regions of higher curvature. According to the evaluated surface electrostatic potentials, it is concluded that, for the narrowest tubes, the water solubility of BN tubes is slightly greater than that of SiC followed by carbon and BP nanotubes.

  13. Absolute dose measurements by means of a small cylindrical ionization chamber for very high dose per pulse high energy electron beams

    SciTech Connect

    Karaj, E.; Righi, S.; Di Martino, F.

    2007-03-15

    Very high dose per pulse (3-13 cGy/pulse) high energy electron beams are currently produced by special linear accelerators (linac) dedicated to Intra Operative Radiation Therapy (IORT). The electron beams produced by such linacs are collimated by special Perspex applicators of various size and cylindrically shaped. The biggest problems from the dosimetric point of view are caused by the high dose-per-pulse values and the use of inclined applicators. In this work measurements of absolute dose for the inclined applicators were done by using a small cylindrical ionization chamber, type CC01 (Wellhofer), a parallel plane ionization chamber type Markus (PTW 23343) and radiochromic films type EBT. We show a method which allows calculating the quality correction factors for CC01 chamber with an uncertainty of 1% and the absolute dose value for the inclined applicators using CC01 with an uncertainty of 3.1% for electron beams of energy of 6 and 7 MeV produced by the linac dedicated to IORT Novac7.

  14. Breakdown of the adiabatic Born-Oppenheimer approximation in graphene

    NASA Astrophysics Data System (ADS)

    Pisana, Simone; Lazzeri, Michele; Casiraghi, Cinzia; Novoselov, Kostya S.; Geim, A. K.; Ferrari, Andrea C.; Mauri, Francesco

    2007-03-01

    The adiabatic Born-Oppenheimer approximation (ABO) has been the standard ansatz to describe the interaction between electrons and nuclei since the early days of quantum mechanics. ABO assumes that the lighter electrons adjust adiabatically to the motion of the heavier nuclei, remaining at any time in their instantaneous ground state. ABO is well justified when the energy gap between ground and excited electronic states is larger than the energy scale of the nuclear motion. In metals, the gap is zero and phenomena beyond ABO (such as phonon-mediated superconductivity or phonon-induced renormalization of the electronic properties) occur. The use of ABO to describe lattice motion in metals is, therefore, questionable. In spite of this, ABO has proved effective for the accurate determination of chemical reactions, molecular dynamics and phonon frequencies in a wide range of metallic systems. Here, we show that ABO fails in graphene. Graphene, recently discovered in the free state, is a zero-bandgap semiconductor that becomes a metal if the Fermi energy is tuned applying a gate voltage, Vg. This induces a stiffening of the Raman G peak that cannot be described within ABO.

  15. Competition between delayed ionization and fragmentation of laser-excited Al{sub 4}{sup -}

    SciTech Connect

    Aviv, O.; Toker, Y.; Rappaport, M. L.; Heber, O.; Zajfman, D.; Strasser, D.; Schwalm, D.

    2011-02-15

    A systematic study of the competition between delayed electron and delayed atom emission from photoexcited Al{sub 4}{sup -} clusters was performed using a bent electrostatic ion beam trap, which allows for simultaneous measurement of both decay channels. The aluminum cluster anions, produced with high internal energy in a sputter source, are stored for 100 ms prior to their excitation by a short laser pulse. Delayed ionization and delayed fragmentation were observed for photon energies 1.55 eV energy and storage time. The results show the characteristic pattern expected for a statistical decay ofthe photoexcited Al{sub 4}{sup -} clusters; however, the ratio between fragmentation and ionization is found to increase with decreasing photon energy, even though the threshold energy for fragmentation is calculated to be {approx}0.5 eV higher than the adiabatic electron detachment energy. It is suggested that the tetramers, while cooling down in the trap, may be in long-lived excited configurations with lower effective fragmentation barriers; Al{sub 4}{sup -} clusters carrying high rotational angular momenta are discussed as possible candidates. Results obtained for other aluminum clusters Al{sub n}{sup -} (5{<=}n{<=}9) are also reported.

  16. IONIZATION CHAMBER

    DOEpatents

    Redman, W.C.; Shonka, F.R.

    1958-02-18

    This patent describes a novel ionization chamber which is well suited to measuring the radioactivity of the various portions of a wire as the wire is moved at a uniform speed, in order to produce the neutron flux traverse pattern of a reactor in which the wire was previously exposed to neutron radiation. The ionization chamber of the present invention is characterized by the construction wherein the wire is passed through a tubular, straight electrode and radiation shielding material is disposed along the wire except at an intermediate, narrow area where the second electrode of the chamber is located.

  17. Ionization, excitation, and electron transfer in MeV-energy collisions between light nuclei and C{sup 5+}(1s) ions studied with a Sturmian basis

    SciTech Connect

    Winter, Thomas G.

    2004-04-01

    Cross sections have been determined for direct excitation, ionization, and electron transfer in collisions between H, He, Li, and Be nuclei and C{sup 5+}(1s) target ions at nuclear energies 1-24 MeV/nucleon, extending earlier work [Phys. Rev. A 56, 2903 (1997)] to higher energies. Coupled Sturmian pseudostates of principal quantum number at least up to 30 have been included for each angular momentum s, p, d, and f centered on the C nucleus, as well as a 1s state centered on the projectile. Detailed basis-convergence studies have been carried out. Cross sections have been compared with the corresponding Born results, and scaling rules have also been examined.

  18. Selective excitation in a three-state system using a hybrid adiabatic-nonadiabatic interaction

    NASA Astrophysics Data System (ADS)

    Song, Yunheung; Lee, Han-gyeol; Jo, Hanlae; Ahn, Jaewook

    2016-08-01

    The chirped-pulse interaction in the adiabatic coupling regime induces cyclic permutations of the energy states of a three-level system in the V -type configuration, which process is known as the three-level chirped rapid adiabatic passage (RAP). Here we show that a spectral hole in a chirped pulse can turn on or off the level mixing at adiabatic crossing points of this process, reducing the system to an effective two-level system. The given hybrid adiabatic-nonadiabatic transition enables selective excitation of the three-level system, controlled by the laser intensity and spectral position of the hole, as well as the sign of the chirp parameter. Experiments performed with shaped femtosecond laser pulses and the three lowest energy levels (5 S1 /2 , 5 P1 /2 , and 5 P3 /2 ) of atomic rubidium (Rb) show good agreement with the theoretically analyzed dynamics. The result indicates that our method, when being combined with the ordinary chirped RAP, implements an adiabatic transition between the Raman-coupled excited states. Furthermore, our laser intensity-dependent control may have applications including selective excitations of atoms or ions arranged in space when being used in conjunction with laser beam profile programming.

  19. Adiabatic Compression in a Fire Syringe.

    ERIC Educational Resources Information Center

    Hayn, Carl H.; Baird, Scott C.

    1985-01-01

    Suggests using better materials in fire syringes to obtain more effective results during demonstrations which show the elevation in temperature upon a very rapid (adiabatic) compression of air. Also describes an experiment (using ignition temperatures) which introduces students to the use of thermocouples for high temperature measurements. (DH)

  20. Apparatus to Measure Adiabatic and Isothermal Processes.

    ERIC Educational Resources Information Center

    Lamb, D. W.; White, G. M.

    1996-01-01

    Describes a simple manual apparatus designed to serve as an effective demonstration of the differences between isothermal and adiabatic processes for the general or elementary physics student. Enables students to verify Boyle's law for slow processes and identify the departure from this law for rapid processes and can also be used to give a clear…

  1. Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism.

    PubMed

    Landau, Arie; Khistyaev, Kirill; Dolgikh, Stanislav; Krylov, Anna I

    2010-01-07

    The frozen natural orbital (FNO) approach, which has been successfully used in ground-state coupled-cluster calculations, is extended to open-shell ionized electronic states within equation-of-motion coupled-cluster (EOM-IP-CC) formalism. FNOs enable truncation of the virtual orbital space significantly reducing the computational cost with a negligible decline in accuracy. Implementation of the MP2-based FNO truncation scheme within EOM-IP-CC is presented and benchmarked using ionized states of beryllium, dihydrogen dimer, water, water dimer, nitrogen, and uracil dimer. The results show that the natural occupation threshold, i.e., percentage of the total natural occupation recovered in the truncated virtual orbital space, provides a more robust truncation criterion as compared to the fixed percentage of virtual orbitals retained. Employing 99%-99.5% natural occupation threshold, which results in the virtual space reduction by 70%-30%, yields errors below 1 kcal/mol. Moreover, the total energies exhibit linear dependence as a function of the percentage of the natural occupation retained allowing for extrapolation to the full virtual space values. The capabilities of the new method are demonstrated by the calculation of the 12 lowest vertical ionization energies (IEs) and the lowest adiabatic IE of guanine. In addition to IE calculations, we present the scans of potential energy surfaces (PESs) for ionized (H(2)O)(2) and (H(2))(2). The scans demonstrate that the FNO truncation does not introduce significant nonparallelity errors and accurately describes the PESs shapes and the corresponding energy differences, e.g., dissociation energies.

  2. Fixed-point adiabatic quantum search

    NASA Astrophysics Data System (ADS)

    Dalzell, Alexander M.; Yoder, Theodore J.; Chuang, Isaac L.

    2017-01-01

    Fixed-point quantum search algorithms succeed at finding one of M target items among N total items even when the run time of the algorithm is longer than necessary. While the famous Grover's algorithm can search quadratically faster than a classical computer, it lacks the fixed-point property—the fraction of target items must be known precisely to know when to terminate the algorithm. Recently, Yoder, Low, and Chuang [Phys. Rev. Lett. 113, 210501 (2014), 10.1103/PhysRevLett.113.210501] gave an optimal gate-model search algorithm with the fixed-point property. Previously, it had been discovered by Roland and Cerf [Phys. Rev. A 65, 042308 (2002), 10.1103/PhysRevA.65.042308] that an adiabatic quantum algorithm, operating by continuously varying a Hamiltonian, can reproduce the quadratic speedup of gate-model Grover search. We ask, can an adiabatic algorithm also reproduce the fixed-point property? We show that the answer depends on what interpolation schedule is used, so as in the gate model, there are both fixed-point and non-fixed-point versions of adiabatic search, only some of which attain the quadratic quantum speedup. Guided by geometric intuition on the Bloch sphere, we rigorously justify our claims with an explicit upper bound on the error in the adiabatic approximation. We also show that the fixed-point adiabatic search algorithm can be simulated in the gate model with neither loss of the quadratic Grover speedup nor of the fixed-point property. Finally, we discuss natural uses of fixed-point algorithms such as preparation of a relatively prime state and oblivious amplitude amplification.

  3. Adiabatic burst evaporation from bicontinuous nanoporous membranes.

    PubMed

    Ichilmann, Sachar; Rücker, Kerstin; Haase, Markus; Enke, Dirk; Steinhart, Martin; Xue, Longjian

    2015-05-28

    Evaporation of volatile liquids from nanoporous media with bicontinuous morphology and pore diameters of a few 10 nm is an ubiquitous process. For example, such drying processes occur during syntheses of nanoporous materials by sol-gel chemistry or by spinodal decomposition in the presence of solvents as well as during solution impregnation of nanoporous hosts with functional guests. It is commonly assumed that drying is endothermic and driven by non-equilibrium partial pressures of the evaporating species in the gas phase. We show that nearly half of the liquid evaporates in an adiabatic mode involving burst-like liquid-to-gas conversions. During single adiabatic burst evaporation events liquid volumes of up to 10(7) μm(3) are converted to gas. The adiabatic liquid-to-gas conversions occur if air invasion fronts get unstable because of the built-up of high capillary pressures. Adiabatic evaporation bursts propagate avalanche-like through the nanopore systems until the air invasion fronts have reached new stable configurations. Adiabatic cavitation bursts thus compete with Haines jumps involving air invasion front relaxation by local liquid flow without enhanced mass transport out of the nanoporous medium and prevail if the mean pore diameter is in the range of a few 10 nm. The results reported here may help optimize membrane preparation via solvent-based approaches, solution-loading of nanopore systems with guest materials as well as routine use of nanoporous membranes with bicontinuous morphology and may contribute to better understanding of adsorption/desorption processes in nanoporous media.

  4. Adiabatic circuits: converter for static CMOS signals

    NASA Astrophysics Data System (ADS)

    Fischer, J.; Amirante, E.; Bargagli-Stoffi, A.; Schmitt-Landsiedel, D.

    2003-05-01

    Ultra low power applications can take great advantages from adiabatic circuitry. In this technique a multiphase system is used which consists ideally of trapezoidal voltage signals. The input signals to be processed will often come from a function block realized in static CMOS. The static rectangular signals must be converted for the oscillating multiphase system of the adiabatic circuitry. This work shows how to convert the input signals to the proposed pulse form which is synchronized to the appropriate supply voltage. By means of adder structures designed for a 0.13µm technology in a 4-phase system there will be demonstrated, which additional circuits are necessary for the conversion. It must be taken into account whether the data arrive in parallel or serial form. Parallel data are all in one phase and therefore it is advantageous to use an adder structure with a proper input stage, e.g. a Carry Lookahead Adder (CLA). With a serial input stage it is possible to read and to process four signals during one cycle due to the adiabatic 4-phase system. Therefore input signals with a frequency four times higher than the adiabatic clock frequency can be used. This reduces the disadvantage of the slow clock period typical for adiabatic circuits. By means of an 8 bit Ripple Carry Adder (8 bit RCA) the serial reading will be introduced. If the word width is larger than 4 bits the word can be divided in 4 bit words which are processed in parallel. This is the most efficient way to minimize the number of input lines and pads. At the same time a high throughput is achieved.

  5. Electronic, structural and vibrational induced effects upon ionization of 2-quinolinone

    NASA Astrophysics Data System (ADS)

    Bellili, A.; Pan, Y.; Al Mogren, M. M.; Lau, K. C.; Hochlaf, M.

    2016-07-01

    Using first principle methodologies, we characterize the lowest electronic states of 2-quinolinone+ cation. The ground state of this ion is of X˜2A″ nature. We deduce the adiabatic ionization energy of 2-quinolinone to be equal 8.249 eV using the explicitly correlated coupled cluster level and where zero point vibrational energy, core-valence and scalar relativistic effects are taken into account. We examine also the ionization induced structural changes and vibrational shifts and analyze the electron density differences between the neutral and ionic species. These data show that the formation of 2-quinolinone+X˜2A″ from 2-quinolinone affects strongly the HNCO group, whereas the carbon skeletal is perturbed when the upper electronic cationic states are populated. The comparison to 2-pyridone allows the elucidation of the effect of benzene ring fused with this heterocyclic ring. Since quinolones and pyridones are both model systems of DNA bases, these findings might help in understanding the charge redistribution in these biological entities upon ionization.

  6. Resonant two-photon ionization and mass-analyzed threshold ionization spectroscopy of the selected rotamers of m-methoxyaniline and o-methoxyaniline

    NASA Astrophysics Data System (ADS)

    Lin, Jung Lee; Huang, Chen-Jso; Lin, Cheng-Huang; Tzeng, Wen Bih

    2007-07-01

    We report the resonant two-photon ionization and mass-analyzed threshold ionization (MATI) spectra of m-methoxyaniline and o-methoxyaniline. The vibronic features of m-methoxyaniline are built on 34308 ± 2 and 34495 ± 2 cm -1 corresponding to the origins of the S 1 ← S 0 electronic transition ( E1's) of the cis and trans rotamers. Analysis of the MATI spectra gives the adiabatic ionization energies (IEs) of 59983 ± 5 and 60879 ± 5 cm -1 for these two species. o-Methoxyaniline is found to have only one stable structure whose E1 and IE are 33875 ± 2 and 58678 ± 5 cm -1, respectively. Most of the active vibrations of m- and o-methoxyaniline in the electronically excited S 1 and cationic ground D 0 states result from the in-plane ring vibrations. Comparing these data with those of p-methoxyaniline allows us to learn about the vicinal substitution effects resulting from the relative locations of the NH 2 and OCH 3 substituents.

  7. SU-D-19A-01: Can Farmer-Type Ionization Chambers Be Used to Improve the Accuracy of Low-Energy Electron Beam Reference Dosimetry?

    SciTech Connect

    Muir, B R; McEwen, M R

    2014-06-01

    Purpose: To investigate the use of cylindrical Farmer-type ionization chambers to improve the accuracy of low-energy electron beam calibration. Historically, these chamber types have not been used in beams with incident energies less than 10 MeV (R{sub 5} {sub 0} < 4.3 cm) because early investigations suggested large (up to 5 %) fluence perturbation factors in these beams, implying that a significant component of uncertainty would be introduced if used for calibration. More recently, the assumptions used to determine perturbation corrections for cylindrical chambers have been questioned. Methods: Measurements are made with cylindrical chambers in Elekta Precise 4, 8 and 18 MeV electron beams. Several chamber types are investigated that employ graphite walls and aluminum electrodes with very similar specifications (NE2571, NE2505/3, FC65-G). Depth-ionization scans are measured in water in the 8 and 18 MeV beams. To reduce uncertainty from chamber positioning, measurements in the 4 MeV beam are made at the reference depth in Virtual Water™. The variability of perturbation factors is quantified by comparing normalized response of various chambers. Results: Normalized ion chamber response varies by less than 0.7 % for similar chambers at average electron energies corresponding to that at the reference depth from 4 or 6 MeV beams. Similarly, normalized measurements made with similar chambers at the reference depth in the 4 MeV beam vary by less than 0.4 %. Absorbed dose calibration coefficients derived from these results are stable within 0.1 % on average over a period of 6 years. Conclusion: These results indicate that the uncertainty associated with differences in fluence perturbations for cylindrical chambers with similar specifications is only 0.2 %. The excellent long-term stability of these chambers in both photon and electron beams suggests that these chambers might offer the best performance for all reference dosimetry applications.

  8. Bimolecular recombination reactions: K-adiabatic and K-active forms of the bimolecular master equations and analytic solutions.

    PubMed

    Ghaderi, Nima

    2016-03-28

    Expressions for a K-adiabatic master equation for a bimolecular recombination rate constant krec are derived for a bimolecular reaction forming a complex with a single well or complexes with multiple well, where K is the component of the total angular momentum along the axis of least moment of inertia of the recombination product. The K-active master equation is also considered. The exact analytic solutions, i.e., the K-adiabatic and K-active steady-state population distribution function of reactive complexes, g(EJK) and g(EJ), respectively, are derived for the K-adiabatic and K-active master equation cases using properties of inhomogeneous integral equations (Fredholm type). The solutions accommodate arbitrary intermolecular energy transfer models, e.g., the single exponential, double exponential, Gaussian, step-ladder, and near-singularity models. At the high pressure limit, the krec for both the K-adiabatic and K-active master equations reduce, respectively, to the K-adiabatic and K-active bimolecular Rice-Ramsperger-Kassel-Marcus theory (high pressure limit expressions). Ozone and its formation from O + O2 are known to exhibit an adiabatic K. The ratio of the K-adiabatic to the K-active recombination rate constants for ozone formation at the high pressure limit is calculated to be ∼0.9 at 300 K. Results on the temperature and pressure dependence of the recombination rate constants and populations of O3 will be presented elsewhere.

  9. Construction of the adiabatic connection

    NASA Astrophysics Data System (ADS)

    Ernzerhof, Matthias

    1996-12-01

    Two models for the change in the λ-dependent exchange-correlation energy upon atomization ΔExc, λ = Exc λatoms - Exc λmolecule are proposed, where E xc,λ = <ψ λ| V̂ee|λ λ> - ʃ d3r d3r' p(r)p(r')/2|r - r'| . The wavefunction ψλ yields the ground-state density ϱ adn mininizes T̂ + λ V̂ee. These models ( ΔExc,λmodel) make use of the exact Ex and generalized gradient approximations (GGAs) to Exc. The construction of the simplest model is verified by calculating the exact d ΔExc, λ/d λ| λ=0 from density functional pertubation theory and comparing it to d ΔExc, λmodel/d λ| λ=0 . For systems with strong static correlations, explicit inclusion of d ΔExc, λ/d λ| λ=0 further improves the approximation to ΔExc, λ. Atomization energies calculated from ΔExc, λmodel show a significant improvement over GGA.

  10. Adiabatic limit in Abelian Higgs model with application to Seiberg-Witten equations

    NASA Astrophysics Data System (ADS)

    Sergeev, A.

    2017-03-01

    In this paper we deal with the (2 + 1)-dimensional Higgs model governed by the Ginzburg-Landau Lagrangian. The static solutions of this model, called otherwise vortices, are described by the theorem of Taubes. This theorem gives, in particular, an explicit description of the moduli space of vortices (with respect to gauge transforms). However, much less is known about the moduli space of dynamical solutions. A description of slowly moving solutions may be given in terms of the adiabatic limit. In this limit the dynamical Ginzburg-Landau equations reduce to the adiabatic equation coinciding with the Euler equation for geodesics on the moduli space of vortices with respect to the Riemannian metric (called T-metric) determined by the kinetic energy of the model. A similar adiabatic limit procedure can be used to describe approximately solutions of the Seiberg-Witten equations on 4-dimensional symplectic manifolds. In this case the geodesics of T-metric are replaced by the pseudoholomorphic curves while the solutions of Seiberg-Witten equations reduce to the families of vortices defined in the normal planes to the limiting pseudoholomorphic curve. Such families should satisfy a nonlinear ∂-equation which can be considered as a complex analogue of the adiabatic equation. Respectively, the arising pseudoholomorphic curves may be considered as complex analogues of adiabatic geodesics in (2 + 1)-dimensional case. In this sense the Seiberg-Witten model may be treated as a (2 + 1)-dimensional analogue of the (2 + 1)-dimensional Abelian Higgs model2.

  11. Designing Adiabatic Radio Frequency Pulses Using the Shinnar–Le Roux Algorithm

    PubMed Central

    Balchandani, Priti; Pauly, John; Spielman, Daniel

    2010-01-01

    Adiabatic pulses are a special class of radio frequency (RF) pulses that may be used to achieve uniform flip angles in the presence of a nonuniform B1 field. In this work, we present a new, systematic method for designing high-bandwidth (BW), low-peak-amplitude adiabatic RF pulses that utilizes the Shinnar–Le Roux (SLR) algorithm for pulse design. Currently, the SLR algorithm is extensively employed to design nonadiabatic pulses for use in magnetic resonance imaging and spectroscopy. We have adapted the SLR algorithm to create RF pulses that also satisfy the adiabatic condition. By overlaying sufficient quadratic phase across the spectral profile before the inverse SLR transform, we generate RF pulses that exhibit the required spectral characteristics and adiabatic behavior. Application of quadratic phase also distributes the RF energy more uniformly, making it possible to obtain the same spectral BW with lower RF peak amplitude. The method enables the pulse designer to specify spectral profile parameters and the degree of quadratic phase before pulse generation. Simulations and phantom experiments demonstrate that RF pulses designed using this new method behave adiabatically. PMID:20806378

  12. Adiabatic many-body state preparation and information transfer in quantum dot arrays

    NASA Astrophysics Data System (ADS)

    Farooq, Umer; Bayat, Abolfazl; Mancini, Stefano; Bose, Sougato

    2015-04-01

    Quantum simulation of many-body systems are one of the most interesting tasks of quantum technology. Among them is the preparation of a many-body system in its ground state when the vanishing energy gap makes the cooling mechanisms ineffective. Adiabatic theorem, as an alternative to cooling, can be exploited for driving the many-body system to its ground state. In this paper, we study two most common disorders in quantum dot arrays, namely exchange coupling fluctuations and hyperfine interaction, in adiabatic preparation of ground state in such systems. We show that the adiabatic ground-state preparation is highly robust against those disorder effects making it a good analog simulator. Moreover, we also study the adiabatic quantum information transfer, using singlet-triplet states, across a spin chain. In contrast to ground-state preparation the transfer mechanism is highly affected by disorder and in particular, the hyperfine interaction is very destructive for the performance. This suggests that for communication tasks across such arrays adiabatic evolution is not as effective and quantum quenches could be preferable.

  13. [Cytogenetic damage to the corneal epithelium of mice due to the in vivo exposure to ionizing radiation with different levels of linear energy transfer].

    PubMed

    Vorozhtsova, S V; Bulynina, T M; Molokanov, A G; Ivanov, A A

    2015-01-01

    Damages to corneal epithelium cells were studied in mice irradiated by protons with the energies of 10, 25, 50 and 645 MeV, 60Co γ-quanta and accelerated ions of boron, carbon and neon with the energies of 7.5; 2.5 and 6.0 MeV/nucleon, respectively. X-rays (180 keV) were used as a standard radiation. Animals were exposed to a single dose in the range from 25 to 760 cGy. The mitotic index and aberrant mitoses were counted in corneal preparations in 24 hrs after irradiation. No matter the type of radiation, the mitotic index had an inverse dose dependence, i.e. the higher the dose, the lower the mitotic index. Exposure to all types of radiation resulted in a sharp increase in the number of chromosomal aberrations in the corneal epithelium; frequency of aberrations was a function of dose and type of radiation. The number of chromosomal aberrations displayed a peculiar direct dose dependence irrespective of type of radiation; however, heavy ions of carbon and boron are the most damaging to the cytogenetic apparatus of epithelial cells. Protons at the Bragg peak and ensuing fall, and of 50 MeV also contribute to the production of chromosomal aberrations as compared with sparsely ionizing gamma- and X-rays and high-energy protons with low linear energy transfer. Coefficients of relative biological effectiveness were calculated based on the mitotic index and evidence of aberrant mitosis.

  14. Collisional and Radiative Processes in Adiabatic Deceleration, Deflection, and Off-Axis Trapping of a Rydberg Atom Beam

    SciTech Connect

    Seiler, Ch.; Hogan, S. D.; Schmutz, H.; Agner, J. A.; Merkt, F.

    2011-02-18

    A supersonic beam of Rydberg hydrogen atoms has been adiabatically deflected by 90 deg., decelerated to zero velocity in less than 25 {mu}s, and loaded into an electric trap. The deflection has allowed the suppression of collisions with atoms in the trailing part of the gas pulse. The processes leading to trap losses, i.e., fluorescence to the ground state, and transitions and ionization induced by blackbody radiation have been monitored over several milliseconds and quantitatively analyzed.

  15. Determination of caloric values of agricultural crops and crop waste by Adiabatic Bomb Calorimetry

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Calorific values of agricultural crops and their waste were measured by adiabatic bomb calorimetry. Sustainable farming techniques require that all potential sources of revenue be utilized. A wide variety of biomass is beginning to be used as alternative fuels all over the world. The energy potentia...

  16. Non-adiabatic effect in quantum pumping for a spin-boson system

    NASA Astrophysics Data System (ADS)

    Watanabe, Kota L.; Hayakawa, Hisao

    2014-11-01

    We clarify the role of non-adiabatic effects in quantum pumping for a spin-boson system. When we sinusoidally control the temperatures of two reservoirs with π /2 phase difference, we find that the pumping current strongly depends on the initial condition, and thus, the current deviates from that predicted by the adiabatic treatment. We also analytically obtain the contribution of non-adiabatic effects in the pumping current proportional to Ω ^3, where Ω is the angular frequency of the temperature control. The validity of the analytic expression is verified by our numerical calculation. Moreover, we extend the steady heat fluctuation theorem to the case for slowly modulated temperatures and large transferred energies.

  17. Bending light via adiabatic optical transition in longitudinally modulated photonic lattices.

    PubMed

    Han, Bin; Xu, Lei; Dou, Yiling; Xu, Jingjun; Zhang, Guoquan

    2015-10-29

    Bending light in a controllable way is desired in various applications such as beam steering, navigating and cloaking. Different from the conventional way to bend light by refractive index gradient, transformation optics or special beams through wavefront design such as Airy beams and surface plasmons, we proposed a mechanism to bend light via resonant adiabatic optical transition between Floquet-Bloch (FB) modes from different FB bands in longitudinally modulated photonic lattices. The band structure of longitudinally modulated photonic lattices was calculated by employing the concept of quasi-energy based on the Floquet-Bloch theory, showing the existence of band discontinuities at specific resonant points which cannot be revealed by the coupled-mode theory. Interestingly, different FB bands can be seamlessly connected at these resonant points in longitudinally modulated photonic lattices driven by adiabatically varying the longitudinal modulation period along the propagation direction, which stimulates the adiabatic FB mode transition between different FB bands.

  18. Temperature-Driven and Electrochemical-Potential-Driven Adiabatic Pumping via a Quantum Dot

    NASA Astrophysics Data System (ADS)

    Hasegawa, Masahiro; Kato, Takeo

    2017-02-01

    We investigate adiabatic pumping via a single level quantum dot induced by periodic modulation of thermodynamic variables of reservoirs, i.e., temperatures and electrochemical potentials. We consider the impurity Anderson model and derive analytical formulas for coherent adiabatic charge pumping applicable to the strong dot-reservoir coupling within the first-order perturbation with respect to Coulomb interaction. We show that charge pumping is induced by rectification effect due to delayed response of the quantum dot to time-dependent reservoir parameters. The presence of interaction is necessary because this delayed response rectifies charge current via Coulomb interaction. For temperature-driven charge pumping, one-way pumping is realized regardless of reservoir temperatures when an energy level of the quantum dot locates near the Fermi level. We clarify that this new feature of adiabatic pumping is caused by level broadening effect of the quantum dot due to strong dot-reservoir coupling.

  19. Charge exchange transition probability for collisions between unlike ions and atoms within the adiabatic approximation

    NASA Technical Reports Server (NTRS)

    Xu, Y. J.; Khandelwal, G. S.; Wilson, John W.

    1989-01-01

    A simple formula for the transition probability for electron exchange between unlike ions and atoms is established within the adiabatic approximation by employing the Linear Combination of Atomic Orbitals (LCAO) method. The formula also involves an adiabatic parameter, introduced by Massey, and thus the difficulties arising from the internal energy defect and the adiabatic approximation are avoided. Specific reactions Li(+++) + H to Li(++) + H(+) and Be(4+) + H to Be(3+) + H(+) are considered as examples. The calculated capture cross section results of the present work are compared with the experimental data and with the calculation of other authors over the velocity range of 10(7) cm/sec to 10(8) cm/sec.

  20. Bending light via adiabatic optical transition in longitudinally modulated photonic lattices

    PubMed Central

    Han, Bin; Xu, Lei; Dou, Yiling; Xu, Jingjun; Zhang, Guoquan

    2015-01-01

    Bending light in a controllable way is desired in various applications such as beam steering, navigating and cloaking. Different from the conventional way to bend light by refractive index gradient, transformation optics or special beams through wavefront design such as Airy beams and surface plasmons, we proposed a mechanism to bend light via resonant adiabatic optical transition between Floquet-Bloch (FB) modes from different FB bands in longitudinally modulated photonic lattices. The band structure of longitudinally modulated photonic lattices was calculated by employing the concept of quasi-energy based on the Floquet-Bloch theory, showing the existence of band discontinuities at specific resonant points which cannot be revealed by the coupled-mode theory. Interestingly, different FB bands can be seamlessly connected at these resonant points in longitudinally modulated photonic lattices driven by adiabatically varying the longitudinal modulation period along the propagation direction, which stimulates the adiabatic FB mode transition between different FB bands. PMID:26511890

  1. Quantum-Classical Correspondence of Shortcuts to Adiabaticity

    NASA Astrophysics Data System (ADS)

    Okuyama, Manaka; Takahashi, Kazutaka

    2017-04-01

    We formulate the theory of shortcuts to adiabaticity in classical mechanics. For a reference Hamiltonian, the counterdiabatic term is constructed from the dispersionless Korteweg-de Vries (KdV) hierarchy. Then the adiabatic theorem holds exactly for an arbitrary choice of time-dependent parameters. We use the Hamilton-Jacobi theory to define the generalized action. The action is independent of the history of the parameters and is directly related to the adiabatic invariant. The dispersionless KdV hierarchy is obtained from the classical limit of the KdV hierarchy for the quantum shortcuts to adiabaticity. This correspondence suggests some relation between the quantum and classical adiabatic theorems.

  2. Energy deficit of pulsed-laser field-ionized and field-emitted ions from non-metallic nano-tips

    SciTech Connect

    Arnoldi, L.; Silaeva, E. P.; Gaillard, A.; Vurpillot, F.; Blum, I.; Rigutti, L.; Deconihout, B.; Vella, A.

    2014-05-28

    The energy deficit of pulsed-laser field-evaporated ions and field-ionized atoms of an inert gas from the surface of a non-metallic nano-metric tip is reported as a function of the laser intensity, ion current, and temperature. A new model is proposed to explain these results, taking into account the resistive properties of non-metallic nano-tips. A good agreement between the theoretical predictions and the experimental results is obtained for all parameters investigated experimentally. This model is also used to discuss the evaporation behavior of oxides analyzed in laser-assisted atom probe tomography. New insight into the contribution of the electrostatic field and the laser illumination on the evaporation process of non-metallic materials is given.

  3. Fast analysis of high-energy compounds and agricultural chemicals in water with desorption electrospray ionization mass spectrometry.

    PubMed

    Mulligan, Christopher C; MacMillan, Denise K; Noll, Robert J; Cooks, R Graham

    2007-01-01

    Novel sampling and detection methods using desorption electrospray ionization (DESI) are examined in the detection of explosives (RDX, TNT, HMX, and TNB) and agricultural chemicals (atrazine, alachlor and acetochlor) from aqueous matrices and authentic contaminated groundwater samples. DESI allows analysis of solid and liquid compounds directly from surfaces of interest with little or no sample preparation. Significant savings in analysis time and sample preparation are realized. The methods investigated here include (i) immediate analysis of filter paper wetted with contaminated water samples without further sample preparation, (ii) rapid liquid-liquid extraction (LLE), and (iii) analyte extraction from contaminated groundwater samples on-site using solid-phase extraction (SPE) membranes, followed by direct DESI analysis of the membrane. The wetted filter paper experiment demonstrates the maximum sample throughput for DESI analysis of aqueous matrices but has inadequate sensitivity for some of these analytes. Both the LLE and the SPE methods have adequate sensitivity. The resulting SPE membranes and/or small volume solvent extracts produced in these experiments are readily transported to off-site facilities for direct analysis by DESI. This realizes a significant reduction in the costs of sample shipping compared with those for typical liter-sized samples of groundwater. Total analysis times for these preliminary DESI analyses are comparable with or shorter than those for GC/MS and limits of detection approach environmental action levels for these compounds while maintaining a modest relative standard deviation. Tandem mass spectrometric data is used to provide additional specificity as needed.

  4. New Insights into the Mechanism Underlying the Synergistic Action of Ionizing Radiation With Platinum Chemotherapeutic Drugs: The Role of Low-Energy Electrons

    SciTech Connect

    Rezaee, Mohammad Hunting, Darel John; Sanche, Léon

    2013-11-15

    Purpose: To investigate the efficiencies of platinum chemotherapeutic drugs (Pt-drugs) in the sensitization of DNA to the direct effects of ionizing radiation and to determine the role of low-energy electrons (LEEs) in this process. Methods and Materials: Complexes of supercoiled plasmid DNA covalently bound to either cisplatin, carboplatin, or oxaliplatin were prepared in different molar ratios. Solid films of DNA and DNA modified by Pt-drugs were irradiated with either 10-KeV or 10-eV electrons. Damages to DNA were quantified by gel electrophoresis, and the yields for damage formation were obtained from exposure–response curves. Results: The presence of an average of 2 Pt-drug–DNA adducts (Pt-adducts) in 3199-bp plasmid DNA increases the probability of a double-strand break by factors of 3.1, 2.5, and 2.4 for carboplatin, cisplatin, and oxaliplatin, respectively. Electrons with energies of 10 eV and 10 KeV interact with Pt-adducts to preferentially enhance the formation of cluster lesions. The maximum increase in radiosensitivity per Pt-adduct is found at ratios up to 3.1 × 10{sup −4} Pt-adducts per nucleotide, which is equivalent to an average of 2 adducts per plasmid. Carboplatin and oxaliplatin show higher efficiencies than cisplatin in the radiosensitization of DNA. Because carboplatin and cisplatin give rise to identical reactive species that attach to DNA, carboplatin must be considered as a better radiosensitizer for equal numbers of Pt-adducts. Conclusion: Platinum chemotherapeutic drugs preferentially enhance the formation of cluster damage to DNA induced by the direct effect of ionizing radiation, and LEEs are the main species responsible for such an enhancement via the formation of electron resonances.

  5. New Insights into the Mechanism Underlying the Synergistic Action of Ionizing Radiation with Platinum Chemotherapeutic Drugs: The Role of Low-Energy Electrons

    PubMed Central

    Rezaee, Mohammad; Hunting, Darel John; Sanche, Léon

    2013-01-01

    Purpose To investigate the efficiencies of platinum chemotherapeutic drugs (Pt-drugs) in the sensitization of DNA to the direct effects of ionizing radiation and to determine the role of low-energy electrons (LEEs) in this process. Methods and Materials Complexes of supercoiled plasmid DNA covalently bound to either cisplatin, carboplatin or oxaliplatin were prepared in different molar ratios. Solid films of DNA and DNA modified by Pt-drugs were irradiated with either 10-KeV or 10-eV electrons. DNA damages were quantified by gel electrophoresis, and the yields for damage formation were obtained from exposure-response curves. Results The presence of an average of two Pt-adducts in 3199-bp plasmid DNA increases the probability of a double-strand break by factors of 3.1, 2.5 and 2.4 for carboplatin, cisplatin and oxaliplatin, respectively. Electrons with energies of 10-eV and 10-KeV interact with Pt-adducts to preferentially enhance the formation of cluster lesions. The maximum increase in radiosensitivity per Pt-adduct is found at ratios up to 3.1 × 10−4 Pt-adducts per nucleotide which is equivalent to an average of two adducts per plasmid. Carboplatin and oxaliplatin show higher efficiencies than cisplatin in the radiosensitization of DNA. Since carboplatin and cisplatin give rise to identical reactive species which attach to DNA, carboplatin must be considered as a better radiosensitizers for equal number of Pt-adducts. Conclusion Pt-drugs preferentially enhance the formation of cluster damage to DNA induced by the direct effect of ionizing radiation and LEEs are the main species responsible for such an enhancement via the formation of electron resonances. PMID:23910707

  6. Adiabatic Quantum Simulation of Quantum Chemistry

    NASA Astrophysics Data System (ADS)

    Babbush, Ryan; Love, Peter J.; Aspuru-Guzik, Alán

    2014-10-01

    We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions.

  7. Ramsey numbers and adiabatic quantum computing.

    PubMed

    Gaitan, Frank; Clark, Lane

    2012-01-06

    The graph-theoretic Ramsey numbers are notoriously difficult to calculate. In fact, for the two-color Ramsey numbers R(m,n) with m, n≥3, only nine are currently known. We present a quantum algorithm for the computation of the Ramsey numbers R(m,n). We show how the computation of R(m,n) can be mapped to a combinatorial optimization problem whose solution can be found using adiabatic quantum evolution. We numerically simulate this adiabatic quantum algorithm and show that it correctly determines the Ramsey numbers R(3,3) and R(2,s) for 5≤s≤7. We then discuss the algorithm's experimental implementation, and close by showing that Ramsey number computation belongs to the quantum complexity class quantum Merlin Arthur.

  8. Shortcuts to adiabaticity from linear response theory

    SciTech Connect

    Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian

    2015-10-23

    A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts to adiabaticity for specific and very short driving times.

  9. Shortcuts to adiabaticity from linear response theory

    DOE PAGES

    Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian

    2015-10-23

    A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts tomore » adiabaticity for specific and very short driving times.« less

  10. Adiabatic state preparation study of methylene

    SciTech Connect

    Veis, Libor Pittner, Jiří

    2014-06-07

    Quantum computers attract much attention as they promise to outperform their classical counterparts in solving certain type of problems. One of them with practical applications in quantum chemistry is simulation of complex quantum systems. An essential ingredient of efficient quantum simulation algorithms are initial guesses of the exact wave functions with high enough fidelity. As was proposed in Aspuru-Guzik et al. [Science 309, 1704 (2005)], the exact ground states can in principle be prepared by the adiabatic state preparation method. Here, we apply this approach to preparation of the lowest lying multireference singlet electronic state of methylene and numerically investigate preparation of this state at different molecular geometries. We then propose modifications that lead to speeding up the preparation process. Finally, we decompose the minimal adiabatic state preparation employing the direct mapping in terms of two-qubit interactions.

  11. Adiabatic invariance with first integrals of motion.

    PubMed

    Adib, Artur B

    2002-10-01

    The construction of a microthermodynamic formalism for isolated systems based on the concept of adiabatic invariance is an old but seldom appreciated effort in the literature, dating back at least to P. Hertz [Ann. Phys. (Leipzig) 33, 225 (1910)]. An apparently independent extension of such formalism for systems bearing additional first integrals of motion was recently proposed by Hans H. Rugh [Phys. Rev. E 64, 055101 (2001)], establishing the concept of adiabatic invariance even in such singular cases. After some remarks in connection with the formalism pioneered by Hertz, it will be suggested that such an extension can incidentally explain the success of a dynamical method for computing the entropy of classical interacting fluids, at least in some potential applications where the presence of additional first integrals cannot be ignored.

  12. Trapped Ion Quantum Computation by Adiabatic Passage

    SciTech Connect

    Feng Xuni; Wu Chunfeng; Lai, C. H.; Oh, C. H.

    2008-11-07

    We propose a new universal quantum computation scheme for trapped ions in thermal motion via the technique of adiabatic passage, which incorporates the advantages of both the adiabatic passage and the model of trapped ions in thermal motion. Our scheme is immune from the decoherence due to spontaneous emission from excited states as the system in our scheme evolves along a dark state. In our scheme the vibrational degrees of freedom are not required to be cooled to their ground states because they are only virtually excited. It is shown that the fidelity of the resultant gate operation is still high even when the magnitude of the effective Rabi frequency moderately deviates from the desired value.

  13. Adiabatic quantum simulation of quantum chemistry.

    PubMed

    Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

    2014-10-13

    We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions.

  14. Multiphoton adiabatic passage for atom optics applications

    SciTech Connect

    Demeter, Gabor; Djotyan, Gagik P.

    2009-04-15

    We study the force exerted on two-level atoms by short, counterpropagating laser pulses. When the counterpropagating pulses overlap each other partially, multiphoton adiabatic processes are possible in several configurations, which amplify the force exerted on the atoms. We investigate the practical usefulness of such multiphoton adiabatic transitions for the manipulation of the atoms' mechanical state. In particular, we compare the efficiency of a pair of constant frequency, oppositely detuned laser pulses and that of a pair of frequency-chirped pulses. We also consider the case of prolonged exposure to a sequence of laser pulses for a duration that is comparable to or much larger than the spontaneous lifetime of the atoms. We use numerical methods to calculate the reduction of the force and the heating of the atomic ensemble when spontaneous emission cannot be neglected during the interaction. In addition, we derive simple approximate formulas for the force and the heating, and compare them to the numerical results.

  15. Adiabatic Quantum Simulation of Quantum Chemistry

    PubMed Central

    Babbush, Ryan; Love, Peter J.; Aspuru-Guzik, Alán

    2014-01-01

    We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions. PMID:25308187

  16. Novel latch for adiabatic quantum-flux-parametron logic

    SciTech Connect

    Takeuchi, Naoki Yamanashi, Yuki; Yoshikawa, Nobuyuki; Ortlepp, Thomas

    2014-03-14

    We herein propose the quantum-flux-latch (QFL) as a novel latch for adiabatic quantum-flux-parametron (AQFP) logic. A QFL is very compact and compatible with AQFP logic gates and can be read out in one clock cycle. Simulation results revealed that the QFL operates at 5 GHz with wide parameter margins of more than ±22%. The calculated energy dissipation was only ∼0.1 aJ/bit, which yields a small energy delay product of 20 aJ·ps. We also designed shift registers using QFLs to demonstrate more complex circuits with QFLs. Finally, we experimentally demonstrated correct operations of the QFL and a 1-bit shift register (a D flip-flop)

  17. Crossover from adiabatic to antiadiabatic quantum pumping with dissipation.

    PubMed

    Pellegrini, Franco; Negri, C; Pistolesi, F; Manini, Nicola; Santoro, Giuseppe E; Tosatti, Erio

    2011-08-05

    Quantum pumping, in its different forms, is attracting attention from different fields, from fundamental quantum mechanics, to nanotechnology, to superconductivity. We investigate the crossover of quantum pumping from the adiabatic to the antiadiabatic regime in the presence of dissipation, and find general and explicit analytical expressions for the pumped current in a minimal model describing a system with the topology of a ring forced by a periodic modulation of frequency ω. The solution allows following in a transparent way the evolution of pumped dc current from much smaller to much larger ω values than the other relevant energy scale, the energy splitting introduced by the modulation. We find and characterize a temperature-dependent optimal value of the frequency for which the pumped current is maximal.

  18. Gridded electron reversal ionizer

    NASA Technical Reports Server (NTRS)

    Chutjian, Ara (Inventor)

    1993-01-01

    A gridded electron reversal ionizer forms a three dimensional cloud of zero or near-zero energy electrons in a cavity within a filament structure surrounding a central electrode having holes through which the sample gas, at reduced pressure, enters an elongated reversal volume. The resultant negative ion stream is applied to a mass analyzer. The reduced electron and ion space-charge limitations of this configuration enhances detection sensitivity for material to be detected by electron attachment, such as narcotic and explosive vapors. Positive ions may be generated by generating electrons having a higher energy, sufficient to ionize the target gas and pulsing the grid negative to stop the electron flow and pulsing the extraction aperture positive to draw out the positive ions.

  19. Adiabatic charging of nickel-hydrogen batteries

    NASA Technical Reports Server (NTRS)

    Lurie, Chuck; Foroozan, S.; Brewer, Jeff; Jackson, Lorna

    1995-01-01

    Battery management during prelaunch activities has always required special attention and careful planning. The transition from nickel-cadium to nickel-hydrogen batteries, with their high self discharge rate and lower charge efficiency, as well as longer prelaunch scenarios, has made this aspect of spacecraft battery management even more challenging. The AXAF-I Program requires high battery state of charge at launch. The use of active cooling, to ensure efficient charging, was considered and proved to be difficult and expensive. Alternative approaches were evaluated. Optimized charging, in the absence of cooling, appeared promising and was investigated. Initial testing was conducted to demonstrate the feasibility of the 'Adiabatic Charging' approach. Feasibility was demonstrated and additional testing performed to provide a quantitative, parametric data base. The assumption that the battery is in an adiabatic environment during prelaunch charging is a conservative approximation because the battery will transfer some heat to its surroundings by convective air cooling. The amount is small compared to the heat dissipated during battery overcharge. Because the battery has a large thermal mass, substantial overcharge can occur before the cells get too hot to charge efficiently. The testing presented here simulates a true adiabatic environment. Accordingly the data base may be slightly conservative. The adiabatic charge methodology used in this investigation begins with stabilizing the cell at a given starting temperature. The cell is then fully insulated on all sides. Battery temperature is carefully monitored and the charge terminated when the cell temperature reaches 85 F. Charging has been evaluated with starting temperatures from 55 to 75 F.

  20. Highly parallel implementation of non-adiabatic Ehrenfest molecular dynamics

    NASA Astrophysics Data System (ADS)

    Kanai, Yosuke; Schleife, Andre; Draeger, Erik; Anisimov, Victor; Correa, Alfredo

    2014-03-01

    While the adiabatic Born-Oppenheimer approximation tremendously lowers computational effort, many questions in modern physics, chemistry, and materials science require an explicit description of coupled non-adiabatic electron-ion dynamics. Electronic stopping, i.e. the energy transfer of a fast projectile atom to the electronic system of the target material, is a notorious example. We recently implemented real-time time-dependent density functional theory based on the plane-wave pseudopotential formalism in the Qbox/qb@ll codes. We demonstrate that explicit integration using a fourth-order Runge-Kutta scheme is very suitable for modern highly parallelized supercomputers. Applying the new implementation to systems with hundreds of atoms and thousands of electrons, we achieved excellent performance and scalability on a large number of nodes both on the BlueGene based ``Sequoia'' system at LLNL as well as the Cray architecture of ``Blue Waters'' at NCSA. As an example, we discuss our work on computing the electronic stopping power of aluminum and gold for hydrogen projectiles, showing an excellent agreement with experiment. These first-principles calculations allow us to gain important insight into the the fundamental physics of electronic stopping.

  1. Aspects of adiabatic population transfer and control

    NASA Astrophysics Data System (ADS)

    Demirplak, Mustafa

    This thesis explores two different questions. The first question we answer is how to restore a given population transfer scenario given that it works efficiently in the adiabatic limit but fails because of lack of intensity and/or short duration. We derive a very simple algorithm to do this and apply it to both toy and realistic models. Two results emerge from this study. While the mathematical existence of the programme is certain it might not always be physically desirable. The restoration of adiabaticity is phase sensitive. The second question that is answered in this thesis is not how to invent new control paradigms, but rather what would happen to them in the presence of stochastic perturbers. We first use a phenomenological model to study the effect of stochastic dephasing on population transfer by stimulated Raman adiabatic passage. The results of this Monte Carlo calculation are qualitatively explained with a perturbation theoretical result in the dressed state basis. The reliability of our phenomenological model is questioned through a more rigorous hybrid quantal-classical simulation of controlled population transfer in HCl in Ar.

  2. Adiabatic graph-state quantum computation

    NASA Astrophysics Data System (ADS)

    Antonio, B.; Markham, D.; Anders, J.

    2014-11-01

    Measurement-based quantum computation (MBQC) and holonomic quantum computation (HQC) are two very different computational methods. The computation in MBQC is driven by adaptive measurements executed in a particular order on a large entangled state. In contrast in HQC the system starts in the ground subspace of a Hamiltonian which is slowly changed such that a transformation occurs within the subspace. Following the approach of Bacon and Flammia, we show that any MBQC on a graph state with generalized flow (gflow) can be converted into an adiabatically driven holonomic computation, which we call adiabatic graph-state quantum computation (AGQC). We then investigate how properties of AGQC relate to the properties of MBQC, such as computational depth. We identify a trade-off that can be made between the number of adiabatic steps in AGQC and the norm of \\dot{H} as well as the degree of H, in analogy to the trade-off between the number of measurements and classical post-processing seen in MBQC. Finally the effects of performing AGQC with orderings that differ from standard MBQC are investigated.

  3. Random matrix model of adiabatic quantum computing

    SciTech Connect

    Mitchell, David R.; Adami, Christoph; Lue, Waynn; Williams, Colin P.

    2005-05-15

    We present an analysis of the quantum adiabatic algorithm for solving hard instances of 3-SAT (an NP-complete problem) in terms of random matrix theory (RMT). We determine the global regularity of the spectral fluctuations of the instantaneous Hamiltonians encountered during the interpolation between the starting Hamiltonians and the ones whose ground states encode the solutions to the computational problems of interest. At each interpolation point, we quantify the degree of regularity of the average spectral distribution via its Brody parameter, a measure that distinguishes regular (i.e., Poissonian) from chaotic (i.e., Wigner-type) distributions of normalized nearest-neighbor spacings. We find that for hard problem instances - i.e., those having a critical ratio of clauses to variables - the spectral fluctuations typically become irregular across a contiguous region of the interpolation parameter, while the spectrum is regular for easy instances. Within the hard region, RMT may be applied to obtain a mathematical model of the probability of avoided level crossings and concomitant failure rate of the adiabatic algorithm due to nonadiabatic Landau-Zener-type transitions. Our model predicts that if the interpolation is performed at a uniform rate, the average failure rate of the quantum adiabatic algorithm, when averaged over hard problem instances, scales exponentially with increasing problem size.

  4. Analysis of the (1)A' S1 ← (1)A' S0 and (2)A' D0 ← (1)A' S1 band systems in 1,2-dichloro-4-fluorobenzene by means of resonance-enhanced-multi-photon-ionization (REMPI) and mass-analyzed-threshold-ionization (MATI) spectroscopy.

    PubMed

    Krüger, Sascha; Grotemeyer, Jürgen

    2016-03-14

    Resonance enhanced multiphoton ionization (REMPI) and mass analyzed threshold ionization (MATI) spectroscopy have been applied in order to investigate the vibrational structure of 1,2-dichloro-4-fluorobenzene (1,2,4-DCFB) in its first excited state (S1) and the cationic ground state (D0). The selection of the state prior to ionization resulted in MATI spectra with different intensity distributions thus giving access to many vibrational levels. To support the experimental findings, geometry optimizations and frequency analyses at DFT (density functional) and TDDFT (time-dependent density functional) levels of theory have been applied. Additionally, a multidimensional Franck-Condon approach has been used to calculate the vibrational intensities from the DFT calculations. An excellent agreement between simulated and measured REMPI and MATI spectra allowed for a confident assignment of vibrational levels and mechanisms active during excitation and ionization. In order to avoid any ambiguity regarding the assignment of the vibrational bands to normal modes, Duschinsky normal mode analysis has been performed to correlate the ground state (S0) normal modes of 1,2,4-DCFB with the benzene derived Wilson nomenclature. From the REMPI spectra the electronic excitation energy (EE) of 1,2-dichloro-4-fluorobenzene could be determined to be 35 714 ± 2 cm(-1) while the MATI spectra yielded the adiabatic ionization energy (IE) of 1,2-dichloro-4-fluorobenzene which could be determined to be 73 332 ± 7 cm(-1).

  5. Measurements of the Effect of Adiabat on Shell Decompression in Direct-Drive Implosions on OMEGA

    NASA Astrophysics Data System (ADS)

    Michel, D. T.; Hu, S. X.; Radha, P. B.; Davis, A. K.; Craxton, R. S.; Glebov, V. Yu.; Goncharov, V. N.; Igumenshchev, I. V.; Stoeckl, C.; Froula, D. H.

    2016-10-01

    Measurements of the effect of adiabat (α) on the shell thickness were performed in direct-drive implosions. The maximum in-flight shell thickness was obtained using a novel technique where the outer and inner surfaces of the shell were simultaneously measured using self-emission images of the imploding target. When reducing the shell's adiabat from α = 6 to α = 4.5 , the shell thickness was measured to decrease from 75 μm to 60 μm, but when decreasing the adiabat further (α = 1.8), the shell thickness was measured to increase to 75 μm. The measured shell thickness, shell trajectories, neutron bang time, and neutron yield were reproduced by two-dimensional simulations that include laser imprint, nonlocal thermal transport, cross-beam energy transfer, and first-principles equation-of-state models. These results show that the decompression of the shell measured for low-adiabat implosions was a result of laser imprint. Additional information on the evolution of the density profile was obtained using x-ray radiography. The backlighter was created with six of the 60 OMEGA laser beams, with the pointings and energies of other beams adjusted to maintain a uniform implosion. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

  6. WE-EF-207-11: Energy and Depth Response of Thermoluminescent Dosimeters and Ionization Chambers in Water for Kilovoltage X-Ray Beams

    SciTech Connect

    Lawless, M; Palmer, B; DeWerd, L

    2015-06-15

    Purpose: To assess the effects of changes in beam quality on detector response in the kilovoltage energy range by modulating the x-ray tube voltage and the measurement depth in water. Methods: Measurements were performed with TLD-100 and TLD-100H thermoluminescent dosimeters and an A12 farmer-type ionization chamber. To assess the energy response of the detectors, irradiations were performed at a depth of 3 cm in a custom-built thin-window water phantom using the moderately filtered x-ray beams at the UWADCL (20 kVp-250 kVp) and a Co-60 beam.The x-ray beams and detectors were modeled using the EGSnrc Monte Carlo code. The model was validated by simulating dose to the collecting volume of an A12 farmer chamber and comparing it with measured A12 signal as a function of depth. Dose was tallied to each detector and to water for comparison with measurements. Simulations were used to calculate the predicted energy response, which was compared to the measured response of each detector. Dose to each detector and dose to water as a function of depth were also simulated. Results: Detector output per dose to water was found to deviate by up to 15%, 20% and 30% as a function of energy relative to Co-60 for the A12, TLD-100H and TLD-100, respectively. The EGSnrc simulations produced results similar to the measurements for ionization chambers, but discrepancies of up to 30% were observed for TLD-100H. Simulated detector response as a function of depth was found to vary by up to 3%. Conclusion: These results suggest that changes in beam quality in kilovoltage x-ray beams can have a significant impact on detector response. In-water detector response was found to differ from the previously investigated in-air response. Deviations in detector response as a function of depth were less significant, but could potentially cause dosimetric errors if ignored.

  7. Gadolinium (Gd) Oxide, Carbide, and Carbonyl Cation Bond Energies and Evaluation of the Gd + O → GdO(+) + e(-) Chemi-Ionization Reaction Enthalpy.

    PubMed

    Demireva, Maria; Kim, JungSoo; Armentrout, P B

    2016-11-03

    Guided ion beam mass spectrometry (GIBMS) is used to measure the kinetic energy dependent product ion cross sections for reactions of the lanthanide metal gadolinium cation (Gd(+)) with O2, CO2, and CO and for reactions of GdO(+) with CO, O2, and Xe. GdO(+) is formed through barrierless and exothermic processes in the reactions of Gd(+) with O2 and CO2. All other reactions observed are endothermic, and analyses of their kinetic energy dependent cross sections yield 0 K bond dissociation energies (BDEs) for GdO(+), GdC(+), and GdCO(+). The 0 K BDE for GdO(+) is determined from five different reactions to be 7.69 ± 0.10 eV, and this value is combined with literature data to derive the ionization energy (IE) of GdO as 5.82 ± 0.16 eV. Additionally, GdC(+) and GdCO(+) BDEs of 3.18 ± 0.18 eV and 0.65 ± 0.06 eV are obtained from analysis of the Gd(+) reactions with CO and CO2, respectively. Theoretical GdO(+), GdC(+), and GdCO(+) BDEs are calculated for comparison with experiment using various Gd basis sets with an effective core potential and several levels of theory. For calculations that correctly predict a (10)D ground state for Gd(+), good agreement between theoretical and measured GdC(+) and GdCO(+) BDEs is obtained, whereas the GdO(+) BDE is underestimated in these calculations by about 0.8 eV. Additional BDEs for GdO(+) and GdC(+) are calculated using triple- and quadruple-ζ correlation consistent all-electron basis sets for Gd. Calculations with these basis sets provide better agreement with experiment for GdO(+) but not for GdC(+). The measured Gd(+) oxide, carbide, and carbonyl BDEs are similar to those for the group 3 metal ions, Sc(+) and Y(+). This is attributed to similarities in the ground state electronic configurations of these metal ions leading to similar interaction strengths. The experimental GdO(+) BDE measured here combined with the known IE of Gd is used to determine an exothermicity of 1.54 ± 0.10 eV for the Gd chemi-ionization reaction

  8. Initial results of positron ionization mass spectrometry

    NASA Technical Reports Server (NTRS)

    Donohue, D. L.; Hulett, L. D., Jr.; Mcluckey, S. A.; Glish, G. L.; Eckenrode, B. A.

    1990-01-01

    The use of monoenergetic positrons for the ionization of organic molecules in the gas phase is described. The ionic products are analyzed with a time-of-flight mass spectrometer and detected to produce a mass spectrum. The ionization mechanisms which can be studied in this way include positron impact at energies above the ionization limit of the target molecules, positronium formation in the Ore gap energy range, and positron attachment at energies less than 1eV. The technique of positron ionization mass spectrometry (PIMS) may have analytical utility in that chemical selectivity is observed for one or more of these processes.

  9. Mass-analyzed threshold ionization spectroscopy of lanthanum-hydrocarbon radicals formed by C—H bond activation of propene

    NASA Astrophysics Data System (ADS)

    Kumari, Sudesh; Cao, Wenjin; Hewage, Dilrukshi; Silva, Ruchira; Yang, Dong-Sheng

    2017-02-01

    La(C3H4) and La(C3H6) are observed from the reaction of laser-vaporized La atoms with propene by photoionization time-of-flight mass spectrometry and characterized by mass-analyzed threshold ionization spectroscopy. Two isomers of La(C3H4) are identified as methyl-lanthanacyclopropene [La(CHCCH3)] (Cs) and lanthanacyclobutene [La(CHCHCH2)] (C1); La(C3H6) is determined to be H—La(η3-allyl) (Cs), a C—H bond inserted species. All three metal-hydrocarbon radicals prefer a doublet ground state with a La 6s-based electron configuration. Ionization of the neutral doublet state of each of these radicals produces a singlet ion state by removing the La-based 6s electron. The threshold ionization allows accurate measurements of the adiabatic ionization energy of the neutral doublet state and metal-ligand and ligand-based vibrational frequencies of the neutral and ionic states. The formation of the three radicals is investigated by density functional theory computations. The inserted species is formed by La inserting into an allylic C—H bond and lanthanacyclopropene by concerted vinylic H2 elimination, whereas lanthanacyclobutene involves both allylic and vinylic dehydrogenations. The inserted species is identified as an intermediate for the formation of lanthanacyclobutene.

  10. Resonant two-photon mass-analyzed threshold ionization spectroscopy of 1-fluoronaphthalene and 2-fluoronaphthalene

    NASA Astrophysics Data System (ADS)

    Tzeng, Sheng Yuan; Wu, Jui Yang; Zhang, Shudong; Tzeng, Wen Bih

    2012-11-01

    We applied the resonant two-photon mass-analyzed threshold ionization (MATI) technique to record the cation spectra of 1-fluoronaphthalene (1FN) and 2-fluoronaphthalene (2FN) by ionizing via several intermediate vibronic states. The adiabatic ionization energies of 1FN and 2FN are found to be 66 194 and 66 771 ± 5 cm-1, respectively. Distinct MATI bands resulting from in-plane ring deformation are found at 437, 517, 703, and 779 cm-1 for 1FN; and 286, 455, 494, 764, and 1031 cm-1 for 2FN. Frequencies of these modes are slightly greater than the corresponding ones in the vibronic spectra. This indicates that the molecular geometry in the cationic D0 state is slightly more rigid than that in the neutral S1 state. Comparing the present experimental data with those of naphthalene suggests that the frequency difference of each mode depends on the vibrational pattern, location of the F atom, and degree of the F atom involved in the overall vibration.

  11. NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules.

    PubMed

    Corzo, H H; Galano, Annia; Dolgounitcheva, O; Zakrzewski, V G; Ortiz, J V

    2015-08-20

    Two accurate and computationally efficient electron-propagator (EP) methods for calculating the valence, vertical ionization energies (VIEs) of closed-shell molecules have been identified through comparisons with related approximations. VIEs of a representative set of closed-shell molecules were calculated with EP methods using 10 basis sets. The most easily executed method, the diagonal, second-order (D2) EP approximation, produces results that steadily rise as basis sets are improved toward values based on extrapolated coupled-cluster singles and doubles plus perturbative triples calculations, but its mean errors remain unacceptably large. The outer valence Green function, partial third-order and renormalized partial third-order methods (P3+), which employ the diagonal self-energy approximation, produce markedly better results but have a greater tendency to overestimate VIEs with larger basis sets. The best combination of accuracy and efficiency with a diagonal self-energy matrix is the P3+ approximation, which exhibits the best trends with respect to basis-set saturation. Several renormalized methods with more flexible nondiagonal self-energies also have been examined: the two-particle, one-hole Tamm-Dancoff approximation (2ph-TDA), the third-order algebraic diagrammatic construction or ADC(3), the renormalized third-order (3+) method, and the nondiagonal second-order renormalized (NR2) approximation. Like D2, 2ph-TDA produces steady improvements with basis set augmentation, but its average errors are too large. Errors obtained with 3+ and ADC(3) are smaller on average than those of 2ph-TDA. These methods also have a greater tendency to overestimate VIEs with larger basis sets. The smallest average errors occur for the NR2 approximation; these errors decrease steadily with basis augmentations. As basis sets approach saturation, NR2 becomes the most accurate and efficient method with a nondiagonal self-energy.

  12. Non-adiabatic effects in near-adiabatic mixed-field orientation and alignment

    NASA Astrophysics Data System (ADS)

    Maan, Anjali; Ahlawat, Dharamvir Singh; Prasad, Vinod

    2016-11-01

    We present a theoretical study of the impact of a pair of moderate electric fields tilted an angle with respect to one another on a molecule. As a prototype, we consider a molecule with large rotational constant (with corresponding small rotational period) and moderate dipole moment. Within rigid-rotor approximation, the time-dependent Schrodinger equation is solved using fourth-order Runge-Kutta method. We have analysed that lower rotational states are significantly influenced by variation in pulse durations, the tilt angle between the fields and also on the electric field strengths. We also suggest a control scheme of how the rotational dynamics, orientation and alignment of a molecule can be enhanced by a combination of near-adiabatic pulses in comparision to non-adiabatic or adiabatic pulses.

  13. Resonance ionization for analytical spectroscopy

    DOEpatents

    Hurst, George S.; Payne, Marvin G.; Wagner, Edward B.

    1976-01-01

    This invention relates to a method for the sensitive and selective analysis of an atomic or molecular component of a gas. According to this method, the desired neutral component is ionized by one or more resonance photon absorptions, and the resultant ions are measured in a sensitive counter. Numerous energy pathways are described for accomplishing the ionization including the use of one or two tunable pulsed dye lasers.

  14. Observational tests of non-adiabatic Chaplygin gas

    SciTech Connect

    Carneiro, S.; Pigozzo, C. E-mail: cpigozzo@ufba.br

    2014-10-01

    In a previous paper [1] it was shown that any dark sector model can be mapped into a non-adiabatic fluid formed by two interacting components, one with zero pressure and the other with equation-of-state parameter ω = -1. It was also shown that the latter does not cluster and, hence, the former is identified as the observed clustering matter. This guarantees that the dark matter power spectrum does not suffer from oscillations or instabilities. It applies in particular to the generalised Chaplygin gas, which was shown to be equivalent to interacting models at both background and perturbation levels. In the present paper we test the non-adiabatic Chaplygin gas against the Hubble diagram of type Ia supernovae, the position of the first acoustic peak in the anisotropy spectrum of the cosmic microwave background and the linear power spectrum of large scale structures. We consider two different compilations of SNe Ia, namely the Constitution and SDSS samples, both calibrated with the MLCS2k2 fitter, and for the power spectrum we use the 2dFGRS catalogue. The model parameters to be adjusted are the present Hubble parameter, the present matter density and the Chaplygin gas parameter α. The joint analysis best fit gives α ≈ - 0.5, which corresponds to a constant-rate energy flux from dark energy to dark matter, with the dark energy density decaying linearly with the Hubble parameter. The ΛCDM model, equivalent to α = 0, stands outside the 3σ confidence interval.

  15. Influence of renormalization shielding on the electron-impact ionization process in dense partially ionized plasmas

    SciTech Connect

    Song, Mi-Young; Yoon, Jung-Sik; Jung, Young-Dae

    2015-04-15

    The renormalization shielding effects on the electron-impact ionization of hydrogen atom are investigated in dense partially ionized plasmas. The effective projectile-target interaction Hamiltonian and the semiclassical trajectory method are employed to obtain the transition amplitude as well as the ionization probability as functions of the impact parameter, the collision energy, and the renormalization parameter. It is found that the renormalization shielding effect suppresses the transition amplitude for the electron-impact ionization process in dense partially ionized plasmas. It is also found that the renormalization effect suppresses the differential ionization cross section in the peak impact parameter region. In addition, it is found that the influence of renormalization shielding on the ionization cross section decreases with an increase of the relative collision energy. The variations of the renormalization shielding effects on the electron-impact ionization cross section are also discussed.

  16. Single photon ionization of hydrogen bonded clusters with a soft x-ray laser: (HCOOH)x and (HCOOH)y(H2O)z

    NASA Astrophysics Data System (ADS)

    Heinbuch, S.; Dong, F.; Rocca, J. J.; Bernstein, E. R.

    2007-06-01

    Pure, neutral formic acid (HCOOH)n+1 clusters and mixed (HCOOH)/(H2O) clusters are investigated employing time of flight mass spectroscopy and single photon ionization at 26.5eV using a very compact, capillary discharge, soft x-ray laser. During the ionization process, neutral clusters suffer little fragmentation because almost all excess energy above the vertical ionization energy is taken away by the photoelectron, leaving only a small part of the photon energy deposited into the (HCOOH)n +1+ cluster. The vertical ionization energy minus the adiabatic ionization energy is enough excess energy in the clusters to surmount the proton transfer energy barrier and induce the reaction (HCOOH)n +1+→(HCOOH)nH++HCOO making the protonated (HCOOH)nH+ series dominant in all data obtained. The distribution of pure (HCOOH)nH+ clusters is dependent on experimental conditions. Under certain conditions, a magic number is found at n =5. Metastable dissociation rate constants of (HCOOH)nH+ are measured in the range (0.1-0.8)×104s-1 for cluster sizes 4

  17. A G/NARRLI Effort. Measuring the Ionization Yield of Low-Energy Nuclear Recoils in Liquid Argon

    SciTech Connect

    Joshi, Tenzing Henry Yatish

    2014-01-01

    Liquid argon has long been used for particle detection due to its attractive drift properties, ample abundance, and reasonable density. The response of liquid argon to lowenergy O(102 -1044 eV) interactions is, however, largely unexplored. Weakly interacting massive particles such as neutrinos and hypothetical dark-matter particles (WIMPs) are predicted to coherently scatter on atomic nuclei, leaving only an isolated low-energy nuclear recoil as evidence. The response of liquid argon to low-energy nuclear recoils must be studied to determine the sensitivity of liquid argon based detectors to these unobserved interactions. Detectors sensitive to coherent neutrino-nucleus scattering may be used to monitor nuclear reactors from a distance, to detect neutrinos from supernova, and to test the predicted behavior of neutrinos. Additionally, direct detection of hypothetical weakly interacting dark matter would be a large step toward understanding the substance that accounts for nearly 27% of the universe. In this dissertation I discuss a small dual-phase (liquid-gas) argon proportional scintillation counter built to study the low-energy regime and several novel calibration and characterization techniques developed to study the response of liquid argon to low-energy O(102 -104 eV) interactions.

  18. Zero kinetic energy spectroscopy: mass-analyzed threshold ionization spectra of chromium sandwich complexes with alkylbenzenes, (η(6)-RPh)(2)Cr (R = Me, Et, i-Pr, t-Bu).

    PubMed

    Ketkov, Sergey Y; Selzle, Heinrich L; Cloke, F Geoffrey N; Markin, Gennady V; Shevelev, Yury A; Domrachev, Georgy A; Schlag, Edward W

    2010-10-28

    For over 25 years zero kinetic energy (ZEKE) spectroscopy has yielded a rich foundation of high-resolution results of molecular ions. This was based on the discovery in the late 60's of long-lived ion states throughout the ionization continuum of molecular ions. Here, an example is chosen from another fundamental system pioneered at this university. The mass-analyzed threshold ionization (MATI) spectra of jet-cooled chromium bisarene complexes (η(6)-RPh)(2)Cr (R = Me (1), Et (2), i-Pr (3), and t-Bu (4)) have been measured and interpreted on the basis of DFT calculations. The MATI spectra of complexes 1 and 2 appear to reveal features arising from ionizations of the isomers formed by the rotation of one arene ring relative to the other. The 1 and 2 MATI spectra show two intense peaks corresponding to the 0(0)(0) ionizations with inverse intensity ratios. As indicated by the DFT calculations, the intensity ratio change on going from 1 to 2 results from different isomers contributing to each MATI peak. The ionization energies corresponding to the 0(0)(0) peaks are 42746 ± 5 and 42809 ± 5 cm(-1) for compound 1 and 42379 ± 5 and 42463 ± 5 cm(-1) for complex 2. The 1 and 2 spectra show also the weaker features representing transitions to the vibrationally excited cationic levels, the signals of individual rotamers being detected and assigned on the basis of calculated vibrational frequencies. The MATI spectra of compounds 3 and 4 reveal only one strong peak because of close ionization potentials of the isomers contributing to the MATI signal. The 3 and 4 ionization energies are 42104 ± 5 and 41917 ± 5 cm(-1), respectively. The precise values of ionization energies obtained from the MATI spectra reveal a nonlinear dependence of the IE on the number of Me groups in the alkyl substituents of (η(6)-RPh)(2)Cr. This can be explained by an increase in the molecular zero point energies on methylation of the substituents.

  19. Vibrational dynamics of the bifluoride ion. II. Adiabatic separation and proton dynamics

    NASA Astrophysics Data System (ADS)

    Epa, V. C.; Thorson, W. R.

    1990-01-01

    Vibrational dynamics of the bifluoride ion FHF-, which exhibits strongly anharmonic and nonseparable vibrations, is studied using the extended ab initio model potential surface described in the first paper of this series. Adiabatic separation of the proton motion from the F-F (ν1) motion forms a zero-order basis for description, although strong coupling of adiabatic states by the ν1 motion is important in higher vibrational levels and must be considered to understand the spectrum. The adiabatic protonic eigenstates at F-F separations R from 3.75 to 6.40 a.u. have been determined using the self-consistent field approximation in prolate spheroidal coordinates to provide a basis set for configuration interaction expansion of the exact eigenstates. 78 SCF eigenstates (21 σg, 21 σu, 21 πu, and 15 πg) were computed by ``exact'' numerical solution of the SCF equations. The adiabatic CI eigenstates are shown to be converged in energy to better than 1.0 cm-1 for the ground state of each symmetry type and usually better than 10 cm-1 for the lowest three to five states, and pass critical tests of accuracy such as the Hellmann-Feynman theorem. The resulting CI potential energy curves closely resemble corresponding SCF energy curves and justify the concept of mode separation even in this very anharmonic system. The adiabatic CI potential energy curves explain most aspects of the dynamics relevant to the IR and Raman spectra of FHF- (e.g., in KHF2), and calculations of ν1 dynamics within the adiabatic approximation suffice to assign most of the observed IR spectrum of KHF2(s) (to about 6000 cm-1). States corresponding qualitatively to modal overtone and combination levels such as 3ν2 and (ν2+2ν3) however exhibit avoided crossings in the neighborhood of the equilibrium configuration and ``Fermi resonance'' involving interactions of two or more such adiabatic states via the ν1 motion must be treated by close-coupling to predict both frequencies and intensities in the

  20. Correlation of Hydrogen-Atom Abstraction Reaction Efficiencies for Aryl Radicals with their Vertical Electron Affinities and the Vertical Ionization Energies of the Hydrogen Atom Donors

    PubMed Central

    Jing, Linhong; Nash, John J.

    2009-01-01

    The factors that control the reactivities of aryl radicals toward hydrogen-atom donors were studied by using a dual-cell Fourier-transform ion cyclotron resonance mass spectrometer (FT – ICR). Hydrogen-atom abstraction reaction efficiencies for two substrates, cyclohexane and isopropanol, were measured for twenty-three structurally different, positively-charged aryl radicals, which included dehydrobenzenes, dehydronaphthalenes, dehydropyridines, and dehydro(iso)quinolines. A logarithmic correlation was found between the hydrogen-atom abstraction reaction efficiencies and the (calculated) vertical electron affinities (EA) of the aryl radicals. Transition state energies calculated for three of the aryl radicals with isopropanol were found to correlate linearly with their (calculated) EAs. No correlation was found between the hydrogen-atom abstraction reaction efficiencies and the (calculated) enthalpy changes for the reactions. Measurement of the reaction efficiencies for the reactions of several different hydrogen-atom donors with a few selected aryl radicals revealed a logarithmic correlation between the hydrogen-atom abstraction reaction efficiencies and the vertical ionization energies (IE) of the hydrogen-atom donors, but not the lowest homolytic X – H (X = heavy atom) bond dissociation energies of the hydrogen-atom donors. Examination of the hydrogen-atom abstraction reactions of twenty-nine different aryl radicals and eighteen different hydrogen-atom donors showed that the reaction efficiency increases (logarithmically) as the difference between the IE of the hydrogen-atom donor and the EA of the aryl radical decreases. This dependence is likely to result from the increasing polarization, and concomitant stabilization, of the transition state as the energy difference between the neutral and ionic reactants decreases. Thus, the hydrogen-atom abstraction reaction efficiency for an aryl radical can be “tuned” by structural changes that influence either

  1. Ionization of He, Ne, Ar, Kr, and Xe by proton impact: Single differential distributions in energy and angles

    NASA Astrophysics Data System (ADS)

    Miraglia, J. E.

    2009-02-01

    In this paper we report energy and angular distributions of electrons emitted in collisions of protons with neon-(F-,Ne0,Na+) , argon-(Cl-,Ar0,K+) , krypton-(Br-,Kr0,Rb+) , and xenon-(I-,Xe0) isoelectronic series for high and intermediate impact energies. Calculations were performed within the continuum distorted wave-eikonal initial-state method using an angular expansion in spherical harmonics and a numerical evaluation of the radial functions corresponding to both: the initial (bound) and the final (continuum) states in the same central potential. The first Born approximation was calculated on equal footing. The shellwise local plasma approximation was also calculated when possible. A complete and exhaustive comparison with the available experimental data is carried out. We have spanned almost all the published experiments in our range of interest. Successes and failures of the different theoretical methods are pointed out. Possible signatures of many-electron effects are noticed.

  2. Stepwise hydration of ionized aromatics. Energies, structures of the hydrated benzene cation, and the mechanism of deprotonation reactions.

    PubMed

    Ibrahim, Yehia M; Meot-Ner Mautner, Michael; Alshraeh, Edreese H; El-Shall, M Samy; Scheiner, Steve

    2005-05-18

    The stepwise binding energies (DeltaHdegree(n-1,n)) of 1-8 water molecules to benzene(.+) [Bz(.+)(H2O)n] were determined by equilibrium measurements using an ion mobility cell. The stepwise hydration energies, DeltaHdegree(n-1,n), are nearly constant at 8.5 +/- 1 kcal mol-1 from n = 1-6. Calculations show that in the n = 1-4 clusters, the benzene(.+) ion retains over 90% of the charge, and it is extremely solvated, that is, hydrogen bonded to an (H2O)n cluster. The binding energies and entropies are larger in the n = 7 and 8 clusters, suggesting cyclic or cage-like water structures. The concentration of the n = 3 cluster is always small, suggesting that deprotonation depletes this ion, consistent with the thermochemistry since associative deprotonation Bz(.+)(H2O)(n-1) + H2O-->C6H5. + (H2O)nH+ is thermoneutral or exothermic for n > or = 4. Associative intracluster proton transfer Bz(.+)(H2O)(n+1) + H2O-->C6H5.(H2O)nH+ would also be exothermic for n > or = 4, but lack of H/D exchange with D2O shows that the proton remains on C6H6(.+) in the observed Bz(.+)(H2O)n clusters. This suggests a barrier to intracluster proton transfer, and as a result, the [Bz(.+)(H2O)n]* activated complexes either undergo dissociative proton transfer, resulting in deprotonation and generation of (H2O)nH+, or become stabilized. The rate constant for the deprotonation reaction shows a uniquely large negative temperature coefficient of K = cT(-67+/-4) (or activation energy of -34+/- 1 kcal mol-1), caused by a multibody mechanism in which five or more components need to be assembled for the reaction.

  3. Investigating the adiabatic beam grouping at the NICA accelerator complex

    NASA Astrophysics Data System (ADS)

    Brovko, O. I.; Butenko, A. V.; Grebentsov, A. Yu.; Eliseev, A. V.; Meshkov, I. N.; Svetov, A. L.; Sidorin, A. O.; Slepnev, V. M.

    2016-12-01

    The NICA complex comprises the Booster and Nuclotron synchrotrons for accelerating particle beams to the required energy and the Collider machine, in which particle collisions are investigated. The experimental heavy-ion program deals with ions up to Au+79. The light-ion program deals with polarized deuterons and protons. Grouping of a beam coasting in an ion chamber is required in many parts of the complex. Beam grouping may effectively increase the longitudinal emittance and particle losses. To avoid these negative effects, various regimes of adiabatic grouping have been simulated and dedicated experiments with a deuteron beam have been conducted at the Nuclotron machine. As a result, we are able to construct and optimize the beam-grouping equipment, which provides a capture efficiency near 100% either retaining or varying the harmonic multiplicity of the HF system.

  4. Adiabatic approximation for the Rabi model with broken inversion symmetry

    NASA Astrophysics Data System (ADS)

    Shen, Li-Tuo; Yang, Zhen-Biao; Wu, Huai-Zhi

    2017-01-01

    We study the properties and behavior of the Rabi model with broken inversion symmetry. Using an adiabatic approximation approach, we explore the high-frequency qubit and oscillator regimes, and obtain analytical solutions for the qubit-oscillator system. We demonstrate that, due to broken inversion symmetry, the positions of two potentials and zero-point energies in the oscillators become asymmetric and have a quadratic dependence on the mean dipole moments within the high-frequency oscillator regime. Furthermore, we find that there is a critical point above which the qubit-oscillator system becomes unstable, and the position of this critical point has a quadratic dependence on the mean dipole moments within the high-frequency qubit regime. Finally, we verify this critical point based on the method of semiclassical approximation.

  5. Adiabatic demagnetization refrigerator for space use

    NASA Technical Reports Server (NTRS)

    Serlemitsos, A. T.; Warner, B. A.; Castles, S.; Breon, S. R.; San Sebastian, M.; Hait, T.

    1990-01-01

    An Adiabatic Demagnetization Refrigerator (ADR) for space use is under development at NASA's Goddard Space Flight Center (GSFC). The breadboard ADR operated at 100 mK for 400 minutes. Some significant changes to that ADR, designed to eliminate shortcomings revealed during tests, are reported. To increase thermal contact, the ferric ammonium sulfate crystals were grown directly on gold-plated copper wires which serve as the thermal bus. The thermal link to the X-ray sensors was also markedly improved. To speed up the testing required to determine the best design parameters for the gas gap heat switch, the new heat switch has a modular design and is easy to disassemble.

  6. Shortcuts to adiabaticity for quantum annealing

    NASA Astrophysics Data System (ADS)

    Takahashi, Kazutaka

    2017-01-01

    We study the Ising Hamiltonian with a transverse field term to simulate the quantum annealing. Using shortcuts to adiabaticity, we design the time dependence of the Hamiltonian. The dynamical invariant is obtained by the mean-field ansatz, and the Hamiltonian is designed by the inverse engineering. We show that the time dependence of physical quantities such as the magnetization is independent of the speed of the Hamiltonian variation in the infinite-range model. We also show that rotating transverse magnetic fields are useful to achieve the ideal time evolution.

  7. Phase avalanches in near-adiabatic evolutions

    SciTech Connect

    Vertesi, T.; Englman, R.

    2006-02-15

    In the course of slow, nearly adiabatic motion of a system, relative changes in the slowness can cause abrupt and high magnitude phase changes, ''phase avalanches,'' superimposed on the ordinary geometric phases. The generality of this effect is examined for arbitrary Hamiltonians and multicomponent (>2) wave packets and is found to be connected (through the Blaschke term in the theory of analytic signals) to amplitude zeros in the lower half of the complex time plane. Motion on a nonmaximal circle on the Poincare-sphere suppresses the effect. A spectroscopic transition experiment can independently verify the phase-avalanche magnitudes.

  8. Decoherence in a scalable adiabatic quantum computer

    SciTech Connect

    Ashhab, S.; Johansson, J. R.; Nori, Franco

    2006-11-15

    We consider the effects of decoherence on Landau-Zener crossings encountered in a large-scale adiabatic-quantum-computing setup. We analyze the dependence of the success probability--i.e., the probability for the system to end up in its new ground state--on the noise amplitude and correlation time. We determine the optimal sweep rate that is required to maximize the success probability. We then discuss the scaling of decoherence effects with increasing system size. We find that those effects can be important for large systems, even if they are small for each of the small building blocks.

  9. Cavity-state preparation using adiabatic transfer

    NASA Astrophysics Data System (ADS)

    Larson, Jonas; Andersson, Erika

    2005-05-01

    We show how to prepare a variety of cavity field states for multiple cavities. The state preparation technique used is related to the method of stimulated adiabatic Raman passage. The cavity modes are coupled by atoms, making it possible to transfer an arbitrary cavity field state from one cavity to another and also to prepare nontrivial cavity field states. In particular, we show how to prepare entangled states of two or more cavities, such as an Einstein-Podolsky-Rosen state and a W state, as well as various entangled superpositions of coherent states in different cavities, including Schrödinger cat states. The theoretical considerations are supported by numerical simulations.

  10. Generalized Ramsey numbers through adiabatic quantum optimization

    NASA Astrophysics Data System (ADS)

    Ranjbar, Mani; Macready, William G.; Clark, Lane; Gaitan, Frank

    2016-09-01

    Ramsey theory is an active research area in combinatorics whose central theme is the emergence of order in large disordered structures, with Ramsey numbers marking the threshold at which this order first appears. For generalized Ramsey numbers r( G, H), the emergent order is characterized by graphs G and H. In this paper we: (i) present a quantum algorithm for computing generalized Ramsey numbers by reformulating the computation as a combinatorial optimization problem which is solved using adiabatic quantum optimization; and (ii) determine the Ramsey numbers r({{T}}m,{{T}}n) for trees of order m,n = 6,7,8, most of which were previously unknown.

  11. Monte Carlo simulation of the nuclear-electromagnetic cascade development and the energy response of ionization spectrometers

    NASA Technical Reports Server (NTRS)

    Jones, W. V.

    1973-01-01

    Modifications to the basic computer program for performing the simulations are reported. The major changes include: (1) extension of the calculations to include the development of cascades initiated by heavy nuclei, (2) improved treatment of the nuclear disintegrations which occur during the interactions of hadrons in heavy absorbers, (3) incorporation of accurate multi-pion final-state cross sections for various interactions at accelerator energies, (4) restructuring of the program logic so that calculations can be made for sandwich-type detectors, and (5) logic modifications related to execution of the program.

  12. Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.

    PubMed

    Grofe, Adam; Qu, Zexing; Truhlar, Donald G; Li, Hui; Gao, Jiali

    2017-03-14

    We describe a diabatic-at-construction (DAC) strategy for defining diabatic states to determine the adiabatic ground and excited electronic states and their potential energy surfaces using the multistate density functional theory (MSDFT). The DAC approach differs in two fundamental ways from the adiabatic-to-diabatic (ATD) procedures that transform a set of preselected adiabatic electronic states to a new representation. (1) The DAC states are defined in the first computation step to form an active space, whose configuration interaction produces the adiabatic ground and excited states in the second step of MSDFT. Thus, they do not result from a similarity transformation of the adiabatic states as in the ATD procedure; they are the basis for producing the adiabatic states. The appropriateness and completeness of the DAC active space can be validated by comparison with experimental observables of the ground and excited states. (2) The DAC diabatic states are defined using the valence bond characters of the asymptotic dissociation limits of the adiabatic states of interest, and they are strictly maintained at all molecular geometries. Consequently, DAC diabatic states have specific and well-defined physical and chemical meanings that can be used for understanding the nature of the adiabatic states and their energetic components. Here we present results for the four lowest singlet states of LiH and compare them to a well-tested ATD diabatization method, namely the 3-fold way; the comparison reveals both similarities and differences between the ATD diabatic states and the orthogonalized DAC diabatic states. Furthermore, MSDFT can provide a quantitative description of the ground and excited states for LiH with multiple strongly and weakly avoided curve crossings spanning over 10 Å of interatomic separation.

  13. Generating shortcuts to adiabaticity in quantum and classical dynamics

    NASA Astrophysics Data System (ADS)

    Jarzynski, Christopher

    2013-10-01

    Transitionless quantum driving achieves adiabatic evolution in a hurry, using a counterdiabatic Hamiltonian to stifle nonadiabatic transitions. Here this shortcut to adiabaticity is cast in terms of a generator of adiabatic transport. This yields a classical analog of transitionless driving, and provides a strategy for constructing quantal counterdiabatic Hamiltonians. As an application of this framework, exact classical and quantal counterdiabatic terms are obtained for a particle in a box and for even-power-law potentials in one degree of freedom.

  14. Thermodynamics Analysis of Refinery Sludge Gasification in Adiabatic Updraft Gasifier

    PubMed Central

    Ahmed, Reem; Sinnathambi, Chandra M.; Eldmerdash, Usama; Subbarao, Duvvuri

    2014-01-01

    Limited information is available about the thermodynamic evaluation for biomass gasification process using updraft gasifier. Therefore, to minimize errors, the gasification of dry refinery sludge (DRS) is carried out in adiabatic system at atmospheric pressure under ambient air conditions. The objectives of this paper are to investigate the physical and chemical energy and exergy of product gas at different equivalent ratios (ER). It will also be used to determine whether the cold gas, exergy, and energy efficiencies of gases may be maximized by using secondary air injected to gasification zone under various ratios (0, 0.5, 1, and 1.5) at optimum ER of 0.195. From the results obtained, it is indicated that the chemical energy and exergy of producer gas are magnified by 5 and 10 times higher than their corresponding physical values, respectively. The cold gas, energy, and exergy efficiencies of DRS gasification are in the ranges of 22.9–55.5%, 43.7–72.4%, and 42.5–50.4%, respectively. Initially, all 3 efficiencies increase until they reach a maximum at the optimum ER of 0.195; thereafter, they decline with further increase in ER values. The injection of secondary air to gasification zone is also found to increase the cold gas, energy, and exergy efficiencies. A ratio of secondary air to primary air of 0.5 is found to be the optimum ratio for all 3 efficiencies to reach the maximum values. PMID:24672368

  15. Thermodynamics analysis of refinery sludge gasification in adiabatic updraft gasifier.

    PubMed

    Ahmed, Reem; Sinnathambi, Chandra M; Eldmerdash, Usama; Subbarao, Duvvuri

    2014-01-01

    Limited information is available about the thermodynamic evaluation for biomass gasification process using updraft gasifier. Therefore, to minimize errors, the gasification of dry refinery sludge (DRS) is carried out in adiabatic system at atmospheric pressure under ambient air conditions. The objectives of this paper are to investigate the physical and chemical energy and exergy of product gas at different equivalent ratios (ER). It will also be used to determine whether the cold gas, exergy, and energy efficiencies of gases may be maximized by using secondary air injected to gasification zone under various ratios (0, 0.5, 1, and 1.5) at optimum ER of 0.195. From the results obtained, it is indicated that the chemical energy and exergy of producer gas are magnified by 5 and 10 times higher than their corresponding physical values, respectively. The cold gas, energy, and exergy efficiencies of DRS gasification are in the ranges of 22.9-55.5%, 43.7-72.4%, and 42.5-50.4%, respectively. Initially, all 3 efficiencies increase until they reach a maximum at the optimum ER of 0.195; thereafter, they decline with further increase in ER values. The injection of secondary air to gasification zone is also found to increase the cold gas, energy, and exergy efficiencies. A ratio of secondary air to primary air of 0.5 is found to be the optimum ratio for all 3 efficiencies to reach the maximum values.

  16. Numerical simulations of solar spicules: Adiabatic and non-adiabatic studies

    NASA Astrophysics Data System (ADS)

    Kuźma, B.; Murawski, K.; Zaqarashvili, T. V.; Konkol, P.; Mignone, A.

    2017-01-01

    Aims: We aim to study the formation and evolution of solar spicules using numerical simulations of a vertical velocity pulse that is launched from the upper chromosphere. Methods: With the use of the PLUTO code, we numerically solved adiabatic and non-adiabatic magnetohydrodynamic (MHD) equations in 2D cylindrical geometry. We followed the evolution of spicules triggered by pulses that are launched in a vertical velocity component from the upper chromosphere. Then we compared the results obtained with and without non-adiabatic terms in the MHD equations. Results: Our numerical results reveal that the velocity pulse is steepened into a shock that propagates upward into the corona. The chromospheric cold and dense plasma follows the shock and rises into the corona with the mean speed of 20-25 km s-1. The nonlinear wake behind the pulse in the stratified atmosphere leads to quasi-periodic rebound shocks, which lead to quasi-periodic rising of chromospheric plasma into the corona with a period close to the acoustic cut-off period of the chromosphere. We found that the effect of non-adiabatic terms on spicule evolution is minor; the general properties of spicules such as their heights and rising-time remain slightly affected by these terms. Conclusions: In the framework of the axisymmetric model we devised, we show that the solar spicules can be triggered by the vertical velocity pulses, and thermal conduction and radiative cooling terms do not exert any significant influence on the dynamics of these spicules.

  17. K-italic-shell ionization cross sections for Al, Ti, V, Cr, Fe, Ni, Cu, and Ag by protons and oxygen ions in the energy range 0. 3--6. 4 MeV

    SciTech Connect

    Geretschlaeger, M.; Benka, O.

    1986-08-01

    Absolute K-italic-shell ionization cross sections have been measured for thin targets of Al, Ti, and Cu for protons in the energy range 0.3--2.0 MeV and for thin targets of Ti, V, Cr, Fe, Ni, Cu, and Ag for oxygen ions in the energy range 1.36--6.4 Mev. The experimental results are compared to the perturbed-stationary-state (PSS) approximation with energy-loss (E), Coulomb (C), and relativistic (R) corrections, i.e., the ECPSSR approximation (Brandt and Lapicki), to the semiclassical approximation (Laegsgaard, Andersen, and Lund), and to a theory for direct Coulomb ionization of the 1s-italicsigma molecular orbital (Montenegro and Sigaud (MS)). The proton results agree within 3% with empirical reference cross sections. Also, the ECPSSR provides best overall agreement for protons. For oxygen ions, ECPSSR and MS predict experimental results satisfactorily for scaled velocities xi> or =0.4. For lower scaled velocities, the experimental cross sections become considerably higher than theoretical predictions for Coulomb ionization. This deviation increases with increasing Z-italic/sub 1//Z/sub 2/; it cannot be explained by electron transfer to the projectile or by ionization due to target recoil atoms.

  18. On the Role of Prior Probability in Adiabatic Quantum Algorithms

    NASA Astrophysics Data System (ADS)

    Sun, Jie; Lu, Songfeng; Yang, Liping

    2016-03-01

    In this paper, we study the role of prior probability on the efficiency of quantum local adiabatic search algorithm. The following aspects for prior probability are found here: firstly, only the probabilities of marked states affect the running time of the adiabatic evolution; secondly, the prior probability can be used for improving the efficiency of the adiabatic algorithm; thirdly, like the usual quantum adiabatic evolution, the running time for the case of multiple solution states where the number of marked elements are smaller enough than the size of the set assigned that contains them can be significantly bigger than that of the case where the assigned set only contains all the marked states.

  19. Adiabatic following for a three-state quantum system

    NASA Astrophysics Data System (ADS)

    Huang, Wei; Shore, Bruce W.; Rangelov, Andon; Kyoseva, Elica

    2017-01-01

    Adiabatic time-evolution - found in various forms of adiabatic following and adiabatic passage - is often advantageous for controlled manipulation of quantum systems due to its insensitivity to deviations in the pulse shapes and timings. In this paper we discuss controlled adiabatic evolution of a three-state quantum system, a natural advance to the widespread use of two-state systems in numerous contemporary applications. We discuss, and illustrate, not only possibilities for population transfer but also for creating, with prescribed relative phase, 50:50 superpositions of two Zeeman sublevels in a letter-vee coupling linkage.

  20. Adiabatic approximation via hodograph translation and zero-curvature equations

    NASA Astrophysics Data System (ADS)

    Karasev, M. V.

    2014-04-01

    For quantum as well classical slow-fast systems, we develop a general method which allows one to compute the adiabatic invariant (approximate integral of motion), its symmetries, the adiabatic guiding center coordinates and the effective scalar Hamiltonian in all orders of a small parameter. The scheme does not exploit eigenvectors or diagonalization, but is based on the ideas of isospectral deformation and zero-curvature equations, where the role of "time" is played by the adiabatic (quantization) parameter. The algorithm includes the construction of the zero-curvature adiabatic connection and its splitting generated by averaging up to an arbitrary order in the small parameter.