Ground state spectrum of methylcyanide

NASA Astrophysics Data System (ADS)

Šimečková, Marie; Urban, Štěpán; Fuchs, Ulrike; Lewen, Frank; Winnewisser, Gisbert; Morino, Isamu; Yamada, Koichi M. T.

2004-08-01

The rotational spectrum of methylcyanide (acetonitrile) in the ground vibrational state was measured in the spectral region from 91 to 810 GHz using the Cologne and Tsukuba spectrometers operated in the Doppler-limited and sub-Doppler saturation layouts. The resolution of the saturation Lamb-dip measurements is estimated to be about 1 kHz at the best of circumstances and the measuring accuracy of 10-60 kHz depending very sensitively on the quality of the spectrum. In the cases of rotational transitions with the low quantum number J ( J<18) and with a low difference of the rotational quantum numbers J- K, the resolved or partly resolved hyperfine structures of the rotational transitions were observed. Together with the most accurate data from the literature, the newly measured experimental data were analyzed using the traditional polynomial energy formula as well as the Padè approximant for the effective rotational Hamiltonian. The resulting rotational, centrifugal distortion, and hyperfine structure spectroscopic constants were obtained with a significantly higher accuracy than the ones listed in the literature. In addition, an anomalous accidental resonance was detected between the K=14 ground state levels and the K=12, + l levels in the excited v8=1 vibrational state.

Molecular beam electric resonance study of KCN, K 13CN and KC 15N

NASA Astrophysics Data System (ADS)

van Vaals, J. J.; Leo Meerts, W.; Dymanus, A.

1984-08-01

The microwave spectra of the isotopic species K 13CN and KC 15N have been investigated by molecular beam electric resonance spectroscopy, using the seeded beam technique. For both isotopic species about 20 rotational transitions originating in the ground vibrational state were observed in the frequency range 9-38 GHz. The observed transitions were fitted to an asymmetric rotor model to determine the three rotational, as well as the five quartic and three sextic centrifugal distortion constants. The hyperfine spectrum of KCN has been unravelled with the help of microwave-microwave double-resonance techniques. One hundred and forty hyperfine transitions in 11 rotational transitions have been assigned. The hyperfine structures of K 13CN and KC 15N were also studied. For all three isotopic species the quadrupole coupling constants and some spin-rotation coupling constants could be deduced. The rotational constants of the 13C and 15N isotopically substituted species of potassium cyanide, combined with those of the normal isotopic species (determined more accurately in this work), allowed an accurate and unambiguous evaluation of the structure, which was confirmed to be T shaped. Both the effective structure of the ground vibrational state and the substitution structure were evaluated. The results for the effective structural parameters are r CN = 1.169(3) Å, r KC = 2.716(9) Å, and r KN = 2.549(9) Å. The values obtained for the principal hyperfine coupling constant eQqz(N), the angle between the CN axis and zN, and the bond length rCN indicate that in gaseous potassium cyanide the CN group can be considered as an almost unperturbed CN - ion.

The optical pumping of alkali atoms using coherent radiation from semi-conductor injection lasers and incoherent radiation from resonance lamps

NASA Technical Reports Server (NTRS)

Singh, G.

1973-01-01

An experimental study for creating population differences in the ground states of alkali atoms (Cesium 133) is presented. Studies made on GaAs-junction lasers and the achievement of population inversions among the hyperfine levels in the ground state of Cs 133 by optically pumping it with radiation from a GaAs diode laser. Laser output was used to monitor the populations in the ground state hyperfine levels as well as to perform the hyperfine pumping. A GaAs laser operated at about 77 K was used to scan the 8521 A line of Cs 133. Experiments were performed both with neon-filled and with paraflint-coated cells containing the cesium vapor. Investigations were also made for the development of the triple resonance coherent pulse technique and for the detection of microwave induced hyperfine trasistions by destroying the phase relationships produced by a radio frequency pulse. A pulsed cesium resonance lamp developed, and the lamp showed clean and reproducible switching characteristics.

Chiral effective-field theory of the nucleon spin structure

NASA Astrophysics Data System (ADS)

Pascalutsa, Vladimir

2017-01-01

I will review the recent chiral EFT calculations of the nucleon (spin) structure functions at low Q2, confronted with the Jefferson Lab measurements. The moments of the structure functions correspond with various polarizabilities, and I will explain why one of them - δLT - is especially interesting. I will also discuss how the spin structure functions at low Q enter in the atomic calculations of the hyperfine splittings and how they are impacting the ongoing experimental program at PSI (Switzerland) to measure the ground-state hyperfine splitting of muonic hydrogen. Partially supported by the Deutsche Forschungsgemeinschaft (DFG) through the Collaborative Research Center SFB 1044 [The Low-Energy Frontier of the Standard Model].

Cold Rydberg molecules

NASA Astrophysics Data System (ADS)

Raithel, Georg

2017-04-01

Cold atomic systems have opened new frontiers in atomic and molecular physics, including several types of Rydberg molecules. Three types will be reviewed. Long-range Rydberg-ground molecules, first predicted in and observed in, are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules. A classification into Hund's cases will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction of neutral Rydberg-Rydberg molecules is dipole-dipole, while for ionic Rydberg molecules it is dipole-monopole. Higher-order terms are discussed. FUNDING: NSF (PHY-1506093), NNSF of China (61475123).

The pure rotational spectra of the open-shell diatomic molecules PbI and SnI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evans, Corey J., E-mail: cje8@le.ac.uk, E-mail: nick.walker@newcastle.ac.uk; Needham, Lisa-Maria E.; Walker, Nicholas R., E-mail: cje8@le.ac.uk, E-mail: nick.walker@newcastle.ac.uk

2015-12-28

Pure rotational spectra of the ground electronic states of lead monoiodide and tin monoiodide have been measured using a chirped pulsed Fourier transform microwave spectrometer over the 7-18.5 GHz region for the first time. Each of PbI and SnI has a X {sup 2}Π{sub 1/2} ground electronic state and may have a hyperfine structure that aids the determination of the electron electric dipole moment. For each species, pure rotational transitions of a number of different isotopologues and their excited vibrational states have been assigned and fitted. A multi-isotopologue Dunham-type analysis was carried out on both species producing values for Y{submore » 01}, Y{sub 02}, Y{sub 11}, and Y{sub 21}, along with Λ-doubling constants, magnetic hyperfine constants and nuclear quadrupole coupling constants. The Born-Oppenheimer breakdown parameters for Pb have been evaluated and the parameter rationalized in terms of finite nuclear field effects. Analysis of the bond lengths and hyperfine interaction indicates that the bonding in both PbI and SnI is ionic in nature. Equilibrium bond lengths have been evaluated for both species.« less

Single-resonance optical pumping spectroscopy and application in dressed-state measurement with atomic vapor cell at room temperature.

PubMed

Liang, Qiangbing; Yang, Baodong; Zhang, Tiancai; Wang, Junmin

2010-06-21

By monitoring the transmission of probe laser beam (also served as coupling laser beam) which is locked to a cycling hyperfine transition of cesium D(2) line, while pumping laser is scanned across cesium D(1) or D(2) lines, the single-resonance optical pumping (SROP) spectra are obtained with atomic vapor cell. The SROP spectra indicate the variation of the zero-velocity atoms population of one hyperfine fold of ground state, which is optically pumped into another hyperfine fold of ground state by pumping laser. With the virtue of Doppler-free linewidth, high signal-to-noise ratio (SNR), flat background and elimination of crossover resonance lines (CRLs), the SROP spectra with atomic vapor cell around room temperature can be employed to measure dressed-state splitting of ground state, which is normally detected with laser-cooled atomic sample only, even if the dressed-state splitting is much smaller than the Doppler-broaden linewidth at room temperature.

Calculation of the spin-polarized electronic structure of an interstitial iron impurity in silicon

NASA Astrophysics Data System (ADS)

Katayama-Yoshida, H.; Zunger, Alex

1985-06-01

We apply our self-consistent, all-electron, spin-polarized Green's-function method within an impurity-centered, dynamic basis set to study the interstitial iron impurity in silicon. We use two different formulations of the interelectron interactions: the local-spin-density (LSD) formalism and the self-interaction-corrected (SIC) local-spin-density (SIC-LSD) formalism. We find that the SIC-LSD approach is needed to obtain the correct high-spin ground state of Si:Fe+. We propose a quantitative explanation to the observed donor ionization energy and the high-spin ground states for Si:Fe+ within the SIC-LSD approach. For both Si:Fe0 and Si:Fe+, this approach leads to a hyperfine field, contact spin density, and ionization energy in better agreement with experiments than the simple LSD approach. The apparent dichotomy between the covalently delocalized nature of Si:Fe as suggested on the one hand by its reduced hyperfine field (relative to the free atom) and extended spin density and by the occurrence of two closely spaced, stable charge states (within 0.4 eV) and on the other hand by the atomically localized picture (suggested, for example, by the stability of a high-spin, ground-state configuration) is resolved. We find a large reduction in the hyperfine field and contact spin density due to the covalent hybridization between the impurity 3d orbitals and the tails of the delocalized sp3 hybrid orbitals of the surrounding silicon atoms. Using the calculated results, we discuss (i) the underlying mechanism for the stability and plurality of charged states, (ii) the covalent reduction in the hyperfine field, (iii) the remarkable constancy of the impurity Mössbauer isomer shift for different charged states, (iv) comparison with the multiple charged states in ionic crystals, and (v) some related speculation about the mechanism of (Fe2+/Fe3+) oxidation-reduction ionizations in heme proteins and electron-transporting biological systems.

Fourier transform millimeter-wave spectroscopy of the ethyl radical in the electronic ground state.

PubMed

Kim, Eunsook; Yamamoto, Satoshi

2004-02-15

The pure rotational spectrum of the ethyl radical (C2H5) has been detected for the first time with the Fourier transform millimeter-wave spectrometer. The ethyl radical is produced by discharging the C2H5I gas diluted in Ar. The 1(01)-0(00) rotational transition of the ethyl radical is observed in the frequency range from 43,680 to 43,780 MHz. The observed spectrum shows a very complicated pattern of the fine and hyperfine structures of a doublet radical with the nuclear spins of five protons. The fine and hyperfine components are assigned with the aid of measurements of the Zeeman splittings. As a result, the 22 lines are ascribed to the transitions in the ground vibronic state (A2"). The rotational constant, the spin-rotation interaction constant, and hyperfine interaction constants are determined by the least-squares fit. The Fermi contact term of the alpha-proton is determined to be -64.1654 MHz in the gas phase, indicating that the structure of the -CH2 is essentially planar. The present rotational spectroscopic study further supports that the methyl group of the ethyl radical can be regarded as a nearly free internal rotor with a low energy barrier. A few unassigned lines still remain, which may be vibrational satellites of the internal rotation mode. Copyright 2004 American Institute of Physics

Hyperfine rather than spin splittings dominate the fine structure of the B (4)Σ(-)-X (4)Σ(-) bands of AlC.

PubMed

Clouthier, Dennis J; Kalume, Aimable

2016-01-21

Laser-induced fluorescence and wavelength resolved emission spectra of the B (4)Σ(-)-X (4)Σ(-) band system of the gas phase cold aluminum carbide free radical have been obtained using the pulsed discharge jet technique. The radical was produced by electron bombardment of a precursor mixture of trimethylaluminum in high pressure argon. High resolution spectra show that each rotational line of the 0-0 and 1-1 bands of AlC is split into at least three components, with very similar splittings and intensities in both the P- and R-branches. The observed structure was reproduced by assuming bβS magnetic hyperfine coupling in the excited state, due to a substantial Fermi contact interaction of the unpaired electron in the aluminum 3s orbital. Rotational analysis has yielded ground and excited state equilibrium bond lengths in good agreement with the literature and our own ab initio values. Small discrepancies in the calculated intensities of the hyperfine lines suggest that the upper state spin-spin constant λ' is of the order of ≈ 0.025-0.030 cm(-1).

Internal state control of a dense sample of ultracold 23Na87Rb molecules

NASA Astrophysics Data System (ADS)

Ye, Xin; Guo, Mingyang; He, Junyu; Wang, Dajun; Quemener, Goulven; Gonzalez-Martinez, Maykel; Dulieu, Oliver

2017-04-01

We report the optimized production of ultracold 23Na87Rb molecules with completely controlled population distribution among internal states. Starting from a sample of 104 weakly bound Feshbach molecules, we achieved a hyperfine-structure-resolved STIRAP transfer to the ground state with an efficiency up to 95%. By tuning the frequency difference between the Raman lasers and applying an additional microwave signal, we realized the preparation of NaRb samples in different vibrational, rotational, and hyperfine levels. Based on this achievement, some results on molecular collisions with a range of possible loss channels will also be reported. This work was supported by the French ANR/Hong Kong RGC COPOMOL project (Grant No. A-CUHK403/13), the RGC General Research Fund (Grant No. CUHK14301815).

Hyperfine quenching of the 2s2 2p5 3 s3P2 state of Ne-like ions

NASA Astrophysics Data System (ADS)

Safronova, U. I.; Stafford, A.; Safronova, A. S.

2017-04-01

The many-body perturbation theory (RMBPT) is used to calculate energies and multipole matrix elements to evaluate hyperfine quenching of the 2s2 2p5 3 s 3P2 state in Ne-like ions. In particular, the 3P2 excited state decays to the 1S0 ground state by M2 emission, while both 1P1 and 3P1 states decay to the ground-state by E1 emission, which is substantially faster. For odd-A nuclei, the hyperfine interaction induces admixtures of 3P1 and 1P1 states into the 3P2 state, resulting in an increase of the 3P2 transition rate and a corresponding reduction of the 3P2 lifetime. We consider 22 Ne like ions with Z = 14 - 94 and nuclear moment I =1/2. We found that the largess hyperfine quenching contribution by a factor of 2 are for Ne-like 31P and 203Tl. The smallest (less than 1%) induced contribution are the following Ne-like ions: 57Fe, 107Ag, 109Ag, 183W, and 187Os ions. For another 15 Ne-like ions the hyperfine quenching contribution is between 15% and 35%. Applications to x-ray line polarization of Ne-like lines is considered. This work is supported by the Department of Energy, National Nuclear Security Administration, under Award Number DE-NA0002954.

Charge radii and electromagnetic moments of At-211195

NASA Astrophysics Data System (ADS)

Cubiss, J. G.; Barzakh, A. E.; Seliverstov, M. D.; Andreyev, A. N.; Andel, B.; Antalic, S.; Ascher, P.; Atanasov, D.; Beck, D.; Bieroń, J.; Blaum, K.; Borgmann, Ch.; Breitenfeldt, M.; Capponi, L.; Cocolios, T. E.; Day Goodacre, T.; Derkx, X.; De Witte, H.; Elseviers, J.; Fedorov, D. V.; Fedosseev, V. N.; Fritzsche, S.; Gaffney, L. P.; George, S.; Ghys, L.; Heßberger, F. P.; Huyse, M.; Imai, N.; Kalaninová, Z.; Kisler, D.; Köster, U.; Kowalska, M.; Kreim, S.; Lane, J. F. W.; Liberati, V.; Lunney, D.; Lynch, K. M.; Manea, V.; Marsh, B. A.; Mitsuoka, S.; Molkanov, P. L.; Nagame, Y.; Neidherr, D.; Nishio, K.; Ota, S.; Pauwels, D.; Popescu, L.; Radulov, D.; Rapisarda, E.; Revill, J. P.; Rosenbusch, M.; Rossel, R. E.; Rothe, S.; Sandhu, K.; Schweikhard, L.; Sels, S.; Truesdale, V. L.; Van Beveren, C.; Van den Bergh, P.; Wakabayashi, Y.; Van Duppen, P.; Wendt, K. D. A.; Wienholtz, F.; Whitmore, B. W.; Wilson, G. L.; Wolf, R. N.; Zuber, K.

2018-05-01

Hyperfine-structure parameters and isotope shifts of At-211195 have been measured for the first time at CERN-ISOLDE, using the in-source resonance-ionization spectroscopy method. The hyperfine structures of isotopes were recorded using a triad of experimental techniques for monitoring the photo-ion current. The Multi-Reflection Time-of-Flight Mass Spectrometer, in connection with a high-resolution electron multiplier, was used as an ion-counting setup for isotopes that either were affected by strong isobaric contamination or possessed a long half-life; the ISOLDE Faraday cups were used for cases with high-intensity beams; and the Windmill decay station was used for short-lived, predominantly α -decaying nuclei. The electromagnetic moments and changes in the mean-square charge radii of the astatine nuclei have been extracted from the measured hyperfine-structure constants and isotope shifts. This was only made possible by dedicated state-of-the-art large-scale atomic computations of the electronic factors and the specific mass shift of atomic transitions in astatine that are needed for these extractions. By comparison with systematics, it was possible to assess the reliability of the results of these calculations and their ascribed uncertainties. A strong deviation in the ground-state mean-square charge radii of the lightest astatine isotopes, from the trend of the (spherical) lead isotopes, is interpreted as the result of an onset of deformation. This behavior bears a resemblance to the deviation observed in the isotonic polonium isotopes. Cases for shape coexistence have been identified in At,199197, for which a significant difference in the charge radii for ground (9 /2- ) and isomeric (1 /2+ ) states has been observed.

Coherent Control of Ground State NaK Molecules

NASA Astrophysics Data System (ADS)

Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin

2016-05-01

Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE

High-resolution molecular-beam spectroscopy of NaCN and Na 13CN

NASA Astrophysics Data System (ADS)

van Vaals, J. J.; Meerts, W. Leo; Dymanus, A.

The sodium cyanide molecule was studied by molecular-beam electric-resonance spectroscopy in the microwave region. We used the seeded-beam technique to produce a supersonic beam with strong translational, rotational and vibrational cooling. In the frequency range 9.5-40 GHz we observed and identified for NaCN 186 and for Na 13CN 107 hyperfine transitions in 20 and 16 rotational transitions, respectively, all in the ground vibrational state. The rotational, the five quartic and three sextic centrifugal distortion constants of NaCN are: A″ = 57921.954(7) MHz; B″ = 8369.312(2) MHz, C″ = 7272.712(2) MHz. All quadrupole and several spin-rotation coupling constants for the hyperfine interaction were evaluated. The quadrupole coupling constants (in MHz) for NaCN are: eQq12(Na) = -5.344(5), eQq12 = 2.397(7). eQq12(N) = 2.148(4), eQq12(N) = -4.142(5). From these constants and those of Na 13CN we have determined the principal components of the quadrupole coupling tensor for potassium and nitrogen. The structure of sodium cyanide evaluated from the rotational constants of NaCN and Na 13CN was found to be T shaped, similar to the structure of KCN but completely different from the linear isocyanide configuration of LiNC. The effective structural parameters for sodium cyanide in the ground vibrational state are: rCN = 1.170(4) Å, rNaC = 2.379(15) Å, rN12N = 2.233(15) Å, in gratifying agreement with ab initio calculations. Both the geometrical structure and the hyperfine coupling justify the conclusion that the CN group in gaseous sodium cyanide approximately can be considered as a free CN - ion.

Accurate determination of the fine-structure intervals in the 3P ground states of C-13 and C-12 by far-infrared laser magnetic resonance

NASA Technical Reports Server (NTRS)

Cooksy, A. L.; Saykally, R. J.; Brown, J. M.; Evenson, K. M.

1986-01-01

Accurate values are presented for the fine-structure intervals in the 3P ground state of neutral atomic C-12 and C-13 as obtained from laser magnetic resonance spectroscopy. The rigorous analysis of C-13 hyperfine structure, the measurement of resonant fields for C-12 transitions at several additional far-infrared laser frequencies, and the increased precision of the C-12 measurements, permit significant improvement in the evaluation of these energies relative to earlier work. These results will expedite the direct and precise measurement of these transitions in interstellar sources and should assist in the determination of the interstellar C-12/C-13 abundance ratio.

Magnetic properties and hyperfine interactions in Cr{sub 8}, Cr{sub 7}Cd, and Cr{sub 7}Ni molecular rings from {sup 19}F-NMR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bordonali, L.; Borsa, F.; Consorzio INSTM, Via Giusti 9, I-50121 Firenze

2014-04-14

A detailed experimental investigation of the {sup 19}F nuclear magnetic resonance is made on single crystals of the homometallic Cr{sub 8} antiferromagnetic molecular ring and heterometallic Cr{sub 7}Cd and Cr{sub 7}Ni rings in the low temperature ground state. Since the F{sup −} ion is located midway between neighboring magnetic metal ions in the ring, the {sup 19}F-NMR spectra yield information about the local electronic spin density and {sup 19}F hyperfine interactions. In Cr{sub 8}, where the ground state is a singlet with total spin S{sub T} = 0, the {sup 19}F-NMR spectra at 1.7 K and low external magnetic fieldmore » display a single narrow line, while when the magnetic field is increased towards the first level crossing field, satellite lines appear in the {sup 19}F-NMR spectrum, indicating a progressive increase in the Boltzmann population of the first excited state S{sub T} = 1. In the heterometallic rings, Cr{sub 7}Cd and Cr{sub 7}Ni, whose ground state is magnetic with S{sub T} = 3/2 and S{sub T} = 1/2, respectively, the {sup 19}F-NMR spectrum has a complicated structure which depends on the strength and orientation of the magnetic field, due to both isotropic and anisotropic transferred hyperfine interactions and classical dipolar interactions. From the {sup 19}F-NMR spectra in single crystals we estimated the transferred hyperfine constants for both the F{sup −}-Ni{sup 2+} and the F{sup −}-Cd{sup 2+} bonds. The values of the hyperfine constants compare well to the ones known for F{sup −}-Ni{sup 2+} in KNiF{sub 3} and NiF{sub 2} and for F{sup −}-Cr{sup 3+} in K{sub 2}NaCrF{sub 6}. The results are discussed in terms of hybridization of the 2s, 2p orbitals of the F{sup −} ion and the d orbitals of the magnetic ion. Finally, we discuss the implications of our results for the electron-spin decoherence.« less

Cold Rydberg molecules

NASA Astrophysics Data System (ADS)

Raithel, Georg; Zhao, Jianming

2017-04-01

Cold atomic systems have opened new frontiers at the interface of atomic and molecular physics. These include research on novel types of Rydberg molecules. Three types of molecules will be reviewed. Long-range, homonuclear Rydberg molecules, first predicted in [1] and observed in [2], are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium [3]). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules [3]. A classification into Hund's cases [3, 4, 5] will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction term of neutral Rydberg-Rydberg molecules is between two dipoles, while for ionic Rydberg molecules it is between a dipole and a monopole. NSF (PHY-1506093), NNSF of China (61475123).

Velocity modulation spectroscopy of molecular ions II: The millimeter/submillimeter-wave spectrum of TiF + ( X3Φr)

NASA Astrophysics Data System (ADS)

Halfen, D. T.; Ziurys, L. M.

2006-11-01

The pure rotational spectrum of the molecular ion TiF + in its 3Φr ground state has been measured in the range 327-542 GHz using millimeter-wave direct absorption techniques combined with velocity modulation spectroscopy. TiF + was made in an AC discharge from a mixture of TiCl 4, F 2 in He, and argon. Ten transitions of this ion were recorded. In every transition, fluorine hyperfine interactions, as well as the fine structure splittings, were resolved. The fine structure pattern was found to be regular with almost equal spacing in frequency between the three spin components, in contrast to TiCl +, which is perturbed in the ground state. The data were fit with a case ( a) Hamiltonian and rotational, fine structure, and hyperfine constants were determined. The bond length established for TiF +, r0 = 1.7775 Å, was found to be shorter than that of TiF, r0 = 1.8342 Å—also established from mm-wave data. The hyperfine parameters determined are consistent with a δ1π1 electron configuration with the electrons primarily located on the titanium nucleus. The nuclear spin-orbit constant a indicates that the unpaired electrons are closer to the fluorine nucleus in TiF + relative to TiF, as expected with the decrease in bond length for the ion. The shorter bond distance is thought to arise from increased charge on the titanium nucleus as a result of a Ti 2+F - configuration. A similar decrease in bond length was found for TiCl + relative to TiCl.

The pure rotational spectrum of TiF (X 4Φr): 3d transition metal fluorides revisited

NASA Astrophysics Data System (ADS)

Sheridan, P. M.; McLamarrah, S. K.; Ziurys, L. M.

2003-11-01

The pure rotational spectrum of TiF in its X 4Φr (v=0) ground state has been measured using millimeter/sub-millimeter wave direct absorption techniques in the range 140-530 GHz. In ten out of the twelve rotational transitions recorded, all four spin-orbit components were observed, confirming the 4Φr ground state assignment. Additional small splittings were resolved in several of the spin components in lower J transitions, which appear to arise from magnetic hyperfine interactions of the 19F nucleus. In contrast, no evidence for Λ-doubling was seen in the data. The rotational transitions of TiF were analyzed using a case (a) Hamiltonian, resulting in the determination of rotational and fine structure constants, as well as hyperfine parameters for the fluorine nucleus. The data were readily fit in a case (a) basis, indicating strong first order spin-orbit coupling and minimal second-order effects, as also evidenced by the small value of λ, the spin-spin parameter. Moreover, only one higher order term, η, the spin-orbit/spin-spin interaction term, was needed in the analysis, again suggesting limited perturbations in the ground state. The relative values of the a, b, and c hyperfine constants indicate that the three unpaired electrons in this radical lie in orbitals primarily located on the titanium atom and support the molecular orbital picture of TiF with a σ1δ1π1 single electron configuration. The bond length of TiF (1.8342 Å) is significantly longer than that of TiO, suggesting that there are differences in the bonding between 3d transition metal fluorides and oxides.

Theoretical hyperfine structures of 19F i and 17O i

NASA Astrophysics Data System (ADS)

Aourir, Nouria; Nemouchi, Messaoud; Godefroid, Michel; Jönsson, Per

2018-03-01

Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the 2 p5P2o , 2 p4(3P ) 3 s 4P , 2 p4(3P ) 3 s 2P , and 2 p4(3P ) 3 p 4So states of 19F i to determine their hyperfine constants. Several computing strategies are considered to investigate electron correlation and relativistic effects. High-order correlation contributions are included in MCHF calculations based on single and double multireference expansions. The largest components of the single reference MCHF wave functions are selected to define the multireference (MR) sets. In this scheme, relativistic corrections are evaluated in the Breit-Pauli approximation. A similar strategy is used for the calculation of MCDHF relativistic wave functions and hyperfine parameters. While correlation and relativistic corrections are found to be rather small for the ground state, we highlight large relativistic effects on the hyperfine constant A3 /2 of 2 p4(3P ) 3 p 4So and, to a lesser extent, on A1 /2 of 2 p4(3P ) 3 s 4P . As expected for such a light system, electron correlation effects dominate over relativity in the calculation of the hyperfine interaction of all other levels considered. We also revisit the hyperfine constants of 2 p3(4S ) 3 s S5o and 2 p3(4S ) 3 p 5P in 17O using similar strategies. The results are found to be in excellent agreement with experiment.

Theoretical research on the spin-Hamiltonian parameters of the rhombic W5+ centers in CaWO4:Y3+ crystal

NASA Astrophysics Data System (ADS)

Mei, Yang; Wei, Cheng-Fu; Zheng, Wen-Chen

2016-02-01

Detailed theoretical calculations for the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) of the rhombic W5+ center in CaWO4:Y3+ crystal are performed by using the high-order perturbation formulas for d1 ions in rhombic tetrahedral clusters with the ground state |dz2>. These formulas consist of the contributions from two mechanisms, the crystal-field (CF) mechanism connected with CF excited states in the vastly-used CF theory and the frequently-neglected charge-transfer (CT) mechanism related to CT excited states. The calculated results agree well with the experimental values. The calculations indicate that for W5+ ion (or other high valence state dn ions) in crystals, the model calculations of spin-Hamiltonian parameters should take both the CF and CT mechanisms into account. The signs of hyperfine structure constants Ai are suggested and the forming (or defect model) of rhombic W5+ center in CaWO4:Y3+ crystal is confirmed from the calculations.

First determination of ground state electromagnetic moments of Fe 53

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, A. J.; Minamisono, K.; Rossi, D. M.

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

First determination of ground state electromagnetic moments of Fe 53

DOE PAGES

Miller, A. J.; Minamisono, K.; Rossi, D. M.; ...

2017-11-16

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

The millimeter-wave spectrum of the MgH and MgD radicals

NASA Technical Reports Server (NTRS)

Ziurys, L. M.; Barclay, W. L., Jr.; Anderson, M. A.

1993-01-01

The pure rotational spectrum of MgH radical (X 2 Sigma (+)) in its ground state v = 0 and v = 1 vibrational modes has been observed in the laboratory using millimeter/submillimeter direct absorption spectroscopy. The rotational spectra of two isotopically substituted species, MgD and (Mg-26)H, have been detected as well. All six hyperfine components of the N = 0 -1 transition of MgH in its v = 0 and v = 1 states have been directly measured to an accuracy of +/-50 kHz, and the five components have been observed for (Mg-26)H. The N = 0 +/-1 and N = 1 -2 transitions of MgD have also been detected. Rotational, fine structure, and hyperfine constants were determined for all species from a nonlinear least-squared fit to the data using a 2 Sigma Hamiltonian.

Parallel Low-Loss Measurement of Multiple Atomic Qubits

NASA Astrophysics Data System (ADS)

Kwon, Minho; Ebert, Matthew F.; Walker, Thad G.; Saffman, M.

2017-11-01

We demonstrate low-loss measurement of the hyperfine ground state of rubidium atoms by state dependent fluorescence detection in a dipole trap array of five sites. The presence of atoms and their internal states are minimally altered by utilizing circularly polarized probe light and a strictly controlled quantization axis. We achieve mean state detection fidelity of 97% without correcting for imperfect state preparation or background losses, and 98.7% when corrected. After state detection and correction for background losses, the probability of atom loss due to the state measurement is <2 % and the initial hyperfine state is preserved with >98 % probability.

Molecules in high spin states: The millimeter and submillimeter spectrum of the MnS radical (X 6Sigma+)

NASA Astrophysics Data System (ADS)

Thompsen, J. M.; Brewster, M. A.; Ziurys, L. M.

2002-06-01

The pure rotational spectrum of MnS (v=0) in its X 6Sigma+ ground state has been recorded using millimeter and submillimeter direct absorption techniques in the range 160-502 GHz. MnS was synthesized in the gas phase by the reaction of manganese vapor and CS2 in a high-temperature Broida-type oven. Fourteen rotational transitions for this radical were measured, each consisting of six fine-structure components. In the lower rotational lines, hyperfine structure, arising from the 55Mn nuclear spin of 5/2, was also resolved in each spin component. These data were analyzed using a case (b) Hamiltonian, and rotational, fine structure, and hyperfine parameters determined for MnS. In the analysis, the third-order correction to the spin-rotation interaction, gammaS, and the fourth-order spin-spin coupling term, theta, were found necessary for an acceptable fit. The hyperfine constants determined suggest that MnS is more covalent than MnO, but more ionic than MnH. There additionally appears to be considerable sdsigma hybridization in molecular orbital formation for this molecule. Bond lengths of the 3d transition-metal sulfides were compared as well, and those of MnS, CuS, and TiS do not follow the trend of their oxide analogs. This result indicates that there are significant bonding differences between transition-metal sulfides and transition-metal oxides.

Hyperfine interaction in K 2Ba[Fe(NO 2) 6

NASA Astrophysics Data System (ADS)

Padmakumar, K.; Manoharan, P. T.

2000-04-01

Magnetic hyperfine splitting observed in the low temperature Mössbauer spectrum of potassium barium hexanitro ferrate(II), in the absence of any external field, is attributed to the 5T 2g state of the central metal atom further split into a ground 5E g state and a first excited 5B 2g state under a distorted octahedral symmetry in contrast to the earlier prediction of 1A 1g ground state on the basis of room temperature Mössbauer spectral and other properties. The central iron atom is co-ordianted to six nitrito groups (NO 2-), having an oxidation state of +2. The temperature dependence of Mössbauer spectra is explained on the basis of electronic relaxation among the spin-orbit coupled levels of the 5E g ground state. Various kinds of electronic relaxation mechanisms have been compared to explain the proposed mechanism. The observed temperature dependent spectra with varying internal magnetic field and line width can be explained by simple spin lattice relaxation.

Density functional calculations of (55)Mn, (14)N and (13)C electron paramagnetic resonance parameters support an energetically feasible model system for the S(2) state of the oxygen-evolving complex of photosystem II.

PubMed

Schinzel, Sandra; Schraut, Johannes; Arbuznikov, Alexei V; Siegbahn, Per E M; Kaupp, Martin

2010-09-10

Metal and ligand hyperfine couplings of a previously suggested, energetically feasible Mn(4)Ca model cluster (SG2009(-1)) for the S(2) state of the oxygen-evolving complex (OEC) of photosystem II (PSII) have been studied by broken-symmetry density functional methods and compared with other suggested structural and spectroscopic models. This was carried out explicitly for different spin-coupling patterns of the S=1/2 ground state of the Mn(III)(Mn(IV))(3) cluster. By applying spin-projection techniques and a scaling of the manganese hyperfine couplings, computation of the hyperfine and nuclear quadrupole coupling parameters allows a direct evaluation of the proposed models in comparison with data obtained from the simulation of EPR, ENDOR, and ESEEM spectra. The computation of (55)Mn hyperfine couplings (HFCs) for SG2009(-1) gives excellent agreement with experiment. However, at the current level of spin projection, the (55)Mn HFCs do not appear sufficiently accurate to distinguish between different structural models. Yet, of all the models studied, SG2009(-1) is the only one with the Mn(III) site at the Mn(C) center, which is coordinated by histidine (D1-His332). The computed histidine (14)N HFC anisotropy for SG2009(-1) gives much better agreement with ESEEM data than the other models, in which Mn(C) is an Mn(IV) site, thus supporting the validity of the model. The (13)C HFCs of various carboxylates have been compared with (13)C ENDOR data for PSII preparations with (13)C-labelled alanine.

Stabilized 1762 nm Laser for Barium Ion Qubit Readout via Adiabatic Passage

NASA Astrophysics Data System (ADS)

Salacka, Joanna

2008-05-01

Trapped ions are one of the most promising candidates for the implementation of quantum computation. We are trapping single ions of Ba^137 to serve as our qubit, because the hyperfine structure of its ground state and its various visible-wavelength transitions make it favorable for quantum computation. The two hyperfine ground levels will serve as our |1> and |0> qubit states. The readout of the qubit will be accomplished by first selectively shelving the ion directly to the metastable 5D5/2 state using a 1762 nm narrow band fiber laser. Next, the cooling and repumping lasers are turned on and the fluorescence of the ion is measured. Since the 5D5/2 state is decoupled from the laser cooling transitions, the ion will remain dark when shelved. Thus if fluorescence is seen we know that the qubit was in the |0> state, and if no fluorescence is seen it was in the |1> state. The laser is actively stabilized to a temperature-controlled, high-finesse 1.76 um Zerodur optical cavity. The shelving to the 5D5/2 state is most efficiently achieved with adiabatic passage, which requires a smooth scan of the laser frequency across the transition resonance. To accomplish this, the laser frequency is modulated by an AOM driven by a smooth frequency sweep of adjustable amplitude and duration.

High precision hyperfine measurements in Bismuth challenge bound-state strong-field QED

NASA Astrophysics Data System (ADS)

Ullmann, Johannes; Andelkovic, Zoran; Brandau, Carsten; Dax, Andreas; Geithner, Wolfgang; Geppert, Christopher; Gorges, Christian; Hammen, Michael; Hannen, Volker; Kaufmann, Simon; König, Kristian; Litvinov, Yuri A.; Lochmann, Matthias; Maaß, Bernhard; Meisner, Johann; Murböck, Tobias; Sánchez, Rodolfo; Schmidt, Matthias; Schmidt, Stefan; Steck, Markus; Stöhlker, Thomas; Thompson, Richard C.; Trageser, Christian; Vollbrecht, Jonas; Weinheimer, Christian; Nörtershäuser, Wilfried

2017-05-01

Electrons bound in highly charged heavy ions such as hydrogen-like bismuth 209Bi82+ experience electromagnetic fields that are a million times stronger than in light atoms. Measuring the wavelength of light emitted and absorbed by these ions is therefore a sensitive testing ground for quantum electrodynamical (QED) effects and especially the electron-nucleus interaction under such extreme conditions. However, insufficient knowledge of the nuclear structure has prevented a rigorous test of strong-field QED. Here we present a measurement of the so-called specific difference between the hyperfine splittings in hydrogen-like and lithium-like bismuth 209Bi82+,80+ with a precision that is improved by more than an order of magnitude. Even though this quantity is believed to be largely insensitive to nuclear structure and therefore the most decisive test of QED in the strong magnetic field regime, we find a 7-σ discrepancy compared with the theoretical prediction.

High precision hyperfine measurements in Bismuth challenge bound-state strong-field QED.

PubMed

Ullmann, Johannes; Andelkovic, Zoran; Brandau, Carsten; Dax, Andreas; Geithner, Wolfgang; Geppert, Christopher; Gorges, Christian; Hammen, Michael; Hannen, Volker; Kaufmann, Simon; König, Kristian; Litvinov, Yuri A; Lochmann, Matthias; Maaß, Bernhard; Meisner, Johann; Murböck, Tobias; Sánchez, Rodolfo; Schmidt, Matthias; Schmidt, Stefan; Steck, Markus; Stöhlker, Thomas; Thompson, Richard C; Trageser, Christian; Vollbrecht, Jonas; Weinheimer, Christian; Nörtershäuser, Wilfried

2017-05-16

Electrons bound in highly charged heavy ions such as hydrogen-like bismuth 209 Bi 82+ experience electromagnetic fields that are a million times stronger than in light atoms. Measuring the wavelength of light emitted and absorbed by these ions is therefore a sensitive testing ground for quantum electrodynamical (QED) effects and especially the electron-nucleus interaction under such extreme conditions. However, insufficient knowledge of the nuclear structure has prevented a rigorous test of strong-field QED. Here we present a measurement of the so-called specific difference between the hyperfine splittings in hydrogen-like and lithium-like bismuth 209 Bi 82+,80+ with a precision that is improved by more than an order of magnitude. Even though this quantity is believed to be largely insensitive to nuclear structure and therefore the most decisive test of QED in the strong magnetic field regime, we find a 7-σ discrepancy compared with the theoretical prediction.

High precision hyperfine measurements in Bismuth challenge bound-state strong-field QED

PubMed Central

Ullmann, Johannes; Andelkovic, Zoran; Brandau, Carsten; Dax, Andreas; Geithner, Wolfgang; Geppert, Christopher; Gorges, Christian; Hammen, Michael; Hannen, Volker; Kaufmann, Simon; König, Kristian; Litvinov, Yuri A.; Lochmann, Matthias; Maaß, Bernhard; Meisner, Johann; Murböck, Tobias; Sánchez, Rodolfo; Schmidt, Matthias; Schmidt, Stefan; Steck, Markus; Stöhlker, Thomas; Thompson, Richard C.; Trageser, Christian; Vollbrecht, Jonas; Weinheimer, Christian; Nörtershäuser, Wilfried

2017-01-01

Electrons bound in highly charged heavy ions such as hydrogen-like bismuth 209Bi82+ experience electromagnetic fields that are a million times stronger than in light atoms. Measuring the wavelength of light emitted and absorbed by these ions is therefore a sensitive testing ground for quantum electrodynamical (QED) effects and especially the electron–nucleus interaction under such extreme conditions. However, insufficient knowledge of the nuclear structure has prevented a rigorous test of strong-field QED. Here we present a measurement of the so-called specific difference between the hyperfine splittings in hydrogen-like and lithium-like bismuth 209Bi82+,80+ with a precision that is improved by more than an order of magnitude. Even though this quantity is believed to be largely insensitive to nuclear structure and therefore the most decisive test of QED in the strong magnetic field regime, we find a 7-σ discrepancy compared with the theoretical prediction. PMID:28508892

Fine- and hyperfine-structure effects in molecular photoionization. I. General theory and direct photoionization.

PubMed

Germann, Matthias; Willitsch, Stefan

2016-07-28

We develop a model for predicting fine- and hyperfine intensities in the direct photoionization of molecules based on the separability of electron and nuclear spin states from vibrational-electronic states. Using spherical tensor algebra, we derive highly symmetrized forms of the squared photoionization dipole matrix elements from which we derive the salient selection and propensity rules for fine- and hyperfine resolved photoionizing transitions. Our theoretical results are validated by the analysis of the fine-structure resolved photoelectron spectrum of O2 reported by Palm and Merkt [Phys. Rev. Lett. 81, 1385 (1998)] and are used for predicting hyperfine populations of molecular ions produced by photoionization.

The Submillimeter Spectrum of MnH and MnD (X7Σ+)

NASA Astrophysics Data System (ADS)

Halfen, D. T.; Ziurys, L. M.

2008-01-01

The submillimeter-wave spectrum of the MnH and MnD radicals in their 7Σ+ ground states has been measured in the laboratory using direct absorption techniques. These species were created in the gas phase by the reaction of manganese vapor, produced in a Broida-type oven, with either H2 or D2 gas in the presence of a DC discharge. The N = 0 → 1 transition of MnH near 339 GHz was recorded, which consisted of multiple hyperfine components arising from both the manganese and hydrogen nuclear spins. The N = 2 → 3 transition of MnD near 517 GHz was measured as well, but in this case only the manganese hyperfine interactions were resolved. Both data sets were analyzed with a Hund's case b Hamiltonian, and rotational, fine structure, magnetic hyperfine, and electric quadrupole constants have been determined for the two manganese species. An examination of the magnetic hyperfine constants shows that MnH is primarily an ionic species, but has more covalent character than MnF. MnH is a good candidate species for astronomical searches with Herschel, particularly toward material associated with luminous blue variable stars.

First determination of ground state electromagnetic moments of 53Fe

NASA Astrophysics Data System (ADS)

Miller, A. J.; Minamisono, K.; Rossi, D. M.; Beerwerth, R.; Brown, B. A.; Fritzsche, S.; Garand, D.; Klose, A.; Liu, Y.; Maaß, B.; Mantica, P. F.; Müller, P.; Nörtershäuser, W.; Pearson, M. R.; Sumithrarachchi, C.

2017-11-01

The hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum of the 3 d64 s25D4↔3 d64 s 4 p 5F5 transition, measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ =-0.65 (1 ) μN and Q =+35 (15 ) e2fm2 , respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental values agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full f p shell model space, which support the soft nature of the 56Ni nucleus.

Spin-interaction effects for ultralong-range Rydberg molecules in a magnetic field

NASA Astrophysics Data System (ADS)

Hummel, Frederic; Fey, Christian; Schmelcher, Peter

2018-04-01

We investigate the fine and spin structure of ultralong-range Rydberg molecules exposed to a homogeneous magnetic field. Each molecule consists of a 87Rb Rydberg atom the outer electron of which interacts via spin-dependent s - and p -wave scattering with a polarizable 87Rb ground-state atom. Our model includes also the hyperfine structure of the ground-state atom as well as spin-orbit couplings of the Rydberg and ground-state atom. We focus on d -Rydberg states and principal quantum numbers n in the vicinity of 40. The electronic structure and vibrational states are determined in the framework of the Born-Oppenheimer approximation for varying field strengths ranging from a few up to hundred Gauss. The results show that the interplay between the scattering interactions and the spin couplings gives rise to a large variety of molecular states in different spin configurations as well as in different spatial arrangements that can be tuned by the magnetic field. This includes relatively regularly shaped energy surfaces in a regime where the Zeeman splitting is large compared to the scattering interaction but small compared to the Rydberg fine structure, as well as more complex structures for both weaker and stronger fields. We quantify the impact of spin couplings by comparing the extended theory to a spin-independent model.

Fine- and hyperfine-structure effects in molecular photoionization. I. General theory and direct photoionization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Germann, Matthias; Willitsch, Stefan, E-mail: stefan.willitsch@unibas.ch

2016-07-28

We develop a model for predicting fine- and hyperfine intensities in the direct photoionization of molecules based on the separability of electron and nuclear spin states from vibrational-electronic states. Using spherical tensor algebra, we derive highly symmetrized forms of the squared photoionization dipole matrix elements from which we derive the salient selection and propensity rules for fine- and hyperfine resolved photoionizing transitions. Our theoretical results are validated by the analysis of the fine-structure resolved photoelectron spectrum of O{sub 2} reported by Palm and Merkt [Phys. Rev. Lett. 81, 1385 (1998)] and are used for predicting hyperfine populations of molecular ionsmore » produced by photoionization.« less

Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of Cd+

NASA Astrophysics Data System (ADS)

Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.

2018-02-01

Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.

Infrared and far-infrared laser magnetic resonance spectroscopy of the GeH radical - Determination of ground state parameters

NASA Technical Reports Server (NTRS)

Brown, J. M.; Evenson, K. M.; Sears, T. J.

1985-01-01

The GeH radical has been detected in its ground 2 Pi state in the gas phase reaction of fluorine atoms with GeH4 by laser magnetic resonance techniques. Rotational transitions within both 2 Pi 1/2 and 2 Pi 3/2 manifolds have been observed at far-infrared wavelengths and rotational transitions between the two fine structure components have been detected at infrared wavelengths (10 microns). Signals have been observed for all five naturally occurring isotopes of germanium. Nuclear hyperfine structure for H-1 and Ge-73 has also been observed. The data for the dominant isotope (/Ge-74/H) have been fitted to within experimental error by an effective Hamiltonian to give a set of molecular parameters for the X 2 Pi state which is very nearly complete. In addition, the dipole moment of GeH in its ground state has been estimated from the relative intensities of electric and magnetic dipole transitions in the 10 micron spectrum to be 1.24(+ or - 0.10) D.

Hyperfine structure of excited states and quadrupole moment of Ne-21 using laser-induced line-narrowing techniques.

NASA Technical Reports Server (NTRS)

Ducas, T. W.; Feld, M. S.; Ryan, L. W., Jr.; Skribanowitz, N.; Javan, A.

1972-01-01

Observation results are presented on the optical hyperfine structure in Ne-21 obtained with the aid of laser-induced line-narrowing techniques. The output from a long stabilized single-mode 1.15-micron He-Ne laser focused into an external sample cell containing Ne-21 was used in implementing these techniques. Their applicability is demonstrated for optical hyperfine structure observation in systems whose features are ordinarily masked by Doppler broadening.

Quantum Theory of Hyperfine Structure Transitions in Diatomic Molecules.

ERIC Educational Resources Information Center

Klempt, E.; And Others

1979-01-01

Described is an advanced undergraduate laboratory experiment in which radio-frequency transitions between molecular hyperfine structure states may be observed. Aspects of the quantum theory applied to the analysis of this physical system, are discussed. (Authors/BT)

Diamond nitrogen vacancy electronic and nuclear spin-state anti-crossings under weak transverse magnetic fields

NASA Astrophysics Data System (ADS)

Clevenson, Hannah; Chen, Edward; Dolde, Florian; Teale, Carson; Englund, Dirk; Braje, Danielle

2016-05-01

We report on detailed studies of electronic and nuclear spin states in the diamond nitrogen vacancy (NV) center under moderate transverse magnetic fields. We numerically predict and experimentally verify a previously unobserved NV ground state hyperfine anti-crossing occurring at magnetic bias fields as low as tens of Gauss - two orders of magnitude lower than previously reported hyperfine anti-crossings at ~ 510 G and ~ 1000 G axial magnetic fields. We then discuss how this regime can be optimized for magnetometry and other sensing applications and propose a method for how the nitrogen-vacancy ground state Hamiltonian can be manipulated by small transverse magnetic fields to polarize the nuclear spin state. Acknowlegement: The Lincoln Laboratory portion of this work is sponsored by the Assistant Secretary of Defense for Research & Engineering under Air Force Contract #FA8721-05-C-0002. Opinions, interpretations, conclusions and recommendations are those of the authors and are not necessarily endorsed by the United States Government.

One step beyond the electric dipole approximation: An experiment to observe the 5p → 6p forbidden transition in atomic rubidium

NASA Astrophysics Data System (ADS)

Ponciano-Ojeda, F.; Hernández-Gómez, S.; Mojica-Casique, C.; Ruiz-Martínez, E.; López-Hernández, O.; Colín-Rodríguez, R.; Ramírez-Martínez, F.; Flores-Mijangos, J.; Sahagún, D.; Jáuregui, R.; Jiménez-Mier, J.

2018-01-01

An advanced undergraduate experiment to study the 5 P 3 / 2 → 6 P 3 / 2 electric quadrupole transition in rubidium atoms is presented. The experiment uses two external cavity diode lasers, one operating at the D2 rubidium resonance line and the other built with commercial parts to emit at 911 nm. The lasers produce the 5 s → 5 p → 6 p excitation sequence in which the second step is the forbidden transition. Production of atoms in the 6 P 3 / 2 state is observed by detection of the 420 nm fluorescence that results from electric dipole decay into the ground state. Lines whose widths are significantly narrower than the Doppler width are used to study the hyperfine structure of the 6 P 3 / 2 state in rubidium. The spectra illustrate characteristics unique to electric dipole forbidden transitions, like the electric quadrupole selection rules; they are also used to show general aspects of two-color laser spectroscopy such as velocity selection and hyperfine pumping.

Hyperfine coupling of the iodine {\\boldsymbol{D}}{0}_{{\\boldsymbol{u}}}^{+} and β1 g ion-pair states

NASA Astrophysics Data System (ADS)

Baturo, V. V.; Cherepanov, I. N.; Lukashov, S. S.; Petrov, A. N.; Poretsky, S. A.; Pravilov, A. M.

2018-05-01

Detailed studies of I2(β1 g , v β = 13, J β ∼ D{0}u+, v D = 12, J D and D, 48, J D ∼ β, 47, J β ) rovibronic state coupling have been carried out using two-step two-color, hν 1 + hν 2 and hν 1 + 2hν 2, optical–optical double resonance excitation schemes, respectively. The hyperfine interaction satisfying the | {{Δ }}J| = 0, 1 selection rules (magnetic-dipole interaction) has been observed. No electric-quadrupole hyperfine coupling (| {{Δ }}J| = 2) has been found. The dependences of ratios of luminescence intensities from the rovibronic states populated due to the hyperfine coupling to those from optically populated ones on energy gaps between these states have been experimentally determined. The matrix elements as well as the hyperfine structure constant have been obtained using these dependences. It is shown that they increase slightly with the vibrational quantum number of the states.

Spin-orbit-coupled Bose-Einstein condensates of rotating polar molecules

NASA Astrophysics Data System (ADS)

Deng, Y.; You, L.; Yi, S.

2018-05-01

An experimental proposal for realizing spin-orbit (SO) coupling of pseudospin 1 in the ground manifold 1Σ (υ =0 ) of (bosonic) bialkali polar molecules is presented. The three spin components are composed of the ground rotational state and two substates from the first excited rotational level. Using hyperfine resolved Raman processes through two select excited states resonantly coupled by a microwave, an effective coupling between the spin tensor and linear momentum is realized. The properties of Bose-Einstein condensates for such SO-coupled molecules exhibiting dipolar interactions are further explored. In addition to the SO-coupling-induced stripe structures, the singly and doubly quantized vortex phases are found to appear, implicating exciting opportunities for exploring novel quantum physics using SO-coupled rotating polar molecules with dipolar interactions.

Torsionally mediated spin-rotation hyperfine splittings at moderate to high J values in methanol

NASA Astrophysics Data System (ADS)

Belov, S. P.; Golubiatnikov, G. Yu.; Lapinov, A. V.; Ilyushin, V. V.; Alekseev, E. A.; Mescheryakov, A. A.; Hougen, J. T.; Xu, Li-Hong

2016-07-01

This paper presents an explanation based on torsionally mediated proton-spin-overall-rotation interaction for the observation of doublet hyperfine splittings in some Lamb-dip sub-millimeter-wave transitions between ground-state torsion-rotation states of E symmetry in methanol. These unexpected doublet splittings, some as large as 70 kHz, were observed for rotational quantum numbers in the range of J = 13 to 34, and K = - 2 to +3. Because they increase nearly linearly with J for a given branch, we confined our search for an explanation to hyperfine operators containing one nuclear-spin angular momentum factor I and one overall-rotation angular momentum factor J (i.e., to spin-rotation operators) and ignored both spin-spin and spin-torsion operators, since they contain no rotational angular momentum operator. Furthermore, since traditional spin-rotation operators did not seem capable of explaining the observed splittings, we constructed totally symmetric "torsionally mediated spin-rotation operators" by multiplying the E-species spin-rotation operator by an E-species torsional-coordinate factor of the form e±niα. The resulting operator is capable of connecting the two components of a degenerate torsion-rotation E state. This has the effect of turning the hyperfine splitting pattern upside down for some nuclear-spin states, which leads to bottom-to-top and top-to-bottom hyperfine selection rules for some transitions, and thus to an explanation for the unexpectedly large observed hyperfine splittings. The constructed operator cannot contribute to hyperfine splittings in the A-species manifold because its matrix elements within the set of torsion-rotation A1 and A2 states are all zero. The theory developed here fits the observed large doublet splittings to a root-mean-square residual of less than 1 kHz and predicts unresolvable splittings for a number of transitions in which no doublet splitting was detected.

Torsionally mediated spin-rotation hyperfine splittings at moderate to high J values in methanol

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belov, S. P.; Golubiatnikov, G. Yu.; Lapinov, A. V.

2016-07-14

This paper presents an explanation based on torsionally mediated proton-spin–overall-rotation interaction for the observation of doublet hyperfine splittings in some Lamb-dip sub-millimeter-wave transitions between ground-state torsion-rotation states of E symmetry in methanol. These unexpected doublet splittings, some as large as 70 kHz, were observed for rotational quantum numbers in the range of J = 13 to 34, and K = − 2 to +3. Because they increase nearly linearly with J for a given branch, we confined our search for an explanation to hyperfine operators containing one nuclear-spin angular momentum factor I and one overall-rotation angular momentum factor J (i.e.,more » to spin-rotation operators) and ignored both spin-spin and spin-torsion operators, since they contain no rotational angular momentum operator. Furthermore, since traditional spin-rotation operators did not seem capable of explaining the observed splittings, we constructed totally symmetric “torsionally mediated spin-rotation operators” by multiplying the E-species spin-rotation operator by an E-species torsional-coordinate factor of the form e{sup ±niα}. The resulting operator is capable of connecting the two components of a degenerate torsion-rotation E state. This has the effect of turning the hyperfine splitting pattern upside down for some nuclear-spin states, which leads to bottom-to-top and top-to-bottom hyperfine selection rules for some transitions, and thus to an explanation for the unexpectedly large observed hyperfine splittings. The constructed operator cannot contribute to hyperfine splittings in the A-species manifold because its matrix elements within the set of torsion-rotation A{sub 1} and A{sub 2} states are all zero. The theory developed here fits the observed large doublet splittings to a root-mean-square residual of less than 1 kHz and predicts unresolvable splittings for a number of transitions in which no doublet splitting was detected.« less

Matrix elements of hyperfine structure operators in the SL and jj representations for the s, p{sup N}, and d{sup N} configurations and the SL-jj transformation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Childs, W.J.

1997-09-01

Matrix elements of the hyperfine operators corresponding to the magnetic-dipole (A) and electric-quadrupole (B) hyperfine structures constants are given as linear combinations of the appropriate radial integrals for all states of the s, p{sup N}, and d{sub N} configurations in both the SL and pure jj representations. The associated SL-jj transformations are also given. 13 refs., 10 tabs.

Molecules in high spin states III: The millimeter/submillimeter-wave spectrum of the MnCl radical (X 7Σ+)

NASA Astrophysics Data System (ADS)

Halfen, D. T.; Ziurys, L. M.

2005-02-01

The pure rotational spectrum of the MnCl radical (X 7Σ+) has been recorded in the range 141-535 GHz using millimeter-submillimeter direct absorption spectroscopy. This work is the first time the molecule has been studied with rotational resolution in its ground electronic state. MnCl was synthesized by the reaction of manganese vapor, produced in a Broida-type oven, with Cl2. Transitions of both chlorine isotopomers were measured, as well as lines originating in several vibrationally excited states. The presence of several spin components and manganese hyperfine interactions resulted in quite complex spectra, consisting of multiple blended features. Because 42 rotational transitions were measured for Mn35Cl over a wide range of frequencies with high signal-to-noise, a very accurate set of rotational, fine structure, and hyperfine constants could be determined with the aid of spectral simulations. Spectroscopic constants were also determined for Mn37Cl and several vibrationally excited states. The values of the spin-rotation and spin-spin parameters were found to be relatively small (γ=11.2658 MHz and λ=1113.10 MHz for Mn35Cl); in the case of λ, excited electronic states contributing to the second-order spin-orbit interaction may be canceling each other. The Fermi contact hyperfine term was found to be large in manganese chloride with bF(Mn35Cl)=397.71 MHz, a result of the manganese 4s character mixing into the 12σ orbital. This orbital is spσ hybridized, and contains some Mn 4pσ character, as well. Hence, it also contributes to the dipolar constant c, which is small and positive for this radical (c=32.35 MHz for Mn35Cl). The hyperfine parameters in MnCl are similar to those of MnH and MnF, suggesting that the bonding in these three molecules is comparable.

Molecules in high spin states III: the millimeter/submillimeter-wave spectrum of the MnCl radical (X (7)Sigma(+)).

PubMed

Halfen, D T; Ziurys, L M

2005-02-01

The pure rotational spectrum of the MnCl radical (X (7)Sigma(+)) has been recorded in the range 141-535 GHz using millimeter-submillimeter direct absorption spectroscopy. This work is the first time the molecule has been studied with rotational resolution in its ground electronic state. MnCl was synthesized by the reaction of manganese vapor, produced in a Broida-type oven, with Cl(2). Transitions of both chlorine isotopomers were measured, as well as lines originating in several vibrationally excited states. The presence of several spin components and manganese hyperfine interactions resulted in quite complex spectra, consisting of multiple blended features. Because 42 rotational transitions were measured for Mn(35)Cl over a wide range of frequencies with high signal-to-noise, a very accurate set of rotational, fine structure, and hyperfine constants could be determined with the aid of spectral simulations. Spectroscopic constants were also determined for Mn(37)Cl and several vibrationally excited states. The values of the spin-rotation and spin-spin parameters were found to be relatively small (gamma=11.2658 MHz and lambda=1113.10 MHz for Mn(35)Cl); in the case of lambda, excited electronic states contributing to the second-order spin-orbit interaction may be canceling each other. The Fermi contact hyperfine term was found to be large in manganese chloride with b(F)(Mn(35)Cl)=397.71 MHz, a result of the manganese 4s character mixing into the 12sigma orbital. This orbital is spsigma hybridized, and contains some Mn 4psigma character, as well. Hence, it also contributes to the dipolar constant c, which is small and positive for this radical (c=32.35 MHz for Mn(35)Cl). The hyperfine parameters in MnCl are similar to those of MnH and MnF, suggesting that the bonding in these three molecules is comparable.

Hyperfine-resolved 3.4-{mu}m spectroscopy of CH{sub 3}I with a widely tunable difference frequency generation source and a cavity-enhanced cell: A case study of a local Coriolis interaction between the v{sub 1}=1 and (v{sub 2},v{sub 6}{sup l})=(1,2{sup 2}) states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okubo, Sho; Nakayama, Hirotaka; Sasada, Hiroyuki

Saturated absorption spectra of the {nu}{sub 1} fundamental band of CH{sub 3}I are recorded with a cavity-enhanced cell and a tunable difference frequency generation source having an 86-cm{sup -1} range. The recorded spectral lines are 250 kHz wide, and most of them are resolved into the individual hyperfine components. The Coriolis interaction between the v{sub 1}=1 and (v{sub 2},v{sub 6}{sup l})=(1,2{sup 2}) states locally perturbing the hyperfine structures is analyzed to yield the Coriolis and hyperfine coupling constants with uncertainties similar to those in typical microwave spectroscopy. The spectrometer has demonstrated the potential for precisely determining the energy structure inmore » the vibrational excited states.« less

EFFECTIVE HYPERFINE-STRUCTURE FUNCTIONS OF AMMONIA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Augustovičová, L.; Soldán, P.; Špirko, V., E-mail: spirko@marge.uochb.cas.cz

The hyperfine structure of the rotation-inversion ( v {sub 2} = 0{sup +}, 0{sup −}, 1{sup +}, 1{sup −}) states of the {sup 14}NH{sub 3} and {sup 15}NH{sub 3} ammonia isotopomers is rationalized in terms of effective (ro-inversional) hyperfine-structure (hfs) functions. These are determined by fitting to available experimental data using the Hougen’s effective hyperfine-structure Hamiltonian within the framework of the non-rigid inverter theory. Involving only a moderate number of mass independent fitting parameters, the fitted hfs functions provide a fairly close reproduction of a large majority of available experimental data, thus evidencing adequacy of these functions for reliable prediction.more » In future experiments, this may help us derive spectroscopic constants of observed inversion and rotation-inversion transitions deperturbed from hyperfine effects. The deperturbed band centers of ammonia come to the forefront of fundamental physics especially as the probes of a variable proton-to-electron mass ratio.« less

Coherent manipulation of mononuclear lanthanide-based single-molecule magnets

NASA Astrophysics Data System (ADS)

Datta, Saiti; Ghosh, Sanhita; Krzystek, Jurek; Hill, Stephen; Del Barco, Enrique; Cardona-Serra, Salvador; Coronado, Eugenio

2010-03-01

Using electron spin echo (ESE) spectroscopy, we report measurements of the longitudinal (T1) and transverse (T2) relaxation times of diluted single-crystals containing recently discovered mononuclear lanthanide-based single-molecule magnets (SMMs) encapsulated in polyoxometallate cages [AlDamen et al. J. Am. Chem. Soc. 130, 8874 -- 8875 (2008)]. This encapsulation offers the potential for preserving bulk SMM properties outside of a crystal, e.g. in molecular spintronic devices. The magnetic anisotropy in these complexes arises from the spin-orbit splitting of the ground state J multiplet of the lanthanide ion in the presence of a ligand field. At low frequencies only hyperfine-split transitions within the lowest ground state ±mJ doublet are observed. Spin relaxation times were measured for a holmium complex, and the results were compared for different hyperfine transitions and crystal dilutions. Clear Rabi oscillations were also observed, indicating that one can manipulate the spin coherently in these complexes.

The dynamics of the optically driven Lambda transition of the 15N-V- center in diamond.

PubMed

González, Gabriel; Leuenberger, Michael N

2010-07-09

Recent experimental results demonstrate the possibility of writing quantum information in the ground state triplet of the (15)N-V(-) center in diamond by means of an optically driven spin non-conserving two-photon Lambda transition in the presence of a strong applied electric field. Our calculations show that the hyperfine interaction in the (15)N-V(-) center is capable of mediating such a transition. We use a density matrix approach to describe the exact dynamics for the allowed optical spin non-conserving transitions between two sublevels of the ground state triplet. This approach allows us to calculate the Rabi oscillations, by means of which we obtain a Rabi frequency with an upper bound determined by the hyperfine interaction. This result is crucial for the success of implementing optically driven quantum information processing with the N-V center in diamond.

The Pure Rotational Spectrum of KO

NASA Astrophysics Data System (ADS)

Burton, Mark; Russ, Benjamin; Sheridan, Phillip M.; Bucchino, Matthew; Ziurys, Lucy M.

2017-06-01

The pure rotational spectrum of potassium monoxide (KO) has been recorded using millimeter-wave direct absorption spectroscopy. KO was synthesized by the reaction of potassium vapor, produced in a Broida-type oven, with nitrous oxide. No DC discharge was necessary. Eleven rotational transitions belonging to the ^{2}Π_{3/2} spin-orbit component have been measured and have been fit successfully to a case (c) Hamiltonian. Rotational and lambda-doubling constants for this spin-orbit component have been determined. It has been suggested that the ground electronic state of KO is either ^{2}Π (as for LiO and NaO) or ^{2}Σ (as for RbO and CsO), both of which lie close in energy. Recent computational studies favor a ^{2}Σ ground state. Further measurements of the rotational transitions of the ^{2}Π_{1/2} spin-orbit component and the ^{2}Σ state are currently in progress, as well as the potassium hyperfine structure.

Bichromatic laser cooling in a three-level system

NASA Astrophysics Data System (ADS)

Gupta, R.; Xie, C.; Padua, S.; Batelaan, H.; Metcalf, H.

1993-11-01

We report a 1D study of optical forces on atoms in a two-frequency laser field. The light couples two ground state hyperfine structure levels to a common excited state of 85Rb, thus forming a Λ system. We observe a new type of sub-Doppler coupling with blue-tuned light that uses neither polarization gradients nor magnetic fields, efficient heating with red tuning, and the spatial phase dependence of these. We observed deflection from a rectified dipole force and determined its velocity dependence and capture range. We report velocity selective resonances associated with Raman transitions. A simplified semiclassical calculation agrees qualitatively with our measurements.

Theoretical explanation of spin-Hamiltonian parameters and local structure for the orthorhombic MnO2 -4 clusters in K2CrO4 : Mn6 + crystal

NASA Astrophysics Data System (ADS)

Wang, Ning; Xie, Linhua

2017-12-01

In this paper, the spin-Hamiltonian parameters (g factors gx, gy, gz and hyperfine structure constants A Ax, Ay, Az) and the absorption spectrum of K2CrO4 : Mn6 + crystal are theoretically explained by using the high-order perturbation theory, the double-spin-orbit-coupling model theory and the double-mechanism theory (the crystal field mechanism and the charge-transfer (CT) mechanism). The calculation results show that the contribution of the CT mechanism cannot be neglected for Mn6 + ions in orthorhombic clusters with the ground state ?.

Initial atomic coherences and Ramsey frequency pulling in fountain clocks

NASA Astrophysics Data System (ADS)

Gerginov, Vladislav; Nemitz, Nils; Weyers, Stefan

2014-09-01

In the uncertainty budget of primary atomic cesium fountain clocks, evaluations of frequency-pulling shifts of the hyperfine clock transition caused by unintentional excitation of its nearby transitions (Rabi and Ramsey pulling) have been based so far on an approach developed for cesium beam clocks. We re-evaluate this type of frequency pulling in fountain clocks and pay particular attention to the effect of initial coherent atomic states. We find significantly enhanced frequency shifts caused by Ramsey pulling due to sublevel population imbalance and corresponding coherences within the state-selected hyperfine component of the initial atom ground state. Such shifts are experimentally investigated in an atomic fountain clock and quantitative agreement with the predictions of the model is demonstrated.

Construction of the energy matrix for complex atoms. Part VIII: Hyperfine structure HPC calculations for terbium atom

NASA Astrophysics Data System (ADS)

Elantkowska, Magdalena; Ruczkowski, Jarosław; Sikorski, Andrzej; Dembczyński, Jerzy

2017-11-01

A parametric analysis of the hyperfine structure (hfs) for the even parity configurations of atomic terbium (Tb I) is presented in this work. We introduce the complete set of 4fN-core states in our high-performance computing (HPC) calculations. For calculations of the huge hyperfine structure matrix, requiring approximately 5000 hours when run on a single CPU, we propose the methods utilizing a personal computer cluster or, alternatively a cluster of Microsoft Azure virtual machines (VM). These methods give a factor 12 performance boost, enabling the calculations to complete in an acceptable time.

Systematics of nuclear ground state properties in 78-100Sr by laser spectroscopy

NASA Astrophysics Data System (ADS)

Buchinger, F.; Ramsay, E. B.; Arnold, E.; Neu, W.; Neugart, R.; Wendt, K.; Silverans, R. E.; Lievens, P.; Vermeeren, L.; Berdichevsky, D.; Fleming, R.; Sprung, D. W. L.; Ulm, G.

1990-06-01

Hyperfine structures and isotope shifts of strontium isotopes with A=78 to A=98 and A=100 were measured by collinear fast beam laser spectroscopy. Nuclear spins, moments and changes in mean square charge radii are extracted from the data. The spins and moments of most of the odd isotopes are explained in the framework of the single particle model. The changes in mean square charge radii are compared with predictions of the droplet model and of Hartree-Fock-plus-BCS calculations. For the isotopes in the transitional regions below and above the N=50 shell closure, the inclusion of quadrupole zero point motion in the Droplet model describes part of the observed shell effect. An additional change in the surface region of the charge distribution at spherical shape is suggested by the microscopic model. Furthermore, we propose that the isotopes 78Sr and 80Sr may show an unusual shape-sharing structure, with different mean deformations in the ground and 2+1 excited states.

The NaK 1 1,3delta states: theoretical and experimental studies of fine and hyperfine structure of rovibrational levels near the dissociation limit.

PubMed

Wilkins, A D; Morgus, L; Hernandez-Guzman, J; Huennekens, J; Hickman, A P

2005-09-22

Earlier high-resolution spectroscopic studies of the fine and hyperfine structure of rovibrational levels of the 1 3delta state of NaK have been extended to include high lying rovibrational levels with v < or = 59, of which the highest levels lie within approximately 4 cm(-1) of the dissociation limit. A potential curve is determined using the inverted perturbation approximation method that reproduces these levels to an accuracy of approximately 0.026 cm(-1). For the largest values of v, the outer turning points occur near R approximately 12.7 angstroms, which is sufficiently large to permit the estimation of the C6 coefficient for this state. The fine and hyperfine structure of the 1 3delta rovibrational levels has been fit using the matrix diagonalization method that has been applied to other states of NaK, leading to values of the spin-orbit coupling constant A(v) and the Fermi contact constant b(F). New values determined for v < or = 33 are consistent with values determined by a simpler method and reported earlier. The measured fine and hyperfine structure for v in the range 44 < or = v < or = 49 exhibits anomalous behavior whose origin is believed to be the mixing between the 1 3delta and 1 1delta states. The matrix diagonalization method has been extended to treat this interaction, and the results provide an accurate representation of the complicated patterns that arise. The analysis leads to accurate values for A(v) and b(F) for all values of v < or = 49. For higher v (50 < or = v < or = 59), several rovibrational levels have been assigned, but the pattern of fine and hyperfine structure is difficult to interpret. Some of the observed features may arise from effects not included in the current model.

Hyperfine interaction in the Autler-Townes effect: The formation of bright, dark, and chameleon states

NASA Astrophysics Data System (ADS)

Kirova, T.; Cinins, A.; Efimov, D. K.; Bruvelis, M.; Miculis, K.; Bezuglov, N. N.; Auzinsh, M.; Ryabtsev, I. I.; Ekers, A.

2017-10-01

This paper is devoted to clarifying the implications of hyperfine (HF) interaction in the formation of adiabatic (i.e., "laser-dressed") states and their expression in the Autler-Townes (AT) spectra. We first use the Morris-Shore model [J. R. Morris and B. W. Shore, Phys. Rev. A 27, 906 (1983), 10.1103/PhysRevA.27.906] to illustrate how bright and dark states are formed in a simple reference system where closely spaced energy levels are coupled to a single state with a strong laser field with the respective Rabi frequency ΩS. We then expand the simulations to realistic hyperfine level systems in Na atoms for a more general case when non-negligible HF interaction can be treated as a perturbation in the total system Hamiltonian. A numerical analysis of the adiabatic states that are formed by coupling of the 3 p3 /2 and 4 d5 /2 states by the strong laser field and probed by a weak laser field on the 3 s1 /2-3 p3 /2 transition yielded two important conclusions. Firstly, the perturbation introduced by the HF interaction leads to the observation of what we term "chameleon" states—states that change their appearance in the AT spectrum, behaving as bright states at small to moderate ΩS, and fading from the spectrum similarly to dark states when ΩS is much larger than the HF splitting of the 3 p3 /2 state. Secondly, excitation by the probe field from two different HF levels of the ground state allows one to address orthogonal sets of adiabatic states; this enables, with appropriate choice of ΩS and the involved quantum states, a selective excitation of otherwise unresolved hyperfine levels in excited electronic states.

Real-Time Hand-Held Magnetometer Array

DTIC Science & Technology

2016-04-01

54 7.2.4 Detection : Probe Laser...oscillations in the F=4 hyperfine ground state and the probe beam is used to detect the oscillations. ............ 50 Figure 52. Sensor Larmor signal...level detectable by the magnetometer with a signal to noise ratio of 1:1

VizieR Online Data Catalog: Rotational frequencies of TiO isotopologues (Lincowski+, 2016)

NASA Astrophysics Data System (ADS)

Lincowski, A. P.; Halfen, D. T.; Ziurys, L. M.

2017-03-01

Pure rotational spectra of the rare isotopologues of titanium oxide, 46TiO, 47TiO, 49TiO, and 50TiO, have been recorded using a combination of Fourier transform millimeter-wave (FTmmW) and millimeter/submillimeter direct absorption techniques in the frequency range 62-538GHz. This study is the first complete spectroscopic characterization of these species in their X3Δr ground electronic states. The isotopologues were created by the reaction of N2O or O2 and titanium vapor, produced either by laser ablation or in a Broida-type oven, and observed in the natural Ti isotopic abundances. Between 10 and 11 rotational transitions J+1<->J were measured for each species, typically in all 3 spin-orbit ladders Ω=1, 2, and 3. For 47TiO and 49TiO, hyperfine structure was resolved, originating from the titanium-47 and titanium-49 nuclear spins of I=5/2 and 7/2, respectively. For the Ω=1 and 3 components, the hyperfine structure was found to follow a classic Lande pattern, while that for Ω=2 appeared to be perturbed, likely a result of mixing with the nearby isoconfigurational a1Δ state. The spectra were analyzed with a case (a) Hamiltonian, and rotational, spin-orbit, and spin-spin parameters were determined for each species, as well as magnetic hyperfine and electric quadrupole constants for the two molecules with nuclear spins. The most abundant species, 48TiO, has been detected in circumstellar envelopes. These measurements will enable other titanium isotopologues to be studied at millimeter wavelengths, providing Ti isotope ratios that can test models of nucleosynthesis. (1 data file).

Millimeter/Submillimeter Spectroscopy of TiO (X3Δr): The Rare Titanium Isotopologues

NASA Astrophysics Data System (ADS)

Lincowski, A. P.; Halfen, D. T.; Ziurys, L. M.

2016-12-01

Pure rotational spectra of the rare isotopologues of titanium oxide, 46TiO, 47TiO, 49TiO, and 50TiO, have been recorded using a combination of Fourier transform millimeter-wave (FTmmW) and millimeter/submillimeter direct absorption techniques in the frequency range 62-538 GHz. This study is the first complete spectroscopic characterization of these species in their X 3Δ r ground electronic states. The isotopologues were created by the reaction of N2O or O2 and titanium vapor, produced either by laser ablation or in a Broida-type oven, and observed in the natural Ti isotopic abundances. Between 10 and 11 rotational transitions J + 1 ≤ftrightarrow J were measured for each species, typically in all 3 spin-orbit ladders Ω = 1, 2, and 3. For 47TiO and 49TiO, hyperfine structure was resolved, originating from the titanium-47 and titanium-49 nuclear spins of I = 5/2 and 7/2, respectively. For the Ω = 1 and 3 components, the hyperfine structure was found to follow a classic Landé pattern, while that for Ω = 2 appeared to be perturbed, likely a result of mixing with the nearby isoconfigurational a 1Δ state. The spectra were analyzed with a case (a) Hamiltonian, and rotational, spin-orbit, and spin-spin parameters were determined for each species, as well as magnetic hyperfine and electric quadrupole constants for the two molecules with nuclear spins. The most abundant species, 48TiO, has been detected in circumstellar envelopes. These measurements will enable other titanium isotopologues to be studied at millimeter wavelengths, providing Ti isotope ratios that can test models of nucleosynthesis.

Fourier transform microwave spectroscopy of the SiCl+ ion

NASA Astrophysics Data System (ADS)

Tanaka, Keiichi; Harada, Kensuke; Cabezas, Carlos; Endo, Yasuki

2018-03-01

Fourier transform microwave spectra for the J = 1 ← 0 and 2 ← 1 rotational transitions of the SiCl+ ion were observed for two isotopologues (35 Cl and 37 Cl) in the ground and the first excited vibrational states of the ground 1Σ+ electronic state. Thanks to the high resolution of the FTMW spectrometer, hyperfine structures due to the quadrupole moment of the chlorine nucleus and the nuclear spin-rotation interaction were fully resolved. The observed FTMW spectra were combined with previously reported MMW and diode laser spectra in an analysis to determine the mass-independent Dunham coefficients Uk,l as well as a mass scaling parameter Δ01Cl = - 0.856 (30) . The equilibrium bond length of SiCl+ determined is re = 1.9439729 (10) Å and the nuclear quadrupole coupling constant of Si35 Cl+ is eQqe = - 11.8788 (23) MHz.

Diode laser spectroscopy of the MnD radical ( 7Σ) and the determination of mass-independent parameters

NASA Astrophysics Data System (ADS)

Urban, Rolf-Dieter; Jones, Harold

1991-03-01

The infrared spectrum of the manganese deuteride radical has been observed in its ground electronic state ( 7Σ) using a diode-laser spectrometer. The hyperfine structure of a number of infrared transitions in the bands ν=1←0, ν=2←1 and ν=3←2 were measured with a nominal accuracy of ±0.001 cm -1. In all cases, the complete structure was easily resolved. Dunham parameters, spin—rotation and spin—spin coupling parameters were determined from the MnD data. A simultaneous fit of these data with those determined previously for MnH was carried out to determine mass-independent parameters and mass-scaling coefficients.

Energy, fine structure, hyperfine structure, and radiative transition rates of the high-lying multi-excited states for B-like neon

NASA Astrophysics Data System (ADS)

Zhang, Chun Mei; Chen, Chao; Sun, Yan; Gou, Bing Cong; Shao, Bin

2015-04-01

The Rayleigh-Ritz variational method with multiconfiguration interaction wave functions is used to obtain the energies of high-lying multi-excited quartet states 1 s 22 s2 pnl and 1 s 22 p 2 nl 4Pe,o ( n ≥ 2) in B-like neon, including the mass polarization and relativistic corrections. The fine structure and hyperfine structure of the excited quartet states for this system are investigated. Configuration structures of the high-lying multi-excited series are further identified by relativistic corrections and fine structure splittings. The transition rates and wavelengths are also calculated. Calculated wavelengths include the quantum electrodynamic effects. The results are compared with other theoretical and experimental data in the literature.

Molecular spectroscopy for producing ultracold ground-state NaRb molecules

NASA Astrophysics Data System (ADS)

Wang, Dajun; Guo, Mingyang; Zhu, Bing; Lu, Bo; Ye, Xin; Wang, Fudong; Vexiau, Romain; Bouloufa-Maafa, Nadia; Quéméner, Goulven; Dulieu, Olivier

2016-05-01

Recently, we have successfully created an ultracold sample of absolute ground-state NaRb molecules by two-photon Raman transfer of weakly bound Feshbach molecules. Here we will present the detailed spectroscopic investigations on both the excited and the rovibrational ground states for finding the two-photon path. For the excited state, we focus on the A1Σ+ /b3 Π singlet and triplet admixture. We discovered an anomalously strong coupling between the Ω =0+ and 0- components which renders efficient population transfer possible. In the ground state, the pure nuclear hyperfine levels have been clearly resolved, which allows us to create molecules in the absolute ground state directly with Raman transfer. This work is jointly supported by Agence Nationale de la Recherche (#ANR-13- IS04-0004-01) and Hong Kong Research Grant Council (#A-CUHK403/13) through the COPOMOL project.

Spin polarization of {sup 87}Rb atoms with ultranarrow linewidth diode laser: Numerical simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Z. G.; Interdisciplinary Center of Quantum Information, National University of Defense Technology, Changsha, 410073; College of Science, National University of Defense Technology, Changsha, 410073

2016-08-15

In order to polarize {sup 87}Rb vapor effectively with ultranarrow linewidth diode laser, we studied the polarization as a function of some parameters including buffer gas pressure and laser power. Moreover, we also discussed the methods which split or modulate the diode laser frequency so as to pump the two ground hyperfine levels efficiently. We obtained some useful results through numerical simulation. If the buffer gas pressure is so high that the hyperfine structure is unresolved, the polarization is insensitive to laser frequency at peak absorption point so frequency splitting and frequency modulation methods do not show improvement. At lowmore » pressure and laser power large enough, where the hyperfine structure is clearly resolved, frequency splitting and frequency modulation methods can increase polarization effectively. For laser diodes, frequency modulation is easily realized with current modulation, so this method is attractive since it does not add any other components in the pumping laser system.« less

Line shape analysis of the K β transition in muonic hydrogen

NASA Astrophysics Data System (ADS)

Covita, Daniel S.; Anagnostopoulos, Dimitrios F.; Fuhrmann, Hermann; Gorke, Hubert; Gotta, Detlev; Gruber, Alexander; Hirtl, Albert; Ishiwatari, Tomoichi; Indelicato, Paul; Jensen, Thomas S.; Le Bigot, Eric-Olivier; Markushin, Valeri E.; Nekipelov, Michael; Pomerantsev, Vladimir N.; Popov, Vladimir P.; dos Santos, Joaquim M. F.; Schmid, Philipp; Simons, Leopold M.; Theisen, Marian; Trassinelli, Martino; Veloso, Joao F. C. A.; Zmeskal, Johann

2018-04-01

The K β transition in muonic hydrogen was measured with a high-resolution crystal spectrometer. The spectrum is shown to be sensitive to the ground-state hyperfine splitting, the corresponding triplet-to-singlet ratio, and the kinetic energy distribution in the 3 p state. The hyperfine splitting and triplet-to-singlet ratio are found to be consistent with the values expected from theoretical and experimental investigations and, therefore, were fixed accordingly in order to reduce the uncertainties in the further reconstruction of the kinetic energy distribution. The presence of high-energetic components was established and quantified in both a phenomenological, i.e. cascade-model-free fit, and in a direct deconvolution of the Doppler broadening based on the Bayesian method.

Towards fundamental understanding of ultracold KRb

NASA Astrophysics Data System (ADS)

Kotochigova, Svetlana

2009-05-01

The recent formation of ultracold KRb molecules in their absolute rovibrational ground state [1] has created great promise for study of collective phenomena that rely on the long-range interactions between polar molecules. Here we discuss the theoretical analysis of various essential properties of the KRb molecules [2] that accompanied these experimental advances. This analysis is based on multi-channel bound-state calculations of both ground and excited electronic states. We have found that the theoretical hyperfine and Zeeman mixed X^1&+circ; and a^3&+circ; vibrational structure shows excellent agreement with the experimentally observed structure. In addition, multi-channel calculations of the rovibrational structure of the excited state potentials have allowed us to find the optimal transitions to the lowest v=0 vibrational levels. Finally, we examine the dynamic polarizability of vibrationally cold KRb molecules as a function of laser frequency. Based on this knowledge, laser frequencies can be selected to minimize decoherence from loss of molecules due to spontaneous or laser-induced transitions. [1] K.-K. Ni, S. Ospelkaus, M. H. G. de Miranda, A. Peer, B. Neyenhuis, J. J. Zirbel, S. Kotochigova, P. S. Julienne, D. S. Jin, and J. Ye, Science 322, 231 (2008). [2] S. Kotochigova, E. Tiesinga, and P. S. Julienne, submitted to New J. Phys. (2009).

Frequency metrology using highly charged ions

NASA Astrophysics Data System (ADS)

Crespo López-Urrutia, J. R.

2016-06-01

Due to the scaling laws of relativistic fine structure splitting, many forbidden optical transitions appear within the ground state configurations of highly charged ions (HCI). In some hydrogen-like ions, even the hyperfine splitting of the 1s ground state gives rise to optical transitions. Given the very low polarizability of HCI, such laser-accessible transitions are extremely impervious to external perturbations and systematics that limit optical clock performance and arise from AC and DC Stark effects, such as black-body radiation and light shifts. Moreover, AC and DC Zeeman splitting are symmetric due to the much larger relativistic spin-orbit coupling and corresponding fine-structure splitting. Appropriate choice of states or magnetic sub-states with suitable total angular momentum and magnetic quantum numbers can lead to a cancellation of residual quadrupolar shifts. All these properties are very advantageous for the proposed use of HCI forbidden lines as optical frequency standards. Extremely magnified relativistic, quantum electrodynamic, and nuclear size contributions to the binding energies of the optically active electrons make HCI ideal tools for fundamental research, as in proposed studies of a possible time variation of the fine structure constant. Beyond this, HCI that cannot be photoionized by vacuum-ultraviolet photons could also provide frequency standards for future lasers operating in that range.

First principles calculations of the magnetic and hyperfine properties of Fe/N/Fe and Fe/O/Fe multilayers in the ground state of cohesive energy

NASA Astrophysics Data System (ADS)

dos Santos, A. V.; Samudio Pérez, C. A.; Muenchen, D.; Anibele, T. P.

2015-01-01

The ground state properties of Fe/N/Fe and Fe/O/Fe multilayers were investigated using the first principles calculations. The calculations were performed using the Linearized Augmented Plane Wave (LAPW) method implemented in the Wien2k code. A supercell consisting of one layer of nitride (or oxide) between two layers of Fe in the bcc structure was used to model the structure of the multilayer. The research in new materials also stimulated theoretical and experimental studies of iron-based nitrides due to their variety of structural and magnetic properties for the potential applications as in high strength steels and for high corrosion resistance. It is obvious from many reports that magnetic iron nitrides such as γ-Fe4N and α-Fe16N2 have interesting magnetic properties, among these a high magnetisation saturation and a high density crimp. However, although Fe-N films and multilayers have many potential applications, they can be produced in many ways and are being extensively studied from the theoretical point of view there is no detailed knowledge of their electronic structure. Clearly, efforts to understand the influence of the nitrogen atoms on the entire electronic structure are needed as to correctly interpret the observed changes in the magnetic properties when going from Fe-N bulk compounds to multilayer structures. Nevertheless, the N atoms are not solely responsible for electronics alterations in solid compounds. Theoretical results showed that Fe4X bulk compounds, where X is a variable atom with increasing atomic number (Z), the nature of bonding between X and adjacent Fe atoms changes from more covalent to more ionic and the magnetic moments of Fe also increase for Z=7, i.e. N. This is an indicative that atoms with a Z number higher than 7, i.e., O, can produce several new alterations in the entire magnetic properties of Fe multilayers. This paper presents the first results of an ab-initio electronic structure calculations, performed for Fe-N and Fe-O multilayers. Firstly, the formation energy and the cohesive energy of the multilayers are discussed. For optimised values, the cohesive energy of the multilayers to obtain the lattice parameters at the equilibrium ground state was used, i.e. a new methodology for this calculus was applied. Secondly, the magnetic properties and hyperfine interactions (magnetic field, electric field gradient and the isomer shift) of the iron atoms of the multilayers are discussed.

Theoretical research of the spin-Hamiltonian parameters for two rhombic W5+ centers in KTiOPO4 (KTP) crystal through a two-mechanism model

NASA Astrophysics Data System (ADS)

Mei, Yang; Chen, Bo-Wei; Wei, Chen-Fu; Zheng, Wen-Chen

2016-09-01

The high-order perturbation formulas based on the two-mechanism model are employed to calculate the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) for two approximately rhombic W5+ centers in KTiOPO4 (KTP) crystal. In the model, both the widely-applied crystal-field (CF) mechanism concerning the interactions of CF excited states with the ground state and the generally-neglected charge-transfer (CT) mechanism concerning the interactions of CT excited states with the ground state are included. The calculated results agree with the experimental values, and the signs of constants Ai are suggested. The calculations indicate that (i) for the high valence state dn ions in crystals, the contributions to spin-Hamiltonian parameters should take into account both the CF and CT mechanisms and (ii) the large g-shifts |Δgi | (=|gi-ge |, where ge≈ 2.0023) for W5+ centers in crystals are due to the large spin-orbit parameter of free W5+ ion.

A High Resolution Spectroscopic Study of the Nu2 Band of Hydrogen Sulfide and the 1-0 Band of Hydrogen Iodide. Ph.D. Thesis - Maryland Univ.

NASA Technical Reports Server (NTRS)

Strow, L. L.

1981-01-01

A tunable diode laser spectrometer was constructed and used to study: (1) the effects of centrifugal distortion on the transition frequencies and strengths of the nu sub 2 band of H2S, and (2) nuclear quadrupole hyperfine structure in the 1-0 band of HI. A total of 126 line frequencies and 94 line strengths in the nu sub 2 band of H2S were measured. The average accuracy of the line frequency measurements was + or - 0.0016 cm. The line strengths were measured to an average accuracy of about 3 percent. The effect of the finite spectral width of the diode laser on the measurement of line strengths is discussed. The observed H2S line frequencies were fit to Watson's AS and NS reduced Hamiltonian in both the Ir and IIIr coordinate representations in order to determine the best set of rotation distortion constants for the upper state of the nu sub 2 band. Comparisons of the observed line strengths in this band to rigid rotor line strengths are also presented. Nuclear quadrupole hyperfine structure in the low J lines of the 1-0 band of HI was observed. The upper vibrational state nuclear quadrupole coupling constant, determined from the observed splittings, was -1850 MHz + or - 12 MHz or 1.2 percent + or - 0.7 percent larger than the ground state coupling constant.

New Nuclear Magnetic Moment of ^{209}Bi: Resolving the Bismuth Hyperfine Puzzle.

PubMed

Skripnikov, Leonid V; Schmidt, Stefan; Ullmann, Johannes; Geppert, Christopher; Kraus, Florian; Kresse, Benjamin; Nörtershäuser, Wilfried; Privalov, Alexei F; Scheibe, Benjamin; Shabaev, Vladimir M; Vogel, Michael; Volotka, Andrey V

2018-03-02

A recent measurement of the hyperfine splitting in the ground state of Li-like ^{208}Bi^{80+} has established a "hyperfine puzzle"-the experimental result exhibits a 7σ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017)NCAOBW2041-172310.1038/ncomms15484; J. P. Karr, Nat. Phys. 13, 533 (2017)NPAHAX1745-247310.1038/nphys4159]. We provide evidence that the discrepancy is caused by an inaccurate value of the tabulated nuclear magnetic moment (μ_{I}) of ^{209}Bi. We perform relativistic density functional theory and relativistic coupled cluster calculations of the shielding constant that should be used to extract the value of μ_{I}(^{209}Bi) and combine it with nuclear magnetic resonance measurements of Bi(NO_{3})_{3} in nitric acid solutions and of the hexafluoridobismuthate(V) BiF_{6}^{-} ion in acetonitrile. The result clearly reveals that μ_{I}(^{209}Bi) is much smaller than the tabulated value used previously. Applying the new magnetic moment shifts the theoretical prediction into agreement with experiment and resolves the hyperfine puzzle.

New Nuclear Magnetic Moment of 209Bi: Resolving the Bismuth Hyperfine Puzzle

NASA Astrophysics Data System (ADS)

Skripnikov, Leonid V.; Schmidt, Stefan; Ullmann, Johannes; Geppert, Christopher; Kraus, Florian; Kresse, Benjamin; Nörtershäuser, Wilfried; Privalov, Alexei F.; Scheibe, Benjamin; Shabaev, Vladimir M.; Vogel, Michael; Volotka, Andrey V.

2018-03-01

A recent measurement of the hyperfine splitting in the ground state of Li-like 80+208Bi has established a "hyperfine puzzle"—the experimental result exhibits a 7 σ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017), 10.1038/ncomms15484; J. P. Karr, Nat. Phys. 13, 533 (2017), 10.1038/nphys4159]. We provide evidence that the discrepancy is caused by an inaccurate value of the tabulated nuclear magnetic moment (μI) of 209Bi. We perform relativistic density functional theory and relativistic coupled cluster calculations of the shielding constant that should be used to extract the value of μI(209ipts>) and combine it with nuclear magnetic resonance measurements of Bi (NO3 )3 in nitric acid solutions and of the hexafluoridobismuthate(V) BiF6- ion in acetonitrile. The result clearly reveals that μI(209Bi) is much smaller than the tabulated value used previously. Applying the new magnetic moment shifts the theoretical prediction into agreement with experiment and resolves the hyperfine puzzle.

High-Fidelity Quantum Logic Gates Using Trapped-Ion Hyperfine Qubits.

PubMed

Ballance, C J; Harty, T P; Linke, N M; Sepiol, M A; Lucas, D M

2016-08-05

We demonstrate laser-driven two-qubit and single-qubit logic gates with respective fidelities 99.9(1)% and 99.9934(3)%, significantly above the ≈99% minimum threshold level required for fault-tolerant quantum computation, using qubits stored in hyperfine ground states of calcium-43 ions held in a room-temperature trap. We study the speed-fidelity trade-off for the two-qubit gate, for gate times between 3.8  μs and 520  μs, and develop a theoretical error model which is consistent with the data and which allows us to identify the principal technical sources of infidelity.

Optogalvanic spectroscopy of lanthanum hyperfine structure

NASA Astrophysics Data System (ADS)

Nelson, Amanda; Hankes, Jessie; Banner, Patrick; Olmschenk, Steven

2017-04-01

Optogalvanic spectroscopy is a sensitive technique to measure optical transitions of atoms and ions produced in a high voltage discharge. Advantages of this technique include a comparatively simple optical setup and the ability to interrogate excited state transitions. Here, we use optogalavanic spectroscopy in a hollow cathode lamp to measure the hyperfine spectrum of several transitions in lanthanum. Hyperfine coefficients are determined for the corresponding energy levels and compared to available previous measurements. This research is supported by the Army Research Office, Research Corporation for Science Advancement, and Denison University.

Role of different types of subsystems in a doubly driven Λ system in 87Rb

NASA Astrophysics Data System (ADS)

Pandey, Kanhaiya

2013-04-01

The well-known Λ system using two ground-state hyperfine levels, Fg=1 and Fg=2 of 5S1/2, and one hyperfine level, Fe=2 of excited state of 5P3/2 of 87Rb, has been recently studied using two counterpropagating control lasers [Sapam Ranjita Chanu, Kanhaiya Pandey, and Vasant Natarajan, Europhys. Lett.EULEEJ0295-507510.1209/0295-5075/98/44009 98, 44009 (2012)]. The experiment shows conversion of electromagnetically induced transparency into electromagnetically induced absorption because the doubly driven Λ system forms various subsystems. We here present a detailed theoretical study of the different possible subsystems created by this configuration. We also explore the possibility of tuning the strength of individual subsystems by changing the polarization of the control lasers.

Effect of Jahn-Teller ion in zinc sodium sulphate hexahydrate: a case of low hyperfine coupling constant for Cu(II) ion

NASA Astrophysics Data System (ADS)

Naidu, K. C.; Shiyamala, C.; Mithira, S.; Natarajan, B.; Venkatesan, R.; Rao, P. S.

2005-06-01

Single crystal electron paramagnetic resonance (EPR) studies of Cu(II) doped zinc sodium sulphate hexahydrate are carried out from room temperature (RT) to 123 K. The RT spectra show unresolved hyperfine lines and hence angular variation studies are also carried out at 123 K to obtain spin Hamiltonian parameters. The spin Hamiltonian parameters calculated from the 123 K spectra are: g(11)=2.039, g(22)=2.232, g(33)=2.394, A(11)=5.64 mT, A(22)=4.20 mT, and A(33)=7.94 mT. The g-matrix values at RT and 123 K have matched fairly well with each other. The low hyperfine value (A(33)), obtained at 123 K, has been explained by considering considerable admixture of d(x 2-y 2) ground state with d(z 2) excited state and the delocalization of the unpaired spin density onto the ligands. The admixture coefficients of ground state wave function are: a=0.346, b=0.935, c=0.055, d=0.040, e=-0.040, where a and b correspond to admixture coefficients for d(z 2) and d(x 2-y 2), respectively. Angular variation of Cu(II) resonances in the three orthogonal axes shows that the impurity has entered a substitutional site in the host lattice in place of Zn(II). Bonding parameters, kappa=0.295, P=245.4x10(-4), alpha(2)=0.709, alpha=0.8421 and alpha'=0.6034, have also been calculated to fully characterize the EPR.

Millimeter-wave spectroscopy of CoNO Produced by UV laser photolysis of Co(CO){sub 3}NO

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sakamoto, Ai; Hayashi, Masato; Harada, Kensuke

2008-10-07

The rotational spectrum of cobalt mononitrosyl (CoNO) produced by ultraviolet photolysis of Co(CO){sub 3}NO was observed in the millimeter-wave region. Seven rotational transitions in the ground state ranging from J=6-5 to 12-11, with hyperfine splittings due to the Co nucleus (I=7/2), were detected in a supersonic jet environment, while higher-frequency transitions in the range from J=29-28 to 35-34 were measured in the ground, {nu}{sub 1}, {nu}{sub 2}, {nu}{sub 3}, and 2{nu}{sub 2} vibrational states using a free-space absorption cell. It was confirmed from the observed spectral pattern that the CoNO molecule has a linear structure with the electronic ground statemore » of {sup 1}{sigma}{sup +} symmetry. The rotational lines in the 2{nu}{sub 2}({sigma}) and {nu}{sub 3} states were observed to be perturbed by Fermi resonance. The equilibrium rotational constant B{sub e} is determined to be 4682.207(15) MHz. The CoN bond length is derived to be 1.5842 A assuming the NO bond length of 1.1823 A. A large nuclear spin-rotation interaction constant, C{sub I}=123.8(11) kHz, was determined, suggesting a {sup 1}{pi} electronic excited state lying close to the ground state.« less

POLARIZED SCATTERING OF LIGHT FOR ARBITRARY MAGNETIC FIELDS WITH LEVEL-CROSSINGS FROM THE COMBINATION OF HYPERFINE AND FINE STRUCTURE SPLITTINGS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sowmya, K.; Nagendra, K. N.; Sampoorna, M.

2015-12-01

Interference between magnetic substates of the hyperfine structure states belonging to different fine structure states of the same term influences the polarization for some of the diagnostically important lines of the Sun's spectrum, like the sodium and lithium doublets. The polarization signatures of this combined interference contain information on the properties of the solar magnetic fields. Motivated by this, in the present paper, we study the problem of polarized scattering on a two-term atom with hyperfine structure by accounting for the partial redistribution in the photon frequencies arising due to the Doppler motions of the atoms. We consider the scatteringmore » atoms to be under the influence of a magnetic field of arbitrary strength and develop a formalism based on the Kramers–Heisenberg approach to calculate the scattering cross section for this process. We explore the rich polarization effects that arise from various level-crossings in the Paschen–Back regime in a single scattering case using the lithium atomic system as a concrete example that is relevant to the Sun.« less

Observation of the hyperfine spectrum of antihydrogen.

PubMed

Ahmadi, M; Alves, B X R; Baker, C J; Bertsche, W; Butler, E; Capra, A; Carruth, C; Cesar, C L; Charlton, M; Cohen, S; Collister, R; Eriksson, S; Evans, A; Evetts, N; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Isaac, C A; Ishida, A; Johnson, M A; Jones, S A; Jonsell, S; Kurchaninov, L; Madsen, N; Mathers, M; Maxwell, D; McKenna, J T K; Menary, S; Michan, J M; Momose, T; Munich, J J; Nolan, P; Olchanski, K; Olin, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sacramento, R L; Sameed, M; Sarid, E; Silveira, D M; Stracka, S; Stutter, G; So, C; Tharp, T D; Thompson, J E; Thompson, R I; van der Werf, D P; Wurtele, J S

2017-08-02

The observation of hyperfine structure in atomic hydrogen by Rabi and co-workers and the measurement of the zero-field ground-state splitting at the level of seven parts in 10 13 are important achievements of mid-twentieth-century physics. The work that led to these achievements also provided the first evidence for the anomalous magnetic moment of the electron, inspired Schwinger's relativistic theory of quantum electrodynamics and gave rise to the hydrogen maser, which is a critical component of modern navigation, geo-positioning and very-long-baseline interferometry systems. Research at the Antiproton Decelerator at CERN by the ALPHA collaboration extends these enquiries into the antimatter sector. Recently, tools have been developed that enable studies of the hyperfine structure of antihydrogen-the antimatter counterpart of hydrogen. The goal of such studies is to search for any differences that might exist between this archetypal pair of atoms, and thereby to test the fundamental principles on which quantum field theory is constructed. Magnetic trapping of antihydrogen atoms provides a means of studying them by combining electromagnetic interaction with detection techniques that are unique to antimatter. Here we report the results of a microwave spectroscopy experiment in which we probe the response of antihydrogen over a controlled range of frequencies. The data reveal clear and distinct signatures of two allowed transitions, from which we obtain a direct, magnetic-field-independent measurement of the hyperfine splitting. From a set of trials involving 194 detected atoms, we determine a splitting of 1,420.4 ± 0.5 megahertz, consistent with expectations for atomic hydrogen at the level of four parts in 10 4 . This observation of the detailed behaviour of a quantum transition in an atom of antihydrogen exemplifies tests of fundamental symmetries such as charge-parity-time in antimatter, and the techniques developed here will enable more-precise such tests.

Observation of the hyperfine spectrum of antihydrogen

NASA Astrophysics Data System (ADS)

Ahmadi, M.; Alves, B. X. R.; Baker, C. J.; Bertsche, W.; Butler, E.; Capra, A.; Carruth, C.; Cesar, C. L.; Charlton, M.; Cohen, S.; Collister, R.; Eriksson, S.; Evans, A.; Evetts, N.; Fajans, J.; Friesen, T.; Fujiwara, M. C.; Gill, D. R.; Gutierrez, A.; Hangst, J. S.; Hardy, W. N.; Hayden, M. E.; Isaac, C. A.; Ishida, A.; Johnson, M. A.; Jones, S. A.; Jonsell, S.; Kurchaninov, L.; Madsen, N.; Mathers, M.; Maxwell, D.; McKenna, J. T. K.; Menary, S.; Michan, J. M.; Momose, T.; Munich, J. J.; Nolan, P.; Olchanski, K.; Olin, A.; Pusa, P.; Rasmussen, C. Ø.; Robicheaux, F.; Sacramento, R. L.; Sameed, M.; Sarid, E.; Silveira, D. M.; Stracka, S.; Stutter, G.; So, C.; Tharp, T. D.; Thompson, J. E.; Thompson, R. I.; van der Werf, D. P.; Wurtele, J. S.

2017-08-01

The observation of hyperfine structure in atomic hydrogen by Rabi and co-workers and the measurement of the zero-field ground-state splitting at the level of seven parts in 1013 are important achievements of mid-twentieth-century physics. The work that led to these achievements also provided the first evidence for the anomalous magnetic moment of the electron, inspired Schwinger’s relativistic theory of quantum electrodynamics and gave rise to the hydrogen maser, which is a critical component of modern navigation, geo-positioning and very-long-baseline interferometry systems. Research at the Antiproton Decelerator at CERN by the ALPHA collaboration extends these enquiries into the antimatter sector. Recently, tools have been developed that enable studies of the hyperfine structure of antihydrogen—the antimatter counterpart of hydrogen. The goal of such studies is to search for any differences that might exist between this archetypal pair of atoms, and thereby to test the fundamental principles on which quantum field theory is constructed. Magnetic trapping of antihydrogen atoms provides a means of studying them by combining electromagnetic interaction with detection techniques that are unique to antimatter. Here we report the results of a microwave spectroscopy experiment in which we probe the response of antihydrogen over a controlled range of frequencies. The data reveal clear and distinct signatures of two allowed transitions, from which we obtain a direct, magnetic-field-independent measurement of the hyperfine splitting. From a set of trials involving 194 detected atoms, we determine a splitting of 1,420.4 ± 0.5 megahertz, consistent with expectations for atomic hydrogen at the level of four parts in 104. This observation of the detailed behaviour of a quantum transition in an atom of antihydrogen exemplifies tests of fundamental symmetries such as charge-parity-time in antimatter, and the techniques developed here will enable more-precise such tests.

The ASACUSA antihydrogen and hydrogen program: results and prospects

NASA Astrophysics Data System (ADS)

Malbrunot, C.; Amsler, C.; Arguedas Cuendis, S.; Breuker, H.; Dupre, P.; Fleck, M.; Higaki, H.; Kanai, Y.; Kolbinger, B.; Kuroda, N.; Leali, M.; Mäckel, V.; Mascagna, V.; Massiczek, O.; Matsuda, Y.; Nagata, Y.; Simon, M. C.; Spitzer, H.; Tajima, M.; Ulmer, S.; Venturelli, L.; Widmann, E.; Wiesinger, M.; Yamazaki, Y.; Zmeskal, J.

2018-03-01

The goal of the ASACUSA-CUSP collaboration at the Antiproton Decelerator of CERN is to measure the ground-state hyperfine splitting of antihydrogen using an atomic spectroscopy beamline. A milestone was achieved in 2012 through the detection of 80 antihydrogen atoms 2.7 m away from their production region. This was the first observation of `cold' antihydrogen in a magnetic field free region. In parallel to the progress on the antihydrogen production, the spectroscopy beamline was tested with a source of hydrogen. This led to a measurement at a relative precision of 2.7×10-9 which constitutes the most precise measurement of the hydrogen hyperfine splitting in a beam. Further measurements with an upgraded hydrogen apparatus are motivated by CPT and Lorentz violation tests in the framework of the Standard Model Extension. Unlike for hydrogen, the antihydrogen experiment is complicated by the difficulty of synthesizing enough cold antiatoms in the ground state. The first antihydrogen quantum states scan at the entrance of the spectroscopy apparatus was realized in 2016 and is presented here. The prospects for a ppm measurement are also discussed. This article is part of the Theo Murphy meeting issue `Antiproton physics in the ELENA era'.

The ASACUSA antihydrogen and hydrogen program: results and prospects

PubMed Central

Amsler, C.; Arguedas Cuendis, S.; Breuker, H.; Dupre, P.; Fleck, M.; Higaki, H.; Kanai, Y.; Kolbinger, B.; Kuroda, N.; Leali, M.; Mäckel, V.; Mascagna, V.; Massiczek, O.; Matsuda, Y.; Nagata, Y.; Simon, M. C.; Spitzer, H.; Tajima, M.; Venturelli, L.; Widmann, E.; Wiesinger, M.; Yamazaki, Y.; Zmeskal, J.

2018-01-01

The goal of the ASACUSA-CUSP collaboration at the Antiproton Decelerator of CERN is to measure the ground-state hyperfine splitting of antihydrogen using an atomic spectroscopy beamline. A milestone was achieved in 2012 through the detection of 80 antihydrogen atoms 2.7 m away from their production region. This was the first observation of ‘cold’ antihydrogen in a magnetic field free region. In parallel to the progress on the antihydrogen production, the spectroscopy beamline was tested with a source of hydrogen. This led to a measurement at a relative precision of 2.7×10−9 which constitutes the most precise measurement of the hydrogen hyperfine splitting in a beam. Further measurements with an upgraded hydrogen apparatus are motivated by CPT and Lorentz violation tests in the framework of the Standard Model Extension. Unlike for hydrogen, the antihydrogen experiment is complicated by the difficulty of synthesizing enough cold antiatoms in the ground state. The first antihydrogen quantum states scan at the entrance of the spectroscopy apparatus was realized in 2016 and is presented here. The prospects for a ppm measurement are also discussed. This article is part of the Theo Murphy meeting issue ‘Antiproton physics in the ELENA era’. PMID:29459412

In-beam measurement of the hydrogen hyperfine splitting and prospects for antihydrogen spectroscopy

NASA Astrophysics Data System (ADS)

Diermaier, M.; Jepsen, C. B.; Kolbinger, B.; Malbrunot, C.; Massiczek, O.; Sauerzopf, C.; Simon, M. C.; Zmeskal, J.; Widmann, E.

2017-06-01

Antihydrogen, the lightest atom consisting purely of antimatter, is an ideal laboratory to study the CPT symmetry by comparison with hydrogen. With respect to absolute precision, transitions within the ground-state hyperfine structure (GS-HFS) are most appealing by virtue of their small energy separation. ASACUSA proposed employing a beam of cold antihydrogen atoms in a Rabi-type experiment, to determine the GS-HFS in a field-free region. Here we present a measurement of the zero-field hydrogen GS-HFS using the spectroscopy apparatus of ASACUSA's antihydrogen experiment. The measured value of νHF=1,420,405,748.4(3.4) (1.6) Hz with a relative precision of 2.7 × 10-9 constitutes the most precise determination of this quantity in a beam and verifies the developed spectroscopy methods for the antihydrogen HFS experiment to the p.p.b. level. Together with the recently presented observation of antihydrogen atoms 2.7 m downstream of the production region, the prerequisites for a measurement with antihydrogen are now available within the ASACUSA collaboration.

In-beam measurement of the hydrogen hyperfine splitting and prospects for antihydrogen spectroscopy.

PubMed

Diermaier, M; Jepsen, C B; Kolbinger, B; Malbrunot, C; Massiczek, O; Sauerzopf, C; Simon, M C; Zmeskal, J; Widmann, E

2017-06-12

Antihydrogen, the lightest atom consisting purely of antimatter, is an ideal laboratory to study the CPT symmetry by comparison with hydrogen. With respect to absolute precision, transitions within the ground-state hyperfine structure (GS-HFS) are most appealing by virtue of their small energy separation. ASACUSA proposed employing a beam of cold antihydrogen atoms in a Rabi-type experiment, to determine the GS-HFS in a field-free region. Here we present a measurement of the zero-field hydrogen GS-HFS using the spectroscopy apparatus of ASACUSA's antihydrogen experiment. The measured value of ν HF =1,420,405,748.4(3.4) (1.6) Hz with a relative precision of 2.7 × 10 -9 constitutes the most precise determination of this quantity in a beam and verifies the developed spectroscopy methods for the antihydrogen HFS experiment to the p.p.b. level. Together with the recently presented observation of antihydrogen atoms 2.7 m downstream of the production region, the prerequisites for a measurement with antihydrogen are now available within the ASACUSA collaboration.

In-beam measurement of the hydrogen hyperfine splitting and prospects for antihydrogen spectroscopy

PubMed Central

Diermaier, M.; Jepsen, C. B.; Kolbinger, B.; Malbrunot, C.; Massiczek, O.; Sauerzopf, C.; Simon, M. C.; Zmeskal, J.; Widmann, E.

2017-01-01

Antihydrogen, the lightest atom consisting purely of antimatter, is an ideal laboratory to study the CPT symmetry by comparison with hydrogen. With respect to absolute precision, transitions within the ground-state hyperfine structure (GS-HFS) are most appealing by virtue of their small energy separation. ASACUSA proposed employing a beam of cold antihydrogen atoms in a Rabi-type experiment, to determine the GS-HFS in a field-free region. Here we present a measurement of the zero-field hydrogen GS-HFS using the spectroscopy apparatus of ASACUSA's antihydrogen experiment. The measured value of νHF=1,420,405,748.4(3.4) (1.6) Hz with a relative precision of 2.7 × 10−9 constitutes the most precise determination of this quantity in a beam and verifies the developed spectroscopy methods for the antihydrogen HFS experiment to the p.p.b. level. Together with the recently presented observation of antihydrogen atoms 2.7 m downstream of the production region, the prerequisites for a measurement with antihydrogen are now available within the ASACUSA collaboration. PMID:28604657

Precision Muonium Spectroscopy

NASA Astrophysics Data System (ADS)

Jungmann, Klaus P.

2016-09-01

The muonium atom is the purely leptonic bound state of a positive muon and an electron. It has a lifetime of 2.2 µs. The absence of any known internal structure provides for precision experiments to test fundamental physics theories and to determine accurate values of fundamental constants. In particular ground state hyperfine structure transitions can be measured by microwave spectroscopy to deliver the muon magnetic moment. The frequency of the 1s-2s transition in the hydrogen-like atom can be determined with laser spectroscopy to obtain the muon mass. With such measurements fundamental physical interactions, in particular quantum electrodynamics, can also be tested at highest precision. The results are important input parameters for experiments on the muon magnetic anomaly. The simplicity of the atom enables further precise experiments, such as a search for muonium-antimuonium conversion for testing charged lepton number conservation and searches for possible antigravity of muons and dark matter.

Molecular beam study of the a 3Σ+ state of NaK up to the dissociation limit

NASA Astrophysics Data System (ADS)

Temelkov, I.; Knöckel, H.; Pashov, A.; Tiemann, E.

2015-03-01

We provide spectroscopic data for the a 3Σ+ state of the 23Na39K molecule. The experiment is done in an ultrasonic beam apparatus, starting from the ground state X 1Σ+and driving the population to the a 3Σ+ state, using a Λ scheme with fixed pump and scanning dump laser. The signals are observed as dips of the total fluorescence. The intermediate level is chosen to be strongly perturbed by the B 1Π/c 3Σ+ states mixing to overcome the singlet-triplet transfer prohibition. We observed highly resolved hyperfine spectra of various rovibrational levels of the a 3Σ+state from va=2 up to the highest vibrational levels for rotational quantum numbers Na=4 ,6 ,8 . By the typical experimental linewidth of 17 MHz, the vibrational dependence of the hyperfine splitting is clearly revealed for NaK. The absolute frequency measurements of the vibrational levels are used for improvement of the a 3Σ+ potential curve and of the derived scattering length of all natural isotope combinations. Applying the Λ scheme in the reverse direction can provide a pathway for efficient transfer of ultracold 23Na39K molecules from the Na(3 s )+K(4 s ) asymptote to the lowest levels of the ground state. We show spectra that couple the absolute ground state vX=0 ,J =0 with an appropriate intermediate state for direct realization of the reverse path. The refined theoretical model of the coupled excited states of the Na(3 s )+K(4 p ) asymptote allows predictions of efficient paths for 23Na40K ; one example is calculated.

Hyperfine structure measurements of neutral vanadium by laser-induced fluorescence spectroscopy in the wavelength range from 750 nm to 860 nm

NASA Astrophysics Data System (ADS)

Başar, Gü.; Güzelçimen, F.; Öztürk, I. K.; Er, A.; Bingöl, D.; Kröger, S.; Başar, Gö.

2017-11-01

The hyperfine structure of 57 spectral lines of neutral vanadium has been investigated using a hollow cathode lamp by laser-induced fluorescence spectroscopy in the wavelength range from 750 nm to 860 nm. New magnetic dipole hyperfine structure constants A have been determined for 14 atomic energy levels and new electric quadrupole hyperfine structure constants B for two levels. Additionally previously published hyperfine structure constants A of 56 levels have been measured again. In five cases, the old A values have been rejected and replaced by improved values.

Spectroscopy of the 1/2 2S → 3/2 2P transition in Yb ii: Isotope shifts, hyperfine splitting, and branching ratios

NASA Astrophysics Data System (ADS)

Feldker, T.; Fürst, H.; Ewald, N. V.; Joger, J.; Gerritsma, R.

2018-03-01

We report on spectroscopic results on the 1/2 2S → 3/2 2P transition in single trapped Yb+ ions. We measure the isotope shifts for all stable Yb+ isotopes except +173Yb, as well as the hyperfine splitting of the 3/2 2P state in +171Yb. Our results are in agreement with previous measurements but are a factor of 5-9 more precise. For the hyperfine constant A (3/2 2P)=875.4 (10 )MHz our results also agree with previous measurements but deviate significantly from theoretical predictions. We present experimental results on the branching ratios for the decay of the 3/2 2P state. We find branching fractions for the decay to the 3/2 2D state and 5/2 2D state of 0.17(1)% and 1.08(5)%, respectively, in rough agreement with theoretical predictions. Furthermore, we measured the isotope shifts of the 7/2 2F →1D[5/2 ] 5 /2 transition and determine the hyperfine structure constant for the 1D[5/2 ] 5 /2 state in +171Yb to be A (1D[5/2 ] 5 /2)=-107 (6 ) MHz .

Theoretical study of the hyperfine-interaction constants and the isotope-shift factors for the 3 s21S0-3 s 3 p 3,1P1o transitions in Al+

NASA Astrophysics Data System (ADS)

Zhang, Tingxian; Xie, Luyou; Li, Jiguang; Lu, Zehuang

2017-07-01

We calculated the magnetic dipole and the electric quadrupole hyperfine interaction constants of 3 s 3 p 3,1P1o states and the isotope shift, including mass and field shift, factors for transitions from these two states to the ground state 3 s 2 1S0 in Al+ ions using the multiconfiguration Dirac-Hartree-Fock method. The effects of the electron correlations and the Breit interaction on these physical quantities were investigated in detail based on the active space approach. It is found that the core-core and the higher order correlations are considerable for evaluating the uncertainties of the atomic parameters concerned. The uncertainties of the hyperfine interaction constants in this work are less than 1.6%. Although the isotope shift factors are highly sensitive to the electron correlations, reasonable uncertainties were obtained by exploring the effects of the electron correlations. Moreover, we found that the relativistic nuclear recoil corrections to the mass shift factors are very small and insensitive to the electron correlations for Al+. These atomic parameters present in this work are valuable for extracting the nuclear electric quadrupole moments and the mean-square charge radii of Al isotopes.

Research investigation directed toward extending the useful range of the electromagnetic spectrum

NASA Technical Reports Server (NTRS)

Hartmann, S. R.

1971-01-01

The lifetimes and fine structure of He(-) were studied using time-of-flight techniques and quenching by a static axial magnetic field. Using level-crossing spectroscopy the hyperfine constants A and B and the lifetime of the 3 2P3/2 state of Li-7 were measured. Polarization of the Ru 7S level was created as a first step in determining the hyperfine structure of the alkali excited S state. The parametric interaction between light and microwaves in optically pumped Rb-87 vapor were investigated. Measurements and analyses of transitions in formaldehyde and its isotopic species and in the lowest two excited vibrational states of H2CO were also made, as well as of transitions in furan, pyrrole, formic acid, and cyanoacetylene. The Hanle effect was studied in the NO molecule, and RF oscillators were developed with flat, wideband output to observe excited state hyperfine transitions at zero field. Data was generated on the time-dependent behavior of photon echoes in ruby. Stimulated Raman scattering was studied in atomic Tl vapor. A Q switched, temperature-tuned ruby laser was developed which operates between 6934 and 6938 A. The frequency shift due to resonant interaction between identical radiating atoms was calculated.

Using Hyperfine Structure to Quantify the Effects of Substitution on the Electron Distribution Within a Pyridine Ring: a Study of 2-, 3-, and 4-PICOLYLAMINE

NASA Astrophysics Data System (ADS)

McDivitt, Lindsey M.; Himes, Korrina M.; Bailey, Josiah R.; McMahon, Timothy J.; Bird, Ryan G.

2017-06-01

The ground state rotational spectra of the three methylamine substituted pyridines, 2-, 3-, and 4-picolylamine, were collected and analyzed over the frequency range of 7-17.5 GHz using chirped-pulsed Fourier transform microwave spectroscopy. All three molecules show a distinctive quadrupole splitting, which is representative of the local electronic environment around the two different ^{14}N nuclei, with the pyridine nitrogen being particularly sensitive to the pi-electron distribution within the ring. The role that the position of the methylamine group plays on the quadrupole coupling constants on both nitrogens will be discussed and compared to other substituted pyridines.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de; Yachmenev, Andrey

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in verymore » good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.« less

Hyperfine interaction constants of 14NO2 in 14 500-16 800 cm-1 energy region

NASA Astrophysics Data System (ADS)

Tada, Kohei; Hirata, Michihiro; Kasahara, Shunji

2017-10-01

We observed hyperfine-resolved high-resolution fluorescence excitation spectra of k = 0, N = 1 ← 0 transitions in 82 vibronic bands of the à 2B2 ← X ˜ 2A1 system of 14NO2 in the 14 500-16 800 cm-1 region by crossing a jet-cooled molecular beam and a single-mode dye laser beam at right angles. We determined hyperfine interaction constants of the lower and upper states for all the observed vibronic bands based on the analysis of the hyperfine structures of k = 0, N = 1 ← 0 transitions. Most of the determined Fermi contact interaction constants were found to be distributed in 0.0013-0.0038 cm-1, which are intermediate in magnitude between those in lower and higher energy region reported by other groups. A sharp decreasing of the Fermi contact interaction constant was found in 16 200-16 600 cm-1, and it may be caused by the interaction with the dark C ˜ 2A2 state. The hyperfine interaction constants are powerful clues to obtain reliable vibronic assignment. We tentatively assigned vibronic bands located at 14 836 cm-1, 15 586 cm-1, and 16 322 cm-1 as the transitions to the intrinsic (0,7,0), (0,8,0), and (0,9,0) vibrational levels of the à 2B2 state, respectively.

Arbitrary Dicke-State Control of Symmetric Rydberg Ensembles

NASA Astrophysics Data System (ADS)

Deutsch, Ivan

2017-04-01

We study the production of arbitrary superpositions of Dicke states via optimal control. We show that N atomic hyperfine qubits, interacting symmetrically via the Rydberg blockade, are well described by the Jaynes-Cummings Model (JCM), familiar in cavity QED. In this isomorphism, the presence or absence of a collective Rydberg excitation plays the role of the two-level system and the number of symmetric excitations of the hyperfine qubits plays the role of the bosonic excitations of the JCM. This system is fully controllable through the addition of phase-modulated microwaves that drive transitions between the Rydberg-dressed states. In the weak dressing regime, this results in a single-axis twisting Hamiltonian, plus time-dependent rotations of the collective spin. For strong dressing we control the entire Jaynes-Cummings ladder. Using optimal control, we design microwave waveforms that can generate arbitrary states in the symmetric subspace. This includes cat states, Dicke states, and spin squeezed states. With currently feasible parameters, it is possible to generate arbitrary symmetric states of _10 hyperfine qubits in 1 microsec, assuming a fast microwave phase switching time. The same control can be achieved with a ``dressed-ground control'' scheme, which reduces the demands for fast phase switching at the expense of increased total control time. More generally, we can achieve control on larger ensembles of qubits by designing waveforms that are bandwidth limited within the coherence time of the system. We use this to study general questions of the ``quantum speed limit'' and information content in a waveform that is needed to generate arbitrary quantum states.

Spin-orbit-coupled Fermi gases of two-electron ytterbium atoms

NASA Astrophysics Data System (ADS)

He, Chengdong; Song, Bo; Haciyev, Elnur; Ren, Zejian; Seo, Bojeong; Zhang, Shanchao; Liu, Xiong-Jun; Jo, Gyu-Boong

2017-04-01

Spin-orbit coupling (SOC) has been realized in bosonic and fermionic atomic gases opening an avenue to novel physics associated with spin-momentum locking. In this talk, we will demonstrate all-optical method coupling two hyperfine ground states of 173Yb fermions through a narrow optical transition 1S0 -> 3P1. An optical AC Stark shift is applied to split the ground hyperfine levels and separate out an effective spin-1/2 subspace from other spin states for the realization of SOC. The spin dephasing dynamics and the asymmetric momentum distribution of the spin-orbit coupled Fermi gas are observed as a hallmark of SOC. The implementation of all-optical SOC for ytterbium fermions should offer a new route to a long-lived spin-orbit coupled Fermi gas and greatly expand our capability in studying novel spin-orbit physics with alkaline-earth-like atoms. Other ongoing experimental works related to SOC will be also discussed. Funded by Croucher Foundation and Research Grants Council (RGC) of Hong Kong (Project ECS26300014, GRF16300215, GRF16311516, and Croucher Innovation Grants); MOST (Grant No. 2016YFA0301604) and NSFC (No. 11574008).

Isomer Shift and Magnetic Moment of the Long-Lived 1/2^{+} Isomer in _{30}^{79}Zn_{49}: Signature of Shape Coexistence near ^{78}Ni.

PubMed

Yang, X F; Wraith, C; Xie, L; Babcock, C; Billowes, J; Bissell, M L; Blaum, K; Cheal, B; Flanagan, K T; Garcia Ruiz, R F; Gins, W; Gorges, C; Grob, L K; Heylen, H; Kaufmann, S; Kowalska, M; Kraemer, J; Malbrunot-Ettenauer, S; Neugart, R; Neyens, G; Nörtershäuser, W; Papuga, J; Sánchez, R; Yordanov, D T

2016-05-06

Collinear laser spectroscopy is performed on the _{30}^{79}Zn_{49} isotope at ISOLDE-CERN. The existence of a long-lived isomer with a few hundred milliseconds half-life is confirmed, and the nuclear spins and moments of the ground and isomeric states in ^{79}Zn as well as the isomer shift are measured. From the observed hyperfine structures, spins I=9/2 and I=1/2 are firmly assigned to the ground and isomeric states. The magnetic moment μ (^{79}Zn)=-1.1866(10)μ_{N}, confirms the spin-parity 9/2^{+} with a νg_{9/2}^{-1} shell-model configuration, in excellent agreement with the prediction from large scale shell-model theories. The magnetic moment μ (^{79m}Zn)=-1.0180(12)μ_{N} supports a positive parity for the isomer, with a wave function dominated by a 2h-1p neutron excitation across the N=50 shell gap. The large isomer shift reveals an increase of the intruder isomer mean square charge radius with respect to that of the ground state, δ⟨r_{c}^{2}⟩^{79,79m}=+0.204(6)  fm^{2}, providing first evidence of shape coexistence.

The far-infrared laser magnetic resonance spectrum of the SiH radical and determination of ground state parameters

NASA Technical Reports Server (NTRS)

Brown, J. M.; Curl, R. F.; Evenson, K. M.

1984-01-01

The far-infrared laser magnetic resonance spectrum of the SiH radical in the v = O level of its X2Pi state has been recorded. The signals are rather weak. The molecules were generated in the reaction between fluorine atoms and SiH4. Rotational transitions have been detected in both 2Pi1/2 and 2Pi3/2 spin components but no fine structure transitions between the spin components were observed. Proton hyperfine splittings were resolved on some lines. The measurements have been analyzed, subjected to a least-squares fit using an effective Hamiltonian, and the appropriate molecular parameters determined. The weakness of the spectrum and the failure of attempts to power saturate favorable lines are both consistent with a small value for the electric dipole moment for SiH.

Changes in the mean square charge radii and electromagnetic moments of neutron-deficient Bi isotopes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barzakh, A. E., E-mail: barzakh@mail.ru; Batist, L. Kh.; Fedorov, D. V.

In-source laser spectroscopy experiments for neutron deficient bismuth isotopes at the 306.77 nm atomic transition were carried out at the IRIS (Investigation of Radioactive Isotopes on Synchrocyclotron) facility of Petersburg Nuclear Physics Institute (PNPI). New data on isotope shifts and hyperfine structure for {sup 189–198,} {sup 211}Bi isotopes and isomers were obtained. The changes in the mean-square charge radii and the magnetic moment values were deduced. Marked deviation from the nearly spherical behavior for ground states of bismuth isotopes at N < 109 is demonstrated, in contrast to the lead and thallium isotopic chains. The big isomer shift between Imore » = 1/2 (intruder) and I = 9/2 (normal) states for odd Bi isotopes (A = 193, 195, 197) was found.« less

Hyperfine excitation of OH+ by H

NASA Astrophysics Data System (ADS)

Lique, François; Bulut, Niyazi; Roncero, Octavio

2016-10-01

The OH+ ions are widespread in the interstellar medium and play an important role in the interstellar chemistry as they act as precursors to the H2O molecule. Accurate determination of their abundance rely on their collisional rate coefficients with atomic hydrogen and electrons. In this paper, we derive OH+-H fine and hyperfine-resolved rate coefficients by extrapolating recent quantum wave packet calculations for the OH+ + H collisions, including inelastic and exchange processes. The extrapolation method used is based on the infinite order sudden approach. State-to-state rate coefficients between the first 22 fine levels and 43 hyperfine levels of OH+ were obtained for temperatures ranging from 10 to 1000 K. Fine structure-resolved rate coefficients present a strong propensity rule in favour of Δj = ΔN transitions. The Δj = ΔF propensity rule is observed for the hyperfine transitions. The new rate coefficients will help significantly in the interpretation of OH+ spectra from photon-dominated region (PDR), and enable the OH+ molecule to become a powerful astrophysical tool for studying the oxygen chemistry.

Theory of the n = 2 levels in muonic helium-3 ions

NASA Astrophysics Data System (ADS)

Franke, Beatrice; Krauth, Julian J.; Antognini, Aldo; Diepold, Marc; Kottmann, Franz; Pohl, Randolf

2017-12-01

The present knowledge of Lamb shift, fine-, and hyperfine structure of the 2S and 2P states in muonic helium-3 ions is reviewed in anticipation of the results of a first measurement of several 2S → 2P transition frequencies in the muonic helium-3 ion, μ3He+. This ion is the bound state of a single negative muon μ- and a bare helium-3 nucleus (helion), 3He++. A term-by-term comparison of all available sources, including new, updated, and so far unpublished calculations, reveals reliable values and uncertainties of the QED and nuclear structure-dependent contributions to the Lamb shift and the hyperfine splitting. These values are essential for the determination of the helion rms charge radius and the nuclear structure effects to the hyperfine splitting in μ3He+. With this review we continue our series of theory summaries in light muonic atoms [see A. Antognini et al., Ann. Phys. 331, 127 (2013); J.J. Krauth et al., Ann. Phys. 366, 168 (2016); and M. Diepold et al. arXiv:1606.05231 (2016)].

Reanalysis and extension of the MnH A7Π- X7Σ + (0, 0) band: Fine structure and hyperfine-induced rotational branches

NASA Astrophysics Data System (ADS)

Varberg, Thomas D.; Gray, Jeffrey A.; Field, Robert W.; Merer, Anthony J.

1992-12-01

The A7Π- X7Σ + (0, 0) band of MnH at 568 nm has been recorded by laser fluorescence excitation spectroscopy. The original rotational analysis of Nevin [ Proc. R. Irish Acad.48A, 1-45 (1942); 50A, 123-137 (1945)] has been extended with some corrections at low J. Systematic internal hyperfine perturbations in the X7Σ + state, caused by the Δ N = 0, Δ J = ±1 matrix elements of the 55Mn hyperfine term in the Hamiltonian, have been observed in all seven electron spin components over the entire range of N″ studied. These perturbations destroy the "goodness" of J″ as a quantum number, giving rise to hyperfine-induced Δ J = ±2 rotational branches and to observable energy shifts of the most severely affected levels. The A7Π state, with A = 40.5 cm -1 and B = 6.35 cm -1, evolves rapidly from Hund's case ( a) to case ( b) coupling, which produces anomalous branch patterns at low J. A total of 156 rotational branches have been identified and fitted by least squares to an effective Hamiltonian, providing precise values for the rotational and fine structure constants. Values of the principal constants determined in the fit are (1σ errors in units of the last digit are listed in parentheses): The fine structures of the A7Π and X7Σ + states confirm the assignment of the A ← X transition as Mn 4 pπ ← 4 sσ in the presence of a spectator, nonbonding Mn 3 d5 ( 6S) open core.

Iron state in iron nanoparticles with and without zirconium

NASA Astrophysics Data System (ADS)

Filippov, V. P.; Khasanov, A. M.; Lauer, Yu. A.

2017-11-01

Mössbauer and X-ray methods are used for investigations of structure, stability and characteristics of pure-iron grain and two iron-zirconium alloys such as Fe + 5 wt.% Zr and Fe + 10 wt.% Zr. The used powder was ground for 24 h in a SPEX Model 8000 mill shaker. Complex nanoparticles are found, which change their properties under milling. Mössbauer spectral parameters are obtained for investigated materials. Milling results in formation of nanosized particles with two states of iron atoms: one main part is pure α-Fe and another part of iron atoms displaced in grain boundaries or defective zones in which hyperfine magnetic splitting decrease to ˜ 30.0 T. In alloys with Zr three iron states are formed in each alloy, main part of iron is in the form of α-Fe and another two states depend on the concentration of Zr and represent iron in grain boundaries with Zr atoms in nearest neighbor. The changing of iron states is discussed.

RADIATIVE TRANSFER MODELING OF THE ENIGMATIC SCATTERING POLARIZATION IN THE SOLAR Na i D{sub 1} LINE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belluzzi, Luca; Bueno, Javier Trujillo; Degl’Innocenti, Egidio Landi

2015-12-01

The modeling of the peculiar scattering polarization signals observed in some diagnostically important solar resonance lines requires the consideration of the detailed spectral structure of the incident radiation field as well as the possibility of ground level polarization, along with the atom's hyperfine structure and quantum interference between hyperfine F-levels pertaining either to the same fine structure J-level, or to different J-levels of the same term. Here we present a theoretical and numerical approach suitable for solving this complex non-LTE radiative transfer problem. This approach is based on the density-matrix metalevel theory (where each level is viewed as a continuousmore » distribution of sublevels) and on accurate formal solvers of the transfer equations and efficient iterative methods. We show an application to the D-lines of Na i, with emphasis on the enigmatic D{sub 1} line, pointing out the observable signatures of the various physical mechanisms considered. We demonstrate that the linear polarization observed in the core of the D{sub 1} line may be explained by the effect that one gets when the detailed spectral structure of the anisotropic radiation responsible for the optical pumping is taken into account. This physical ingredient is capable of introducing significant scattering polarization in the core of the Na i D{sub 1} line without the need for ground-level polarization.« less

Optical Lattice Clocks with Weakly Bound Molecules.

PubMed

Borkowski, Mateusz

2018-02-23

Optical molecular clocks promise unparalleled sensitivity to the temporal variation of the electron-to-proton mass ratio and insight into possible new physics beyond the standard model. We propose to realize a molecular clock with bosonic ^{174}Yb_{2} molecules, where the forbidden ^{1}S_{0}→^{3}P_{0} clock transition would be induced magnetically. The use of a bosonic species avoids possible complications due to the hyperfine structure present in fermionic species. While direct clock line photoassociation would be challenging, weakly bound ground state molecules could be produced by stimulated Raman adiabatic passage and used instead. The recent scattering measurements [L. Franchi, et al. New J. Phys. 19, 103037 (2017)NJOPFM1367-263010.1088/1367-2630/aa8fb4] enable us to determine the positions of target ^{1}S_{0}+^{3}P_{0} vibrational levels and calculate the Franck-Condon factors for clock transitions between ground and excited molecular states. The resulting magnetically induced Rabi frequencies are similar to those for atoms hinting that an experimental realization is feasible. A successful observation could pave the way towards Hz-level molecular spectroscopy.

Optical Lattice Clocks with Weakly Bound Molecules

NASA Astrophysics Data System (ADS)

Borkowski, Mateusz

2018-02-01

Optical molecular clocks promise unparalleled sensitivity to the temporal variation of the electron-to-proton mass ratio and insight into possible new physics beyond the standard model. We propose to realize a molecular clock with bosonic 174Yb2 molecules, where the forbidden 1S0 →3P0 clock transition would be induced magnetically. The use of a bosonic species avoids possible complications due to the hyperfine structure present in fermionic species. While direct clock line photoassociation would be challenging, weakly bound ground state molecules could be produced by stimulated Raman adiabatic passage and used instead. The recent scattering measurements [L. Franchi, et al. New J. Phys. 19, 103037 (2017), 10.1088/1367-2630/aa8fb4] enable us to determine the positions of target 1S0 +3P0 vibrational levels and calculate the Franck-Condon factors for clock transitions between ground and excited molecular states. The resulting magnetically induced Rabi frequencies are similar to those for atoms hinting that an experimental realization is feasible. A successful observation could pave the way towards Hz-level molecular spectroscopy.

Atomic Clock Based on Opto-Electronic Oscillator

NASA Technical Reports Server (NTRS)

Maleki, Lute; Yu, Nan

2005-01-01

A proposed highly accurate clock or oscillator would be based on the concept of an opto-electronic oscillator (OEO) stabilized to an atomic transition. Opto-electronic oscillators, which have been described in a number of prior NASA Tech Briefs articles, generate signals at frequencies in the gigahertz range characterized by high spectral purity but not by longterm stability or accuracy. On the other hand, the signals generated by previously developed atomic clocks are characterized by long-term stability and accuracy but not by spectral purity. The proposed atomic clock would provide high spectral purity plus long-term stability and accuracy a combination of characteristics needed to realize advanced developments in communications and navigation. In addition, it should be possible to miniaturize the proposed atomic clock. When a laser beam is modulated by a microwave signal and applied to a photodetector, the electrical output of the photodetector includes a component at the microwave frequency. In atomic clocks of a type known as Raman clocks or coherent-population-trapping (CPT) clocks, microwave outputs are obtained from laser beams modulated, in each case, to create two sidebands that differ in frequency by the amount of a hyperfine transition in the ground state of atoms of an element in vapor form in a cell. The combination of these sidebands produces a transparency in the population of a higher electronic level that can be reached from either of the two ground-state hyperfine levels by absorption of a photon. The beam is transmitted through the vapor to a photodetector. The components of light scattered or transmitted by the atoms in the two hyperfine levels mix in the photodetector and thereby give rise to a signal at the hyperfine- transition frequency. The proposed atomic clock would include an OEO and a rubidium- or cesium- vapor cell operating in the CPT/Raman regime (see figure). In the OEO portion of this atomic clock, as in a typical prior OEO, a laser beam would pass through an electro-optical modulator, the modulated beam would be fed into a fiber-optic delay line, and the delayed beam would be fed to a photodetector. The electrical output of the photodetector would be detected, amplified, filtered, and fed back to the microwave input port of the modulator. The laser would be chosen to have the same wavelength as that of the pertinent ground-state/higher-state transition of the atoms in the vapor. The modulator/ filter combination would be designed to operate at the microwave frequency of the hyperfine transition. Part of the laser beam would be tapped from the fiberoptic loop of the OEO and introduced into the vapor cell. After passing through the cell, this portion of the beam would be detected differentially with a tapped portion of the fiber-optically-delayed beam. The electrical output of the photodetector would be amplified and filtered in a loop that would control a DC bias applied to the modulator. In this manner, the long-term stability and accuracy of the atomic transition would be transferred to the OEO.

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

NASA Technical Reports Server (NTRS)

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

1993-01-01

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

Collisional relaxation of MnH (X7Σ+) in a magnetic field: effect of the nuclear spin of Mn.

PubMed

Stoecklin, T; Halvick, Ph

2011-11-14

In the present study we investigate the role played by the hyperfine structure of manganese in the cooling and magnetic trapping of MnH((7)Σ(+)). The effect of the hyperfine structure of Mn on the relaxation of the magnetically trappable maximally stretched low-field seeking state of MnH((7)Σ(+)) in collisions with (3)He is deduced from comparison between the results of the present approach and our previous nuclear spin free calculations. We show that our previous results are unchanged at the temperature of the buffer gas cooling experiment but find a new resonance at very low collision energy. The role played by the different contributions to the hyperfine diatomic Hamiltonian considered in this work as well as the effect of an applied magnetic field on this resonance are also analyzed.

A source of antihydrogen for in-flight hyperfine spectroscopy

PubMed Central

Kuroda, N.; Ulmer, S.; Murtagh, D. J.; Van Gorp, S.; Nagata, Y.; Diermaier, M.; Federmann, S.; Leali, M.; Malbrunot, C.; Mascagna, V.; Massiczek, O.; Michishio, K.; Mizutani, T.; Mohri, A.; Nagahama, H.; Ohtsuka, M.; Radics, B.; Sakurai, S.; Sauerzopf, C.; Suzuki, K.; Tajima, M.; Torii, H. A.; Venturelli, L.; Wu¨nschek, B.; Zmeskal, J.; Zurlo, N.; Higaki, H.; Kanai, Y.; Lodi Rizzini, E.; Nagashima, Y.; Matsuda, Y.; Widmann, E.; Yamazaki, Y.

2014-01-01

Antihydrogen, a positron bound to an antiproton, is the simplest antiatom. Its counterpart—hydrogen—is one of the most precisely investigated and best understood systems in physics research. High-resolution comparisons of both systems provide sensitive tests of CPT symmetry, which is the most fundamental symmetry in the Standard Model of elementary particle physics. Any measured difference would point to CPT violation and thus to new physics. Here we report the development of an antihydrogen source using a cusp trap for in-flight spectroscopy. A total of 80 antihydrogen atoms are unambiguously detected 2.7 m downstream of the production region, where perturbing residual magnetic fields are small. This is a major step towards precision spectroscopy of the ground-state hyperfine splitting of antihydrogen using Rabi-like beam spectroscopy. PMID:24448273

The orbital ground state of the azide-substrate complex of human heme oxygenase is an indicator of distal H-bonding: implications for the enzyme mechanism.

PubMed

Ogura, Hiroshi; Evans, John P; Peng, Dungeng; Satterlee, James D; Ortiz de Montellano, Paul R; La Mar, Gerd N

2009-04-14

The active site electronic structure of the azide complex of substrate-bound human heme oxygenase 1 (hHO) has been investigated by (1)H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. Two-dimensional (1)H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts that places the lone iron pi-spin in the d(xz) orbital, rather than the d(yz) orbital found in the cyanide complex. Comparison of iron spin relaxivity, magnetic anisotropy, and magnetic susceptibilities argues for a low-spin, (d(xy))(2)(d(yz),d(xz))(3), ground state in both azide and cyanide complexes. The switch from singly occupied d(yz) for the cyanide to d(xz) for the azide complex of hHO is shown to be consistent with the orbital hole determined by the azide pi-plane in the latter complex, which is approximately 90 degrees in-plane rotated from that of the imidazole pi-plane. The induction of the altered orbital ground state in the azide relative to the cyanide hHO complex, as well as the mean low-field bias of methyl hyperfine shifts and their paramagnetic relaxivity relative to those in globins, indicates that azide exerts a stronger ligand field in hHO than in the globins, or that the distal H-bonding to azide is weaker in hHO than in globins. The Asp140 --> Ala hHO mutant that abolishes activity retains the unusual WT azide complex spin/orbital ground state. The relevance of our findings for other HO complexes and the HO mechanism is discussed.

The orbital ground state of the azide-substrate complex of human heme oxygenase is an indicator of distal H-bonding: Implications for the enzyme mechanism‡

PubMed Central

Ogura, Hiroshi; Evans, John P.; Peng, Dungeng; Satterlee, James D.; de Montellano, Paul R. Ortiz; Mar, Gerd N. La

2009-01-01

The active site electronic structure of the azide complex of substrate-bound human heme oxygenase-1, (hHO) has been investigated by 1H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. 2D 1H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts, that places the lone iron π-spin in the dxz orbital, rather than the dyz orbital found in the cyanide complex. Comparison of iron spin relaxivity, magnetic anisotropy and magnetic susceptibilities argues for a low-spin, (dxy)2(dyz,dxz)3, ground state in both azide and cyanide complexes. The switch from singly-occupied dyz for the cyanide to dxz for the azide complex of hHO is shown to be consistent with the orbital hole determined by the azide π-plane in the latter complex, which is ∼90° in-plane rotated from that of the imidazole π-plane. The induction of the altered orbital ground state in the azide relative to the cyanide hHO complex, as well as the mean low-field bias of methyl hyperfine shifts and their paramagnetic relaxivity relative to those in globins, indicate that azide exerts a stronger ligand field in hHO than in the globins, or that the distal H-bonding to azide is weaker in hHO than in globins. The Asp140 → Ala hHO mutant that abolishes activity retains the unusual WT azide complex spin/orbital ground state. The relevance of our findings for other HO complexes and the HO mechanism is discussed. PMID:19243105

Probing Sizes and Shapes of Nobelium Isotopes by Laser Spectroscopy

NASA Astrophysics Data System (ADS)

Raeder, S.; Ackermann, D.; Backe, H.; Beerwerth, R.; Berengut, J. C.; Block, M.; Borschevsky, A.; Cheal, B.; Chhetri, P.; Düllmann, Ch. E.; Dzuba, V. A.; Eliav, E.; Even, J.; Ferrer, R.; Flambaum, V. V.; Fritzsche, S.; Giacoppo, F.; Götz, S.; Heßberger, F. P.; Huyse, M.; Kaldor, U.; Kaleja, O.; Khuyagbaatar, J.; Kunz, P.; Laatiaoui, M.; Lautenschläger, F.; Lauth, W.; Mistry, A. K.; Minaya Ramirez, E.; Nazarewicz, W.; Porsev, S. G.; Safronova, M. S.; Safronova, U. I.; Schuetrumpf, B.; Van Duppen, P.; Walther, T.; Wraith, C.; Yakushev, A.

2018-06-01

Until recently, ground-state nuclear moments of the heaviest nuclei could only be inferred from nuclear spectroscopy, where model assumptions are required. Laser spectroscopy in combination with modern atomic structure calculations is now able to probe these moments directly, in a comprehensive and nuclear-model-independent way. Here we report on unique access to the differential mean-square charge radii of No 252 ,253 ,254 , and therefore to changes in nuclear size and shape. State-of-the-art nuclear density functional calculations describe well the changes in nuclear charge radii in the region of the heavy actinides, indicating an appreciable central depression in the deformed proton density distribution in No,254252 isotopes. Finally, the hyperfine splitting of No 253 was evaluated, enabling a complementary measure of its (quadrupole) deformation, as well as an insight into the neutron single-particle wave function via the nuclear spin and magnetic moment.

Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)

NASA Astrophysics Data System (ADS)

de Oliveira, Marcos; Wiegand, Thomas; Elmer, Lisa-Maria; Sajid, Muhammad; Kehr, Gerald; Erker, Gerhard; Magon, Claudio José; Eckert, Hellmut

2015-03-01

Anisotropic interactions present in three new nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs) have been characterized by continuous-wave (cw) and pulsed X-band EPR spectroscopies in solid FLP-hydroxylamine matrices at 100 K. Anisotropic g-tensor values and 11B, 14N, and 31P hyperfine coupling tensor components have been extracted from continuous-wave lineshape analyses, electron spin echo envelope modulation (ESEEM), and hyperfine sublevel correlation spectroscopy (HYSCORE) experiments with the help of computer simulation techniques. Suitable fitting constraints are developed on the basis of density functional theory (DFT) calculations. These calculations reveal that different from the situation in standard nitroxide radicals (TEMPO), the g-tensors are non-coincident with any of the nuclear hyperfine interaction tensors. The determination of these interaction parameters turns out to be successful, as the cw- and pulse EPR experiments are highly complementary in informational content. While the continuous-wave lineshape is largely influenced by the anisotropic hyperfine coupling to 14N and 31P, the ESEEM and HYSCORE spectra contain important information about the 11B hyperfine coupling and nuclear electric quadrupolar interaction. The set of cw- and pulsed EPR experiments, with fitting constraints developed by DFT calculations, defines an efficient strategy for the structural analysis of paramagnetic FLP adducts.

Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oliveira, Marcos de; Magon, Claudio José; Wiegand, Thomas

2015-03-28

Anisotropic interactions present in three new nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs) have been characterized by continuous-wave (cw) and pulsed X-band EPR spectroscopies in solid FLP-hydroxylamine matrices at 100 K. Anisotropic g-tensor values and {sup 11}B, {sup 14}N, and {sup 31}P hyperfine coupling tensor components have been extracted from continuous-wave lineshape analyses, electron spin echo envelope modulation (ESEEM), and hyperfine sublevel correlation spectroscopy (HYSCORE) experiments with the help of computer simulation techniques. Suitable fitting constraints are developed on the basis of density functional theory (DFT) calculations. These calculations reveal that differentmore » from the situation in standard nitroxide radicals (TEMPO), the g-tensors are non-coincident with any of the nuclear hyperfine interaction tensors. The determination of these interaction parameters turns out to be successful, as the cw- and pulse EPR experiments are highly complementary in informational content. While the continuous-wave lineshape is largely influenced by the anisotropic hyperfine coupling to {sup 14}N and {sup 31}P, the ESEEM and HYSCORE spectra contain important information about the {sup 11}B hyperfine coupling and nuclear electric quadrupolar interaction. The set of cw- and pulsed EPR experiments, with fitting constraints developed by DFT calculations, defines an efficient strategy for the structural analysis of paramagnetic FLP adducts.« less

Infrared laser induced population transfer and parity selection in 14NH3: A proof of principle experiment towards detecting parity violation in chiral molecules

NASA Astrophysics Data System (ADS)

Dietiker, P.; Miloglyadov, E.; Quack, M.; Schneider, A.; Seyfang, G.

2015-12-01

We have set up an experiment for the efficient population transfer by a sequential two photon—absorption and stimulated emission—process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference ΔpvE between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for each step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν1 and ν3 fundamentals as well as the 2ν4 overtone of 14NH3, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν1, ν3, and 2ν4 levels in the context of previously known data for ν2 and its overtone, as well as ν4, and the ground state. Thus, now, 14N quadrupole coupling constants for all fundamentals and some overtones of 14NH3 are known and can be used for further theoretical analysis.

Infrared laser induced population transfer and parity selection in (14)NH3: A proof of principle experiment towards detecting parity violation in chiral molecules.

PubMed

Dietiker, P; Miloglyadov, E; Quack, M; Schneider, A; Seyfang, G

2015-12-28

We have set up an experiment for the efficient population transfer by a sequential two photon-absorption and stimulated emission-process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference ΔpvE between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for each step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν1 and ν3 fundamentals as well as the 2ν4 overtone of (14)NH3, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν1, ν3, and 2ν4 levels in the context of previously known data for ν2 and its overtone, as well as ν4, and the ground state. Thus, now, (14)N quadrupole coupling constants for all fundamentals and some overtones of (14)NH3 are known and can be used for further theoretical analysis.

Studies of molecular physics in sodium-potassium: An analysis of the 4(3)Sigma+ state and interactions between the 2(A)(1)Sigma+ and 1(b)(3)Pi states

NASA Astrophysics Data System (ADS)

Burns, Patrick

2004-12-01

In this dissertation we report the results of three experiments designed to provide new information on the structure and interactions of the NaK molecule. Specifically these experiments investigate 2(A)1Sigma +(upsilonA, J) + M → 1(b)3 pi0(upsilonb, J) + M collisional excitation transfers (where M is a collision partner), hyperfine structure of the NaK 1(b)3pi and 1(b)3pi0 ˜ 2(A)1Sigma+ spin-orbit interactions, and the structure and spectra of the NaK 43Sigma+ state, respectively. In this first experiment, populations of collisionally populated levels were recorded near the NaK 1(b)3pi0(upsilon =18, J = 44) ˜ 2(A)1Sigma+ (upsilon = 20, J = 44) center of spin-orbit perturbation. Our data indicate that population is transferred from the pumped level, 2(A) 1Sigma+(upsilon = 20, J = 49), directly to the surrounding "daughter" levels [1(b)3Sigma 0(upsilon =18, J = 45--48) and 2(A)1Sigma +(upsilon = 20, J = 45--48)]. The relative populations of the daughter levels appear anomalous, as their populations do not monotonically decrease for levels further away in energy from the pumped level. We have measured the hyperfine structure of mutually perturbing ro-vibrational levels of the 1(b)3pi0 and 2(A)1Sigma + states of the NaK molecule, using the PFOODR method with co-propagating lasers. Unperturbed 1(b)3pi0 levels are split into four hyperfine components by the Fermi contact interaction b FI·S. Mixing between the 1(b)3pi0 and 2(A)1Sigma + levels imparts hyperfine structure to the nominally singlet component, and reduces the hyperfine splitting of the nominally triplet component, of the perturbed levels. We determined a value for the Fermi constant, bF= (0.00989 +/- 0.00027) cm-1, and the magnitude of the electronic part of the 1(b)3pi 0 ˜ 2(A)1Sigma+ spin-orbit coupling, |Hel| = (15.65 +/- 0.14) cm-1 , from an analysis of the measured hyperfine splittings of the mixed singlet-triplet levels. High-resolution spectra have been observed for numerous vibrational-rotational levels (upsilon, N) of the 43Sigma + state of NaK. A potential curve was obtained from the data using the inverse perturbation approximation method. Measured bound-free emission, 43Sigma+ → 1(a)3Sigma +, was used to determine both the absolute vibrational numbering and the transition dipole moment function M(R). Each (upsilon, N) level is typically split into three sets of sublevels by the Fermi contact interaction bFI·S. Further splitting (of order 0.004 cm-1) has been attributed to the spin-rotation interaction gammaN·S. The values of bF that fit the data best are ˜(0.99 +/- 0.04) x 10-2 cm-1, with weak dependence on upsilon. The best fit values of gamma are in the range 1--6 x 10-4 cm-1 and depend strongly on upsilon.

Hyperfine structure parametrisation in Maple

NASA Astrophysics Data System (ADS)

Gaigalas, G.; Scharf, O.; Fritzsche, S.

2006-02-01

In hyperfine structure examinations, routine high resolution spectroscopy methods have to be combined with exact fine structure calculations. The so-called magnetic A and electric B factor of the fine structure levels allow to check for a correct fine structure analysis, to find errors in the level designation, to find new levels and to probe the electron wavefunctions and its mixing coefficients. This is done by parametrisation of these factors into different contributions of the subshell electrons, which are split further into their radial and spin-angular part. Due to the routine with which hyperfine structure measurements are done, a tool for keeping the necessary information together, performing checks online with the experiment and deriving standard quantities is of great help. MAPLE [Maple is a registered trademark of Waterloo Maple Inc.] is a highly-developed symbolic programming language, often referred to as the pocket calculator of the future. Packages for theoretical atomic calculation exist ( RACAH and JUCYS) and the language meets all the requirements to keep and present information accessible for the user in a fast and practical way. We slightly extended the RACAH package [S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51] and set up an environment for experimental hyperfine structure calculations, the HFS package. Supplying the fine structure and nuclear data, one is in the position to obtain information about the hyperfine spectrum, the different contributions to the splitting and to perform a least square fit of the radial parameters based on the semiempirical method. Experimentalist as well as theoretical physicist can do a complete hyperfine structure analysis using MAPLE. Program summaryTitle of program: H FS Catalogue number: ADXD Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXD Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: none Computers for which the program is designed: All computers with a license of the computer algebra package MAPLE Installations: University of Kassel (Germany) Operating systems under which the program has been tested: Linux 9.0 Program language used:MAPLE, Release 7, 8 and 9 Memory required to execute with typical data: 5 MB No. of lines in distributed program, including test data, etc.: 34 300 No. of bytes in distributed program, including test data, etc.: 954 196 Distribution format: tar.gz Nature of the physical problem: Atomic state functions of an many configuration many electron atom with several open shells are defined by a number of quantum numbers, by their coupling and selection rules such as the Pauli exclusion principal or parity conservation. The matrix elements of any one-particle operator acting on these wavefunctions can be analytically integrated up to the radial part [G. Gaigalas, O. Scharf, S. Fritzsche, Central European J. Phys. 2 (2004) 720]. The decoupling of the interacting electrons is general, the obtained submatrix element holds all the peculiarities of the operator in question. These so-called submatrix elements are the key to do hyperfine structure calculations. The interaction between the electrons and the atomic nucleus leads to an additional splitting of the fine structure lines, the hyperfine structure. The leading components are the magnetic dipole interaction defining the so-called A factor and the electric quadrupole interaction, defining the so-called B factor. They express the energetic splitting of the spectral lines. Moreover, they are obtained directly by experiments and can be calculated theoretically in an ab initio approach. A semiempirical approach allows the fitting of the radial parts of the wavefunction to the experimentally obtained A and B factors. Method of solution: Extending the existing csf_LS() and asf_LS() to several open shells and implementing a data structure level_LS() for the fine structure level, the atomic environment is defined in MAPLE. It is used in a general approach to decouple the interacting shells for any one-particle operator. Further submatrix elements for the magnetic dipole and electric quadrupole interaction are implemented, allowing to calculate the A and B factors up to the radial part. Several procedures for standard quantities of the hyperfine structure are defined, too. The calculations are accelerated by using a hyper-geometric approach for three, six and nine symbols. Restrictions onto the complexity of the problem: Only atomic state functions in nonrelativistic LS-coupling with states having l⩽3 are supported. Typical running time: The program replies promptly on most requests. The least square fit depends heavily on the number of levels and can take a few minutes.

Ultrafast Pulse Sequencing for Fast Projective Measurements of Atomic Hyperfine Qubits

NASA Astrophysics Data System (ADS)

Ip, Michael; Ransford, Anthony; Campbell, Wesley

2015-05-01

Projective readout of quantum information stored in atomic hyperfine structure typically uses state-dependent CW laser-induced fluorescence. This method requires an often sophisticated imaging system to spatially filter out the background CW laser light. We present an alternative approach that instead uses simple pulse sequences from a mode-locked laser to affect the same state-dependent excitations in less than 1 ns. The resulting atomic fluorescence occurs in the dark, allowing the placement of non-imaging detectors right next to the atom to improve the qubit state detection efficiency and speed. We also discuss methods of Doppler cooling with mode-locked lasers for trapped ions, where the creation of the necessary UV light is often difficult with CW lasers.

Analysis of the A ∼ - X ∼ bands of the ethynyl radical near 1.48 μ m and re-evaluation of X ∼ state energies

NASA Astrophysics Data System (ADS)

Le, A. T.; Gross, Eisen C.; Hall, Gregory E.; Sears, Trevor J.

2018-07-01

We report the observation and analysis of spectra in part of the near-infrared spectrum of C2H, originating in rotational levels in the ground and lowest two excited bending vibrational levels of the ground X ˜ 2Σ+ state. In the analysis, we have combined present and previously reported high resolution spectroscopic data for the lower levels involved in the transitions to determine significantly improved molecular constants to describe the fine and hyperfine split rotational levels of the radical in the zero point, v2 = 1 and the 2Σ+ component of v2 = 2 . Two of the upper state vibronic levels involved had not been observed previously. The data and analysis indicate the electronic wavefunction character changes with bending vibrational excitation in the ground state and provide avenues for future measurements of reactivity of the radical as a function of vibrational excitation.

The millimeter and submillimeter rotational spectrum of the MgCN radical (X (sup 2) Sigma(+))

NASA Technical Reports Server (NTRS)

Anderson, M. A.; Steimle, T. C.; Ziurys, L. M.

1994-01-01

The pure rotational spectrum of the MgCN radical has been recorded in the laboratory using millimeter/submillimeter direct absorption spectroscopy. Twenty-seven rotational transitions of the species were observed in the range 101-376 GHz and indicate that the molecule is linear with a (sup 2)Sigma(+) ground electronic state, as predicted by theory. Spin rotation interactions were resolved in the spectra, but no hyperfine splittings were observed, which would originate with the nitrogen nuclear spin. The rotational and fine-structure constants were determined for this radical from a nonlinear least-squares fit to the data using a (sup 2)Sigma Hamiltonian. MgCN is of astrophysical interest because it is the metastable isomer of MgNC, which recently has been detected toward IRC +10216

Present status of the KISS project

NASA Astrophysics Data System (ADS)

Miyatake, H.; Wada, M.; Watanabe, X. Y.; Hirayama, Y.; Schury, P.; Ahmed, M.; Ishiyama, H.; Jeong, S. C.; Kakiguchi, Y.; Kimura, S.; Moon, J. Y.; Mukai, M.; Oyaizu, M.; Park, J. H.

2018-04-01

KISS project aims at finding an astrophysical condition for synthesizing r-process heavy element isotopes, which are characterized as the third peak in the solar abundance pattern. This is an experimental challenge in nuclear physics to measure ground and isomeric state properties of unknown nuclei around the region of N=126 isotones. So far we have constructed and developed new type of mass separation system, KISS (KEK Isotope Separation System) and performed measurements of lifetimes and hyperfine structures of some platinum and iridium neutron-rich radioactive isotopes by applying multi-nucleon transfer reactions and in-gas laser ionization and spectroscopy (IGLIS) methods. In this report, recent physics results, updated KISS performance, and future's research plan including a challenge of a systematic mass measurement with MRTOF (Multi-Reflection Time-Of-Flight mass spectrograph) are presented.

Three-dimensional vortex-bright solitons in a spin-orbit-coupled spin-1 condensate

NASA Astrophysics Data System (ADS)

Gautam, Sandeep; Adhikari, S. K.

2018-01-01

We demonstrate stable and metastable vortex-bright solitons in a three-dimensional spin-orbit-coupled three-component hyperfine spin-1 Bose-Einstein condensate (BEC) using numerical solution and variational approximation of a mean-field model. The spin-orbit coupling provides attraction to form vortex-bright solitons in both attractive and repulsive spinor BECs. The ground state of these vortex-bright solitons is axially symmetric for weak polar interaction. For a sufficiently strong ferromagnetic interaction, we observe the emergence of a fully asymmetric vortex-bright soliton as the ground state. We also numerically investigate moving solitons. The present mean-field model is not Galilean invariant, and we use a Galilean-transformed mean-field model for generating the moving solitons.

Fine- and hyperfine-structure effects in molecular photoionization. II. Resonance-enhanced multiphoton ionization and hyperfine-selective generation of molecular cations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Germann, Matthias; Willitsch, Stefan, E-mail: stefan.willitsch@unibas.ch

2016-07-28

Resonance-enhanced multiphoton ionization (REMPI) is a widely used technique for studying molecular photoionization and producing molecular cations for spectroscopy and dynamics studies. Here, we present a model for describing hyperfine-structure effects in the REMPI process and for predicting hyperfine populations in molecular ions produced by this method. This model is a generalization of our model for fine- and hyperfine-structure effects in one-photon ionization of molecules presented in Paper I [M. Germann and S. Willitsch, J. Chem. Phys. 145, 044314 (2016)]. This generalization is achieved by covering two main aspects: (1) treatment of the neutral bound-bound transition including the hyperfine structuremore » that makes up the first step of the REMPI process and (2) modification of our ionization model to account for anisotropic populations resulting from this first excitation step. Our findings may be used for analyzing results from experiments with molecular ions produced by REMPI and may serve as a theoretical background for hyperfine-selective ionization experiments.« less

Atomic dark matter with hyperfine interactions

NASA Astrophysics Data System (ADS)

Boddy, Kimberly K.; Kaplinghat, Manoj; Kwa, Anna; Peter, Annika H. G.

2017-11-01

We consider dark matter as an analog of hydrogen in a secluded sector and study its astrophysical implications. The self interactions between dark matter particles include elastic scatterings as well as inelastic processes from hyperfine transitions. We show that for a dark hydrogen mass in the 10-100 GeV range and a dark fine-structure constant larger than 0.01, the self-interaction cross section has the right magnitude and velocity dependence to explain the low dark matter density cores seen in small galaxies while being consistent with all constraints from observations of galaxy clusters. Excitations to the hyperfine state and subsequent decays, however, may cause significant cooling losses and affect the evolution of low-mass halos. We also find minimum halo masses in the range of 103.5-107 M⊙, which are significantly larger than the typical predictions for weakly interacting dark matter models. This pattern of observables in structure formation is unique to this model, making it possible to determine the viability of hidden-sector hydrogen as a dark matter candidate.

Determination of the binding energies of the np Rydberg states of H{sub 2}, HD, and D{sub 2} from high-resolution spectroscopic data by multichannel quantum-defect theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sprecher, Daniel; Merkt, Frédéric, E-mail: frederic.merkt@phys.chem.ethz.ch; Jungen, Christian

2014-03-14

Multichannel quantum-defect theory (MQDT) is used to calculate the electron binding energies of np Rydberg states of H{sub 2}, HD, and D{sub 2} around n = 60 at an accuracy of better than 0.5 MHz. The theory includes the effects of rovibronic channel interactions and the hyperfine structure, and has been extended to the calculation of the asymmetric hyperfine structure of Rydberg states of a heteronuclear diatomic molecule (HD). Starting values for the eigenquantum-defect parameters of MQDT were extracted from ab initio potential-energy functions for the low-lying p Rydberg states of molecular hydrogen and subsequently refined in a global weighted fitmore » to available experimental data on the singlet and triplet Rydberg states of H{sub 2} and D{sub 2}. The electron binding energies of high-np Rydberg states derived in this work represent important quantities for future determinations of the adiabatic ionization energies of H{sub 2}, HD, and D{sub 2} at sub-MHz accuracy.« less

Manipulation of individual hyperfine states in cold trapped molecular ions and application to HD+ frequency metrology.

PubMed

Bressel, U; Borodin, A; Shen, J; Hansen, M; Ernsting, I; Schiller, S

2012-05-04

Advanced techniques for manipulation of internal states, standard in atomic physics, are demonstrated for a charged molecular species for the first time. We address individual hyperfine states of rovibrational levels of a diatomic ion by optical excitation of individual hyperfine transitions, and achieve controlled transfer of population into a selected hyperfine state. We use molecular hydrogen ions (HD+) as a model system and employ a novel frequency-comb-based, continuous-wave 5  μm laser spectrometer. The achieved spectral resolution is the highest obtained so far in the optical domain on a molecular ion species. As a consequence, we are also able to perform the most precise test yet of the ab initio theory of a molecule.

Probing Fe-V Bonding in a C3-Symmetric Heterobimetallic Complex.

PubMed

Greer, Samuel M; McKay, Johannes; Gramigna, Kathryn M; Thomas, Christine M; Stoian, Sebastian A; Hill, Stephen

2018-04-30

Direct metal-metal bonding of two distinct first-row transition metals remains relatively unexplored compared to their second- and third-row heterobimetallic counterparts. Herein, a recently reported Fe-V triply bonded species, [V( i PrNPPh 2 ) 3 FeI] (1; Kuppuswamy, S.; Powers, T. M.; Krogman, J. P.; Bezpalko, M. W.; Foxman, B. M.; Thomas, C. M. Vanadium-iron complexes featuring metal-metal multiple bonds. Chem. Sci. 2013, 4, 3557-3565), is investigated using high-frequency electron paramagnetic resonance, field- and temperature-dependent 57 Fe nuclear gamma resonance (Mössbauer) spectroscopy, and high-field electron-electron double resonance detected nuclear magnetic resonance. From the use of this suite of physical methods, we have assessed the electronic structure of 1. These studies allow us to establish the effective g̃ tensors as well as the Fe/V electro-nuclear hyperfine interaction tensors of the spin S = 1 / 2 ground state. We have rationalized these tensors in the context of ligand field theory supported by quantum chemical calculations. This theoretical analysis suggests that the S = 1 / 2 ground state originates from a single unpaired electron predominately localized on the Fe site.

Using optical masks to create and image sub-optical wavelength atomic structures in a MOT

NASA Astrophysics Data System (ADS)

Turlapov, Andrey; Tonyushkin, Aleksey; Sleator, Tycho

2002-05-01

We have used an ``optical mask'' for Rubidium atoms in a magneto-optical trap to create and image atomic density gratings with periodicities as small as 1/8th of an optical wavelength ( ˜ 100 nm). The mask consists of a pulse of an optical standing wave (wavelength λ) resonant to an open atomic transition. The interaction pumps all atoms except those near the nodes into another hyperfine ground state, leaving a grating of ``spikes'' in atomic density in the initial ground state. The nodes of the standing wave serve as slits of the mask. By applying two such masks separated by time T, we have created atomic gratings of period λ/(2n) (or smaller) at times (n+1)/n T after the first mask pulse. For T on the order of the Talbot time (or inverse recoil frequency), quantum effects are important for the dynamics of the atomic center of mass. Under appropriate conditions, these quantum effects led to a reduction of the period of the resulting density gratings (Talbot-Lau effect). The resulting density gratings of period λ/2n (for n=1 to 4) were imaged in real time using an additional optical mask.

Direct observation of electronic and nuclear ground state splitting in external magnetic field by inelastic neutron scattering on oxidized ferrocene and ferrocene containing polymers

NASA Astrophysics Data System (ADS)

Appel, Markus; Frick, Bernhard; Elbert, Johannes; Gallei, Markus; Stühn, Bernd

2015-01-01

The quantum mechanical splitting of states by interaction of a magnetic moment with an external magnetic field is well known, e.g., as Zeeman effect in optical transitions, and is also often seen in magnetic neutron scattering. We report excitations observed in inelastic neutron spectroscopy on the redox-responsive polymer poly(vinylferrocene). They are interpreted as splitting of the electronic ground state in the organometallic ferrocene units attached to the polymer chain where a magnetic moment is created by oxidation. In a second experiment using high resolution neutron backscattering spectroscopy we observe the hyperfine splitting, i.e., interaction of nuclear magnetic moments with external magnetic fields leading to sub-μeV excitations observable in incoherent neutron spin-flip scattering on hydrogen and vanadium nuclei.

Hyperfine frequencies of {sup 87}Rb and {sup 133}Cs atoms in Xe gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGuyer, B. H.; Xia, T.; Jau, Y.-Y.

2011-09-15

The microwave resonant frequencies of ground-state {sup 87}Rb and {sup 133}Cs atoms in Xe buffer gas are shown to have a relatively large nonlinear dependence on the Xe pressure, presumably because of RbXe or CsXe van der Waals molecules. The nonlinear shifts for Xe are opposite in sign to the previously measured shifts for Ar and Kr, even though all three gases have negative linear shifts. The Xe data show striking discrepancies with the previous theory for nonlinear shifts. Most of this discrepancy is eliminated by accounting for the spin-rotation interaction, {gamma}N{center_dot}S, in addition to the hyperfine-shift interaction, {delta} Amore » I{center_dot}S, in the molecules. To the limit of our experimental accuracy, the shifts of {sup 87}Rb and {sup 133}Cs in He, Ne, and N{sub 2} were linear with pressure.« less

What the multiline signal (MLS) simulation data with average of weighted computations reveal about the Mn hyperfine interactions and oxidation states of the manganese cluster in OEC?

NASA Astrophysics Data System (ADS)

Baituti, Bernard

2017-11-01

Understanding the structure of oxygen evolving complex (OEC) fully still remains a challenge. Lately computational chemistry with the data from more detailed X-ray diffraction (XRD) OEC structure, has been used extensively in exploring the mechanisms of water oxidation in the OEC (Gatt et al., J. Photochem. Photobiol. B 104(1-2), 80-93 2011). Knowledge of the oxidation states is very crucial for understanding the core principles of catalysis by photosystem II (PSII) and catalytic mechanism of OEC. The present study involves simulation studies of the X-band continuous wave electron-magnetic resonance (CW-EPR) generated S 2 state signals, to investigate whether the data is in agreement with the four manganese ions in the OEC, being organised as a `3 + 1' (trimer plus one) model (Gatt et al., Angew. Chem. Int. Ed. 51, 12025-12028 2012; Petrie et al., Chem. A Eur. J. 21, 6780-6792 2015; Terrett et al., Chem. Commun. (Camb.) 50, 8-11 2014) or `dimer of dimers' model (Terrett et al. 2016). The question that still remains is how much does each Mn ion contribute to the " g2multiline" signal through its hyperfine interactions in OEC also to differentiate between the `high oxidation state (HOS)' and `low oxidation state (LOS)' paradigms? This is revealed in part by the structure of multiline (ML) signal studied in this project. Two possibilities have been proposed for the redox levels of the Mn ions within the catalytic cluster, the so called `HOS' and `LOS' paradigms (Gatt et al., J. Photochem. Photobiol. B 104(1-2), 80-93 2011). The method of data analysis involves numerical simulations of the experimental spectra on relevant models of the OEC cluster. The simulations of the X-band CW-EPR multiline spectra, revealed three manganese ions having hyperfine couplings with large anisotropy. These are most likely Mn III centres and these clearly support the `LOS' OEC paradigm model, with a mean oxidation of 3.25 in the S2 state. This is consistent with the earlier data by Jin et al. (Phys. Chem. Chem. Phys. (PCCP) 16(17), 7799-812 2014), but the present results clearly indicate that heterogeneity in hyperfine couplings exist in samples as typically prepared.

Measurements of deuterium quadrupole coupling in propiolic acid and fluorobenzenes using pulsed-beam Fourier transform microwave spectrometers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Ming; Sargus, Bryan A.; Carey, Spencer J.

The pure rotational spectra of deuterated propiolic acids (HCCCOOD and DCCCOOH), 1-fluorobenzene (4-d{sub 1}), and 1,2-difluorobenzene (4-d{sub 1}) in their ground states have been measured using two Fourier transform microwave (FTMW) spectrometers at the University of Arizona. For 1-fluorobenzene (4-d{sub 1}), nine hyperfine lines of three different ΔJ = 0 and 1 transitions were measured to check the synthesis method and resolution. For 1,2-difluorobenzene (4-d{sub 1}), we obtained 44 hyperfine transitions from 1 to 12 GHz, including 14 different ΔJ = 0, 1 transitions. Deuterium quadrupole coupling constants along the three principal inertia axes were well determined. For deuterated propiolicmore » acids, 37 hyperfine lines of Pro-OD and 59 hyperfine lines of Pro-CD, covering 11 and 12 different ΔJ = − 1, 0, 1 transitions, respectively, were obtained from 5 to 16 GHz. Deuterium quadrupole coupling constants along the three inertia axes were well resolved for Pro-OD. For Pro-CD, only eQq{sub aa} was determined due to the near coincidence of the CD bond and the least principal inertia axis. Some measurements were made using a newer FTMW spectrometer employing multiple free induction decays as well as background subtraction. For 1-fluorobenzene (4-d{sub 1}) and 1,2-difluorobenzene (4-d{sub 1}), a very large-cavity (1.2 m mirror dia.) spectrometer yielded very high resolution (2 kHz) spectra.« less

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

NASA Astrophysics Data System (ADS)

Seo, Hosung; Ma, He; Govoni, Marco; Galli, Giulia

2017-12-01

The development of novel quantum bits is key to extending the scope of solid-state quantum-information science and technology. Using first-principles calculations, we propose that large metal ion-vacancy pairs are promising qubit candidates in two binary crystals: 4 H -SiC and w -AlN. In particular, we found that the formation of neutral Hf- and Zr-vacancy pairs is energetically favorable in both solids; these defects have spin-triplet ground states, with electronic structures similar to those of the diamond nitrogen-vacancy center and the SiC divacancy. Interestingly, they exhibit different spin-strain coupling characteristics, and the nature of heavy metal ions may allow for easy defect implantation in desired lattice locations and ensure stability against defect diffusion. To support future experimental identification of the proposed defects, we report predictions of their optical zero-phonon line, zero-field splitting, and hyperfine parameters. The defect design concept identified here may be generalized to other binary semiconductors to facilitate the exploration of new solid-state qubits.

Hyperfine structure of the hydroxyl free radical (OH) in electric and magnetic fields

NASA Astrophysics Data System (ADS)

Maeda, Kenji; Wall, Michael L.; Carr, Lincoln D.

2015-05-01

We investigate single-particle energy spectra of the hydroxyl free radical (OH) in the lowest electronic and rovibrational level under combined static electric and magnetic fields, as an example of heteronuclear polar diatomic molecules. In addition to the fine-structure interactions, the hyperfine interactions and centrifugal distortion effects are taken into account to yield the zero-field spectrum of the lowest 2Π3 / 2 manifold to an accuracy of less than 2kHz. We also examine level crossings and repulsions in the hyperfine structure induced by applied electric and magnetic fields. Compared to previous work, we found more than 10 percent reduction of the magnetic fields at level repulsions in the Zeeman spectrum subjected to a perpendicular electric field. In addition, we find new level repulsions, which we call Stark-induced hyperfine level repulsions, that require both an electric field and hyperfine structure. It is important to take into account hyperfine structure when we investigate physics of OH molecules at micro-Kelvin temperatures and below. This research was supported in part by AFOSR Grant No.FA9550-11-1-0224 and by the NSF under Grants PHY-1207881 and NSF PHY-1125915. We appreciate the Aspen Center for Physics, supported in part by the NSF Grant No.1066293, for hospitality.

Spectroscopic properties of (PVA+ZnO):Mn{sup 2+} polymer films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rani, Ch.; Raju, D. Siva; Bindu, S. Hima

2015-05-15

Electron Paramagnetic Resonance (EPR), optical absorption and infrared spectral studies have been carried out on Mn{sup 2+} ions doped in poly(vinyl alcohol) complexed with zinc oxide polymer films prepared by solution cast technique. The EPR spectra of 1 mol% Mn{sup 2+} ions doped polymer complex (PVA+ZnO) at room temperature exhibit sextet hyperfine structure (hfs), centered at 2.01. The spin-Hamiltonian parameter values indicate that the ground state of Mn{sup 2+} ion in d{sup 5} and the site symmetry around Mn{sup 2+} ions in tetragonally distorted octa hedral site. The optical absorption spectra exhibits two bands centered at 275nm at 437nm. Themore » FTIR spectrum exhibits bands characteristic of stretching and banding vibrations of O-H, C-H and C=C groups.« less

Orbitally excited spectra and decay of cc¯ meson

NASA Astrophysics Data System (ADS)

Chaturvedi, Raghav; Rai, A. K.

2018-05-01

We use the hydrogen like trial wave function for computation of the mass spectra and decay properties of charmonia within the framework of phenomenological quark anti-quark Coulomb plus power potential with varying potential index from 0.5 to 2.0. The spin-spin hyperfine interaction is considered to incorporate splitting of the ground and radially excited states energy levels, further spin-orbit and tensor interactions are employed to calculate the masses of orbitally excited states. We construct the Regge trajectories from the mass spectra in (J, M2) and (nr, M2) planes. We also compute γγ decay width of P wave states of cc¯.

New Precise Measurement of the Hyperfine Splitting of Positronium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ishida, A., E-mail: ishida@icepp.s.u-tokyo.ac.jp

Positronium (Ps) is an ideal system for precision test of bound state quantum electrodynamics. The hyperfine splitting (HFS) of the ground state of Ps, which is one of the most precisely tested quantity, has a large discrepancy of 16 ppm (4.5 σ) between previous experiments and theoretical calculation up to O(α{sup 3}lnα{sup −1}) and part of O(α{sup 3}) corrections. A new experiment which reduces possible systematic uncertainties of Ps thermalization effect and nonuniformity of magnetic field was performed. It revealed that the Ps thermalization effect was as large as 10 ± 2 ppm. Treating the thermalization effect correctly, a newmore » result of 203.3942 ± 0.0016(stat., 8.0 ppm) ± 0.0013(sys., 6.4 ppm) GHz was obtained. This result is consistent with theory within 1.1 σ, whereas it disfavors the previous experimental result by 2.6 σ. It shows that the Ps thermalization effect is crucial for precision measurement of HFS. Future prospects for improved precision are briefly discussed.« less

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses.

PubMed

Miglierini, Marcel B; Procházka, Vít; Vrba, Vlastimil; Švec, Peter; Janičkovič, Dušan; Matúš, Peter

2018-06-07

We demonstrate the use of two nuclear-based analytical methods that can follow the modifications of microstructural arrangement of iron-based metallic glasses (MGs). Despite their amorphous nature, the identification of hyperfine interactions unveils faint structural modifications. For this purpose, we have employed two techniques that utilize nuclear resonance among nuclear levels of a stable 57 Fe isotope, namely Mössbauer spectrometry and nuclear forward scattering (NFS) of synchrotron radiation. The effects of heat treatment upon (Fe2.85Co1)77Mo8Cu1B14 MG are discussed using the results of ex situ and in situ experiments, respectively. As both methods are sensitive to hyperfine interactions, information on structural arrangement as well as on magnetic microstructure is readily available. Mössbauer spectrometry performed ex situ describes how the structural arrangement and magnetic microstructure appears at room temperature after the annealing under certain conditions (temperature, time), and thus this technique inspects steady states. On the other hand, NFS data are recorded in situ during dynamically changing temperature and NFS examines transient states. The use of both techniques provides complementary information. In general, they can be applied to any suitable system in which it is important to know its steady state but also transient states.

Entanglement of two individual neutral atoms using Rydberg blockade.

PubMed

Wilk, T; Gaëtan, A; Evellin, C; Wolters, J; Miroshnychenko, Y; Grangier, P; Browaeys, A

2010-01-08

We report the generation of entanglement between two individual 87Rb atoms in hyperfine ground states |F=1,M=1> and |F=2,M=2> which are held in two optical tweezers separated by 4 microm. Our scheme relies on the Rydberg blockade effect which prevents the simultaneous excitation of the two atoms to a Rydberg state. The entangled state is generated in about 200 ns using pulsed two-photon excitation. We quantify the entanglement by applying global Raman rotations on both atoms. We measure that 61% of the initial pairs of atoms are still present at the end of the entangling sequence. These pairs are in the target entangled state with a fidelity of 0.75.

A Comparative Study of Gold Bonding via Electronic Spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Ruohan

The bonding and electrostatic properties of gold containing molecules are highly influenced by relativistic effects. To understand this facet on bonding, a series of simple diatomic AuX (X=F, Cl, O and S) molecules, where upon bond formation the Au atom donates or accepts electrons, was investigated and discussed in this thesis. First, the optical field-free, Stark, and Zeeman spectroscopic studies have been performed on AuF and AuCl. The simple polar bonds between Au and typical halogens (i.e. F and Cl) can be well characterized by the electronic structure studies and the permanent electric dipole moments, mu el. The spectroscopic parameters have been precisely determined for the [17.7]1, [17.8]0+ and X1Sigma + states of AuF, and the [17.07]1, [17.20]0+ and X1Sigma+ states of AuCl. The mu el have been determined for ground and excited states of AuF and AuCl. The results from the hyperfine analysis and Stark measurement support the assignments that the [17.7]1 and [17.8]0+ states of AuF are the components of a 3pi state. Similarly, the analysis demonstrated the [19.07]1 and [19.20]0+ states are the components of the 3pi state of AuCl. Second, my study focused on AuO and AuS because the bonding between gold and sulfur/oxygen is a key component to numerous established and emerging technologies that have applications as far ranging as medical imaging, catalysis, electronics, and material science. The high-resolution spectra were record and analyzed to obtain the geometric and electronic structural data for the ground and excited states. The electric dipole moment, muel , and the magnetic dipole moment, mum, has been the precisely measured by applying external static electric and magnetic fields. muel and mum are used to give insight into the unusual complex bonding in these molecules. In addition to direct studies on the gold-containing molecules, other studies of related molecules are included here as well. These works contain the pure rotation measurement of PtC, the hyperfine and Stark spectroscopic studies of PtF, and the Stark and Zeeman spectroscopic studies of MgH and MgD. Finally, a perspective discussion and conclusion will summarize the results of AuF, AuCl, AuO, and AuS from this work (bond lengths, dipole moment, etc.). The highly quantitative information derived from this work is the foundation of a chemical description of matter and essential for kinetic energy manipulation via Stark and Zeeman interactions. This data set also establishes a synergism with computation chemists who are developing new methodologies for treating relativistic effects and electron correlation.

Precision measurements on trapped antihydrogen in the ALPHA experiment

NASA Astrophysics Data System (ADS)

Eriksson, S.

2018-03-01

Both the 1S-2S transition and the ground state hyperfine spectrum have been observed in trapped antihydrogen. The former constitutes the first observation of resonant interaction of light with an anti-atom, and the latter is the first detailed measurement of a spectral feature in antihydrogen. Owing to the narrow intrinsic linewidth of the 1S-2S transition and use of two-photon laser excitation, the transition energy can be precisely determined in both hydrogen and antihydrogen, allowing a direct comparison as a test of fundamental symmetry. The result is consistent with CPT invariance at a relative precision of around 2×10-10. This constitutes the most precise measurement of a property of antihydrogen. The hyperfine spectrum of antihydrogen is determined to a relative uncertainty of 4×10-4. The excited state and the hyperfine spectroscopy techniques currently both show sensitivity at the few 100 kHz level on the absolute scale. Here, the most recent work of the ALPHA collaboration on precision spectroscopy of antihydrogen is presented together with an outlook on improving the precision of measurements involving lasers and microwave radiation. Prospects of measuring the Lamb shift and determining the antiproton charge radius in trapped antihydrogen in the ALPHA apparatus are presented. Future perspectives of precision measurements of trapped antihydrogen in the ALPHA apparatus when the ELENA facility becomes available to experiments at CERN are discussed. This article is part of the Theo Murphy meeting issue `Antiproton physics in the ELENA era'.

Possibility of New Precise Measurements of Muonic Helium Atom HFS at J-PARC MUSE

NASA Astrophysics Data System (ADS)

Strasser, P.; Shimomura, K.; Torii, H. A.

We propose the next generation of precision microwave spectroscopy measurements of the ground state hyperfine structure (HFS) of the muonic helium atom. The HFS interval is a sensitive tool to test three-body atomic system and bound-state QED theory as well as precise direct determination of the negative muon magnetic moment and hence its mass. Previous measurements performed in 1980s at PSI and LAMPF had uncertainties dominated by statistical errors. The new high-intensity pulsed negative muon beam at J-PARC MUSE give an opportunity to improve these measurements by nearly two orders of magnitude for the HFS interval, and almost tenfold for the negative muon mass, thus providing a more precise test of CPT invariance and determination of the negative counterpart of the anomalous g-factor for the existing BNL muon g-2 experiment. Both measurements at zero field and at high magnetic field are considered. An overview of the different aspects of these new muonic helium HFS measurements is presented.

Imaging antimatter with a Micromegas detector

NASA Astrophysics Data System (ADS)

Mäckel, V.; Radics, B.; Dupre, P.; Higaki, H.; Kanai, Y.; Kuroda, N.; Matsuda, Y.; Nagata, Y.; Tajima, M.; Widmann, E.; Yamazaki, Y.

2018-05-01

The ASACUSA collaboration aims at measuring the ground state hyperfine splitting of antihydrogen for probing fundamental symmetries. A cryogenic trap for mixing antiprotons and positrons serves as an antihydrogen source for in-flight spectroscopy. In order to be able to monitor the antihydrogen formation process, a dedicated Micromegas tracking detector has been designed and built to record the annihilation distribution in the trap. In this paper, we present the first results from antiproton annihilation data recorded with the Micromegas, together with a description of the event reconstruction algorithm.

Quantum Chemical Calculations of Torsionally Mediated Hyperfine Splittings in States of E Symmetry of Acetaldehyde (CH_{3}CHO)

NASA Astrophysics Data System (ADS)

Xu, Li-Hong; Reid, Elias M.; Guislain, Bradley; Hougen, Jon T.; Alekseev, E. A.; Krapivin, Igor

2017-06-01

Hyperfine splittings in methanol have been revisited in three recent publications. (i) Coudert et al. [JCP 143 (2015) 044304] published an analysis of splittings observed in the low-J range. They calculated 32 spin-rotation, 32 spin-spin, and 16 spin-torsion hyperfine constants using the ACES2 package. Three of these constants were adjusted to fit hyperfine patterns for 12 transitions. (ii) Three present authors and collaborators [JCP 145 (2016) 024307] analyzed medium to high-J experimental Lamb-dip measurements in methanol and presented a theoretical spin-rotation explanation that was based on torsionally mediated spin-rotation hyperfine operators. These contain, in addition to the usual nuclear spin and overall rotational operators, factors in the torsional angle α of the form {e^{plusmn;{inα}}}. Such operators have non-zero matrix elements between the two components of a torsion-rotation ^{tr}E state, but have zero matrix elements within a ^{tr}A state. More than 55 hyperfine splittings were successfully fitted using three parameters and the fitted values agree well with ab initio values obtained in (i). (iii) Lankhaar et al. [JCP 145 (2016) 244301] published a reanalysis of the data set from (i), using CFOUR recalculated hyperfine constants based on their rederivation of the relevant expressions. They explain why their choice of fixed and floated parameters leads to numerical values for all parameters that seem to be more physical than those in (i). The results in (ii) raise the question of whether large torsionally-mediated spin-rotation splittings will occur in other methyl-rotor-containing molecules. This abstract presents ab initio calculations of torsionally mediated hyperfine splittings in the E states of acetaldehyde using the same three operators as in (ii) and spin-rotation constants computed by Gaussian09. We explored the first 13 K states for J from 10 to 40 and ν_{t} = 0, 1, and 2. Our calculations indicate that hyperfine splittings in CH_{3}CHO are just below current measurement capability. This conclusion is confirmed by available experimental measurements.

Infrared laser induced population transfer and parity selection in {sup 14}NH{sub 3}: A proof of principle experiment towards detecting parity violation in chiral molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dietiker, P.; Miloglyadov, E.; Quack, M., E-mail: Martin@Quack.ch

We have set up an experiment for the efficient population transfer by a sequential two photon—absorption and stimulated emission—process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference Δ{sub pv}E between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for eachmore » step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν{sub 1} and ν{sub 3} fundamentals as well as the 2ν{sub 4} overtone of {sup 14}NH{sub 3}, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν{sub 1}, ν{sub 3}, and 2ν{sub 4} levels in the context of previously known data for ν{sub 2} and its overtone, as well as ν{sub 4}, and the ground state. Thus, now, {sup 14}N quadrupole coupling constants for all fundamentals and some overtones of {sup 14}NH{sub 3} are known and can be used for further theoretical analysis.« less

Muon contact hyperfine field in metals: A DFT calculation

NASA Astrophysics Data System (ADS)

Onuorah, Ifeanyi John; Bonfà, Pietro; De Renzi, Roberto

2018-05-01

In positive muon spin rotation and relaxation spectroscopy it is becoming customary to take advantage of density functional theory (DFT) based computational methods to aid the experimental data analysis. DFT-aided muon site determination is especially useful for measurements performed in magnetic materials, where large contact hyperfine interactions may arise. Here we present a systematic analysis of the accuracy of the ab initio estimation of muon's hyperfine contact field on elemental transition metals, performing state-of-the-art spin-polarized plane-wave DFT and using the projector-augmented pseudopotential approach, which allows one to include the core state effects due to the spin ordering. We further validate this method in not-so-simple, noncentrosymmetric metallic compounds, presently of topical interest for their spiral magnetic structure giving rise to skyrmion phases, such as MnSi and MnGe. The calculated hyperfine fields agree with experimental values in all cases, provided the spontaneous spin magnetization of the metal is well reproduced within the approach. To overcome the known limits of the conventional mean-field approximation of DFT on itinerant magnets, we adopt the so-called reduced Stoner theory [L. Ortenzi et al., Phys. Rev. B 86, 064437 (2012), 10.1103/PhysRevB.86.064437]. We establish the accuracy of the estimated muon contact field in metallic compounds with DFT and our results show improved agreement with experiments compared to those of earlier publications.

Measurement of the 1s Hyperfine Transition of Two Tl^80+ Isotopes

NASA Astrophysics Data System (ADS)

Beiersdorfer, P.; Utter, S. B.; Wong, K. L.; Crespo López-Urrutia, J. R.; Britten, J. A.; Chen, H.; Thoe, R. S.; Thorn, D. B.; Träbert, E.; Gustavsson, M. G. H.; Forssén, C.; Mårtenson-Pendrill, A.-M.; Harris, C. L.

2001-05-01

The hyperfine splitting of the 1s ground state has been measured for the two stable isotopes of hydrogen-like Tl using emission spectroscopy in the SuperEBIT electron beam ion trap. The results are 3858.22± 0.30 Åfor ^203Tl^80+ and 3821.84± 0.34 Åfor ^205Tl^80+. These differ by about 60 Å from recent and about 19 Å from very recent calculations, illustrating unsolved issues affecting these transitions in hydrogen-like ions. The wavelength difference Δλ = 36.38± 0.35 Å is consistent with estimates based on hyperfine anomaly data for neutral Tl. By using previously determined nuclear magnetic moments and applying appropriate corrections for the nuclear charge distribution and radiative effects, the experimental splittings can be interpreted in terms of nuclear magnetization radii < r^2_m>^1/2= 5.83(14) fm for ^203Tl and < r^2_m>^1/2= 5.89(14) fm for ^205Tl. These values are 10% larger than derived from single-particle nuclear magnetization models, and are slightly larger than the corresponding charge distributions. *Work performed under the auspices of DOE by UCLLNL under contract W-7405-ENG-48 and supported by the Office of Basic Energy Sciences.

Method and apparatus for quantum information processing using entangled neutral-atom qubits

DOEpatents

Jau, Yuan Yu; Biedermann, Grant; Deutsch, Ivan

2018-04-03

A method for preparing an entangled quantum state of an atomic ensemble is provided. The method includes loading each atom of the atomic ensemble into a respective optical trap; placing each atom of the atomic ensemble into a same first atomic quantum state by impingement of pump radiation; approaching the atoms of the atomic ensemble to within a dipole-dipole interaction length of each other; Rydberg-dressing the atomic ensemble; during the Rydberg-dressing operation, exciting the atomic ensemble with a Raman pulse tuned to stimulate a ground-state hyperfine transition from the first atomic quantum state to a second atomic quantum state; and separating the atoms of the atomic ensemble by more than a dipole-dipole interaction length.

Gas-phase synthesis and structure of monomeric ZnOH: a model species for metalloenzymes and catalytic surfaces.

PubMed

Zack, Lindsay N; Sun, Ming; Bucchino, Matthew P; Clouthier, Dennis J; Ziurys, Lucy M

2012-02-16

Monomeric ZnOH has been studied for the first time using millimeter and microwave gas-phase spectroscopy. ZnOH is important in surface processes and at the active site of the enzyme carbonic anhydrase. In the millimeter-wave direct-absorption experiments, ZnOH was synthesized by reacting zinc vapor, produced in a Broida-type oven, with water. In the Fourier-transform microwave measurements, ZnOH was produced in a supersonic jet expansion of CH(3)OH and zinc vapor, created by laser ablation. Multiple rotational transitions of six ZnOH isotopologues in their X(2)A' ground states were measured over the frequency range of 22-482 GHz, and splittings due to fine and hyperfine structure were resolved. An asymmetric top pattern was observed in the spectra, showing that ZnOH is bent, indicative of covalent bonding. From these data, spectroscopic constants and an accurate structure were determined. The Zn-O bond length was found to be similar to that in carbonic anhydrase and other model enzyme systems.

Spectroscopy of a Synthetic Trapped Ion Qubit

NASA Astrophysics Data System (ADS)

Hucul, David; Christensen, Justin E.; Hudson, Eric R.; Campbell, Wesley C.

2017-09-01

133Ba+ has been identified as an attractive ion for quantum information processing due to the unique combination of its spin-1 /2 nucleus and visible wavelength electronic transitions. Using a microgram source of radioactive material, we trap and laser cool the synthetic A =133 radioisotope of barium II in a radio-frequency ion trap. Using the same, single trapped atom, we measure the isotope shifts and hyperfine structure of the 62P1 /2↔62S1 /2 and 62P1 /2↔52D3 /2 electronic transitions that are needed for laser cooling, state preparation, and state detection of the clock-state hyperfine and optical qubits. We also report the 62P1 /2↔52D3 /2 electronic transition isotope shift for the rare A =130 and 132 barium nuclides, completing the spectroscopic characterization necessary for laser cooling all long-lived barium II isotopes.

Laboratory detection of a new interstellar free radical CH2CN(2B1)

NASA Technical Reports Server (NTRS)

Saito, Shuji; Yamamoto, Satoshi; Irvine, W. M.; Ziurys, L. M.; Suzuki, Hiroko

1988-01-01

An asymmetric-top free radical CH2CN with a 2B1 ground state was detected by laboratory microwave spectroscopy. The radical was produced in a free-space absorption cell by a DC glow discharge in pure CH3CN gas. About 60 fine-structure components were observed for the N = 11-10 to 14-13 a-type rotational transitions in the frequency region of 220-260 GHz. Hyperfine resolved components for the N = 4-3 and 5-4 transitions were resolved in the 80 and 100 GHz regions, respectively. Molecular constants were determined and U100602 and U80484 from Sgr B2, and U40240 and U20120 from TMC-1 were assigned to the N = 5-4, 4-3, 2-1, and 1-0 transitions with K(-1) = 0 of the CH2CN radical.

The ferromagnetic monolayer Fe(110) on W(110)

NASA Astrophysics Data System (ADS)

Gradmann, U.; Liu, G.; Elmers, H. J.; Przybylski, M.

1990-07-01

Ferromagnetic order in the pseudomorphic monolayer Fe(110) on W(110) was analyzed experimentally using Conversion Electron Mössbauer Spectroscopy (CEMS) and Torsion Oscillation Magnetometry (TOM). The monolayer is thermodynamically stable, crystallizes to large monolayer patches at elevated temperatures and therefore forms an excellent approximation to the ideal monolayer structure. It is ferromagnetic below a Curie-temperature T c,mono, which is given by (282±3) K for the Ag-coated layer, (290±10) K for coating by Cu, Ag or Au and ≈210 K for the free monolayer. For the Ag-coated monolayer, ground state hyperfine field B hf (0)=(11.9±0.3) T and magnetic moment per atom μ=2.53 μB could be determined, in fair agreement with theoretical predictions. Unusual properties of the phase transition are detected by the combination of both experimental techniques. Strong magnetic anisotropies, which are essential for ferromagnetic order, are determined by CEMS.

Hyperfine fields of Fe in Nd2Fe14BandSm2Fe17N3

NASA Astrophysics Data System (ADS)

Akai, Hisazumi; Ogura, Masako

2015-03-01

High saturation magnetization of rare-earth magnets originates from Fe and the strong magnetic anisotropy stems from f-states of rare-earth elements such as Nd and Sm. Therefore the hyperfine fields of both Fe and rare-earth provide us with important pieces of information: Fe NMR enable us to detect site dependence of the local magnetic moment and magnetic anisotropy (Fe sites also contribute to the magnetic anisotropy) while rare-earth NQR directly give the information of electric field gradients (EFG) that are related to the shape of the f-electron cloud as well as the EFG produced by ligands. In this study we focus on the hyperfine fields of materials used as permanent magnets, Nd2Fe14BandSm2Fe17N3 from theoretical points of view. The detailed electronic structure together with the hyperfine interactions are discussed on the basis of the first-principles calculation. In particular, the relations between the observed hyperfine fields and the magnetic properties are studies in detail. The effects of doping of those materials by other elements such as Dy and the effects of N adding in Sm2Fe17N3 will be discussed. This work was supported by Elements Strategy Initiative Center for Magnetic Materials Project, the Ministry of Education, Culture, Sports, Science and Technology, Japan.

Analysis of the $$\\tilde{A}$$ - $$\\tilde{X}$$ bands of the Ethynyl Radical near 1.48 μ-m and Re-evaluation of ~X State Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Le, A T.; Gross, Eisen C.; Hall, Gregory E.

Here, we report the observation and analysis of spectra in part of the near-infrared spectrum of C 2H, originating in rotational levels in the ground and lowest two excited bending vibrational levels of the groundmore » $$\\tilde{X}$$ 2Σ+ state. In the analysis, we have combined present and previously reported high resolution spectroscopic data for the lower levels involved in the transitions to determine significantly improved molecular constants to describe the fine and hyperfine split rotational levels of the radical in the zero point, v 2 = 1 and the 2Σ+ component of v 2 = 2. Two of the upper state vibronic levels involved had not been observed previously. The data and analysis indicate the electronic wavefunction character changes with bending vibrational excitation in the ground state and provide avenues for future measurements of reactivity of the radical as a function of vibrational excitation.« less

Analysis of the $$\\tilde{A}$$ - $$\\tilde{X}$$ bands of the Ethynyl Radical near 1.48 μ-m and Re-evaluation of ~X State Energies

DOE PAGES

Le, A T.; Gross, Eisen C.; Hall, Gregory E.; ...

2018-05-15

Here, we report the observation and analysis of spectra in part of the near-infrared spectrum of C 2H, originating in rotational levels in the ground and lowest two excited bending vibrational levels of the groundmore » $$\\tilde{X}$$ 2Σ+ state. In the analysis, we have combined present and previously reported high resolution spectroscopic data for the lower levels involved in the transitions to determine significantly improved molecular constants to describe the fine and hyperfine split rotational levels of the radical in the zero point, v 2 = 1 and the 2Σ+ component of v 2 = 2. Two of the upper state vibronic levels involved had not been observed previously. The data and analysis indicate the electronic wavefunction character changes with bending vibrational excitation in the ground state and provide avenues for future measurements of reactivity of the radical as a function of vibrational excitation.« less

Hyperfine interactions in titanates: Study of orbital ordering and local magnetic properties

NASA Astrophysics Data System (ADS)

Agzamova, P. A.; Leskova, Yu. V.; Nikiforov, A. E.

2013-05-01

Hyperfine magnetic fields induced on the nuclei of nonmagnetic ions 139La and 89Y in LaTiO3 and YTiO3, respectively, have been microscopically calculated. The dependence of the hyperfine fields on the orbital and magnetic structures of the compounds under study has been analyzed. The comparative analysis of the calculated and known experimental data confirms the existence of the static orbital structure in lanthanum and yttrium titanates.

The Effective Hamiltonian for the Ground State of 207Pb19F and New Measurements of the Fine Structure Spectrum Near 1.2 μ m.

NASA Astrophysics Data System (ADS)

Mawhorter, Richard; Murphey, Benjamin; Baum, Alexander; Sears, Trevor J.; Yang, T. Zh.; Rupasinghe, P. M.; McRaven, C. P.; Shafer-Ray, N. E.; Alphei, Lukas D.; Grabow, Jens-Uwe.

2011-06-01

We have measured rotational transitions in the ground, X_1 ^2Π1/2, electronic state of naturally occuring isotopomers of PbF in a supersonic free jet Fourier transform microwave spectrometer. The data for 207Pb19F is particularly interesting because it is a candidate for a future experimental e-EDM measurement. To fit the data for this species to the measurement precision, the nuclear spin-spin dipolar interaction and a second term that can be equivalently viewed as a centrifugal distortion correction to the familiar Frosch and Foley hyperfine coupling terms, or an Ω- dependent correction to the nuclear spin-rotational coupling are required, in addition to the standard terms. To characterize the higher X_2 ^2Π3/2 component of the ground state of PbF, we are attempting a direct measurement of transitions between the two components in a slit jet-cooled sample using a frequency comb-referenced extended cavity diode laser. This spectrum was originally detected in a hot source by Fourier transform near-infrared spectroscopy, but low-J transitions were unresolved at that time. Acknowledgments: Work at Brookhaven National Laboratory was carried out under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy. Work by N. E. Shafer-Ray was performed with support from the National Science Foundatation award NSF-0855431. J.-U. Grabow ackonwledges funding from the Deutsche Forschungsgemeinschaft and the Land Niedersachsen. K. Ziebarth, K. Setzer, O. Shestakov and E. Fink J. Molec. Spectrosc. 191, 108 1998.

Magnetic moment of {sup 104}Ag{sup m} and the hyperfine magnetic field of Ag in Fe using nuclear magnetic resonance on oriented nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Golovko, V. V.; Kraev, I. S.; Phalet, T.

2010-05-15

Nuclear magnetic resonance (NMR/ON) measurements with beta- and gamma-ray detection have been performed on oriented {sup 104}Ag{sup g,m} nuclei with the NICOLE {sup 3}He-{sup 4}He dilution refrigerator setup at ISOLDE/CERN. For {sup 104}Ag{sup g} (I{sup p}i=5{sup +}) the gamma-NMR/ON resonance signal was found at nu=266.70(5) MHz. Combining this result with the known magnetic moment for this isotope, the magnetic hyperfine field of Ag impurities in an Fe host at low temperature (<1 K) is found to be |B{sub hf}(AgFe)|=44.709(35) T. A detailed analysis of other relevant data available in the literature yields three more values for this hyperfine field. Averagingmore » all four values yields a new and precise value for the hyperfine field of Ag in Fe; that is, |B{sub hf}(AgFe)|=44.692(30) T. For {sup 104}Ag{sup m} (I{sup p}i=2{sup +}), the anisotropy of the beta particles provided the NMR/ON resonance signal at nu=627.7(4) MHz. Using the new value for the hyperfine field of Ag in Fe, this frequency corresponds to the magnetic moment mu({sup 104m}Ag)=+3.691(3) mu{sub N}, which is significantly more precise than previous results. The magnetic moments of the even-A {sup 102-110}Ag isotopes are discussed in view of the competition between the (pig{sub 9/2}){sub 7/2}{sup +-3}(nud{sub 5/2}nug{sub 7/2}){sub 5/2}{sup +} and the (pig{sub 9/2}){sub 9/2}{sup +-3}(nud{sub 5/2}nug{sub 7/2}){sub 5/2}{sup +} configurations. The magnetic moments of the ground and isomeric states of {sup 104}Ag can be explained by an almost complete mixing of these two configurations.« less

Characterization of the hyperfine interaction of the excited D50 state of Eu3 +:Y2SiO5

NASA Astrophysics Data System (ADS)

Cruzeiro, Emmanuel Zambrini; Etesse, Jean; Tiranov, Alexey; Bourdel, Pierre-Antoine; Fröwis, Florian; Goldner, Philippe; Gisin, Nicolas; Afzelius, Mikael

2018-03-01

We characterize the europium (Eu3 +) hyperfine interaction of the excited state (D50) and determine its effective spin Hamiltonian parameters for the Zeeman and quadrupole tensors. An optical free induction decay method is used to measure all hyperfine splittings under a weak external magnetic field (up to 10 mT) for various field orientations. On the basis of the determined Hamiltonian, we discuss the possibility to predict optical transition probabilities between hyperfine levels for the F70⟷D50 transition. The obtained results provide necessary information to realize an optical quantum memory scheme which utilizes long spin coherence properties of 3 + 151Eu :Y2SiO5 material under external magnetic fields.

Precision measurements on trapped antihydrogen in the ALPHA experiment.

PubMed

Eriksson, S

2018-03-28

Both the 1S-2S transition and the ground state hyperfine spectrum have been observed in trapped antihydrogen. The former constitutes the first observation of resonant interaction of light with an anti-atom, and the latter is the first detailed measurement of a spectral feature in antihydrogen. Owing to the narrow intrinsic linewidth of the 1S-2S transition and use of two-photon laser excitation, the transition energy can be precisely determined in both hydrogen and antihydrogen, allowing a direct comparison as a test of fundamental symmetry. The result is consistent with CPT invariance at a relative precision of around 2×10 -10 This constitutes the most precise measurement of a property of antihydrogen. The hyperfine spectrum of antihydrogen is determined to a relative uncertainty of 4×10 -4 The excited state and the hyperfine spectroscopy techniques currently both show sensitivity at the few 100 kHz level on the absolute scale. Here, the most recent work of the ALPHA collaboration on precision spectroscopy of antihydrogen is presented together with an outlook on improving the precision of measurements involving lasers and microwave radiation. Prospects of measuring the Lamb shift and determining the antiproton charge radius in trapped antihydrogen in the ALPHA apparatus are presented. Future perspectives of precision measurements of trapped antihydrogen in the ALPHA apparatus when the ELENA facility becomes available to experiments at CERN are discussed.This article is part of the Theo Murphy meeting issue 'Antiproton physics in the ELENA era'. © 2018 The Author(s).

F -state quenching with CH 4 for buffer-gas cooled 171 Y b + frequency standard [Methane (CH4) for quenching the F-state in trapped Yb+ ions].

DOE PAGES

Jau, Y. -Y.; Hunker, J. D.; Schwindt, P. D. D.

2015-11-01

We report that methane, CH 4, can be used as an efficient F-state quenching gas for trapped ytterbium ions. The quenching rate coefficient is measured to be (2.8 ± 0.3) × 10 6 s -1 Torr -1. For applications that use microwave hyperfine transitions of the ground-state 171Y b ions, the CH4 induced frequency shift coefficient and the decoherence rate coefficient are measured as δν/ν = (-3.6 ± 0.1) × 10 -6 Torr -1 and 1/T2 = (1.5 ± 0.2) × 10 5 s -1 Torr -1. In our buffer-gas cooled 171Y b+ microwave clock system, we find that onlymore » ≤10 -8 Torr of CH 4 is required under normal operating conditions to efficiently clear the F-state and maintain ≥85% of trapped ions in the ground state with insignificant pressure shift and collisional decoherence of the clock resonance.« less

Fluctuating hyperfine interactions: an updated computational implementation

NASA Astrophysics Data System (ADS)

Zacate, M. O.; Evenson, W. E.

2015-04-01

The stochastic hyperfine interactions modeling library (SHIML) is a set of routines written in the C programming language designed to assist in the analysis of stochastic models of hyperfine interactions. The routines read a text-file description of the model, set up the Blume matrix, upon which the evolution operator of the quantum mechanical system depends, and calculate the eigenvalues and eigenvectors of the Blume matrix, from which theoretical spectra of experimental techniques can be calculated. The original version of SHIML constructs Blume matrices applicable for methods that measure hyperfine interactions with only a single nuclear spin state. In this paper, we report an extension of the library to provide support for methods such as Mössbauer spectroscopy and nuclear resonant scattering of synchrotron radiation, which are sensitive to interactions with two nuclear spin states. Examples will be presented that illustrate the use of this extension of SHIML to generate Mössbauer spectra for polycrystalline samples under a number of fluctuating hyperfine field models.

Stochastic hyperfine interactions modeling library-Version 2

NASA Astrophysics Data System (ADS)

Zacate, Matthew O.; Evenson, William E.

2016-02-01

The stochastic hyperfine interactions modeling library (SHIML) provides a set of routines to assist in the development and application of stochastic models of hyperfine interactions. The library provides routines written in the C programming language that (1) read a text description of a model for fluctuating hyperfine fields, (2) set up the Blume matrix, upon which the evolution operator of the system depends, and (3) find the eigenvalues and eigenvectors of the Blume matrix so that theoretical spectra of experimental techniques that measure hyperfine interactions can be calculated. The optimized vector and matrix operations of the BLAS and LAPACK libraries are utilized. The original version of SHIML constructed and solved Blume matrices for methods that measure hyperfine interactions of nuclear probes in a single spin state. Version 2 provides additional support for methods that measure interactions on two different spin states such as Mössbauer spectroscopy and nuclear resonant scattering of synchrotron radiation. Example codes are provided to illustrate the use of SHIML to (1) generate perturbed angular correlation spectra for the special case of polycrystalline samples when anisotropy terms of higher order than A22 can be neglected and (2) generate Mössbauer spectra for polycrystalline samples for pure dipole or pure quadrupole transitions.

Hyperfine Structure Constants of Energetically High-lying Levels of Odd Parity of Atomic Vanadium

NASA Astrophysics Data System (ADS)

Güzelçimen, F.; Yapıcı, B.; Demir, G.; Er, A.; Öztürk, I. K.; Başar, Gö.; Kröger, S.; Tamanis, M.; Ferber, R.; Docenko, D.; Başar, Gü.

2014-09-01

High-resolution Fourier transform spectra of a vanadium-argon plasma have been recorded in the wavelength range of 365-670 nm (15,000-27,400 cm-1). Optical bandpass filters were used in the experimental setup to enhance the sensitivity of the Fourier transform spectrometer. In total, 138 atomic vanadium spectral lines showing resolved or partially resolved hyperfine structure have been analyzed to determine the magnetic dipole hyperfine structure constants A of the involved energy levels. One of the investigated lines has not been previously classified. As a result, the magnetic dipole hyperfine structure constants A for 90 energy levels are presented: 35 of them belong to the configuration 3d 34s4p and 55 to the configuration 3d 44p. Of these 90 constants, 67 have been determined for the first time, with 23 corresponding to the configuration 3d 34s4p and 44 to 3d 44p.

Radiative transfer of HCN: interpreting observations of hyperfine anomalies

NASA Astrophysics Data System (ADS)

Mullins, A. M.; Loughnane, R. M.; Redman, M. P.; Wiles, B.; Guegan, N.; Barrett, J.; Keto, E. R.

2016-07-01

Molecules with hyperfine splitting of their rotational line spectra are useful probes of optical depth, via the relative line strengths of their hyperfine components. The hyperfine splitting is particularly advantageous in interpreting the physical conditions of the emitting gas because with a second rotational transition, both gas density and temperature can be derived. For HCN however, the relative strengths of the hyperfine lines are anomalous. They appear in ratios which can vary significantly from source to source, and are inconsistent with local thermodynamic equilibrium (LTE). This is the HCN hyperfine anomaly, and it prevents the use of simple LTE models of HCN emission to derive reliable optical depths. In this paper, we demonstrate how to model HCN hyperfine line emission, and derive accurate line ratios, spectral line shapes and optical depths. We show that by carrying out radiative transfer calculations over each hyperfine level individually, as opposed to summing them over each rotational level, the anomalous hyperfine emission emerges naturally. To do this requires not only accurate radiative rates between hyperfine states, but also accurate collisional rates. We investigate the effects of different sets of hyperfine collisional rates, derived via the proportional method and through direct recoupling calculations. Through an extensive parameter sweep over typical low-mass star-forming conditions, we show the HCN line ratios to be highly variable to optical depth. We also reproduce an observed effect whereby the red-blue asymmetry of the hyperfine lines (an infall signature) switches sense within a single rotational transition.

Observation of Feshbach resonances between ultracold Na and Rb atoms

NASA Astrophysics Data System (ADS)

Wang, Fudong; Xiong, Dezhi; Li, Xiaoke; Wang, Dajun

2013-03-01

Absolute ground-state 23Na87Rb molecule has a large electric dipole moment of 3.3 Debye and its two body exchange chemical reaction is energetically forbidden at ultracold temperatures. It is thus a nice candidate for studying quantum gases with dipolar interactions. We have built an experiment setup to investigate ultracold collisions between Na and Rb atoms as a first step toward the production of ground state molecular samples. Ultracold mixtures are first obtained by evaporative cooling of Rb and sympathetic cooling of Na. They are then transferred to a crossed dipole trap and prepared in different spin combinations for Feshbach resonance study. Several resonances below 1000 G are observed with both atoms prepared in either | F = 1,mF = 1 > or | F = 1,mF = - 1 > hyperfine states. Most of them are within 30 G of predicted values§ based on potentials obtained by high quality molecular spectroscopy studies. This work is supported by RGC Hong Kong. § E. Tiemann, private communications

Entangling atomic spins with a Rydberg-dressed spin-flip blockade

DOE PAGES

Jau, Y. -Y.; Hankin, A. M.; Keating, T.; ...

2015-10-05

Controlling the quantum entanglement between parts of a many-body system is key to unlocking the power of quantum technologies such as quantum computation, high-precision sensing, and the simulation of many-body physics. The spin degrees of freedom of ultracold neutral atoms in their ground electronic state provide a natural platform for such applications thanks to their long coherence times and the ability to control them with magneto-optical fields. However, the creation of strong coherent coupling between spins has been challenging. In this paper, we demonstrate a strong and tunable Rydberg-dressed interaction between spins of individually trapped caesium atoms with energy shiftsmore » of order 1 MHz in units of Planck’s constant. This interaction leads to a ground-state spin-flip blockade, whereby simultaneous hyperfine spin flips of two atoms are inhibited owing to their mutual interaction. Finally, we employ this spin-flip blockade to rapidly produce single-step Bell-state entanglement between two atoms with a fidelity ≥81(2)%.« less

Hyperfine structure investigations for the odd-parity configuration system in atomic holmium

NASA Astrophysics Data System (ADS)

Stefanska, D.; Furmann, B.

2018-02-01

In this work new experimental results of the hyperfine structure (hfs) in the holmium atom are reported, concerning the odd-parity level system. Investigations were performed by the method of laser induced fluorescence in a hollow cathode discharge lamp on 97 spectral lines in the visible part of the spectrum. Hyperfine structure constants: magnetic dipole - A and electric quadrupole - B for 40 levels were determined for the first time; for another 21 levels the hfs constants available in the literature were remeasured. Results for the A constants can be viewed as fully reliable; for B constants further possibilities of improving the accuracy are considered.

Sub-Doppler infrared spectroscopy of propargyl radical (H{sub 2}CCCH) in a slit supersonic expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Chih-Hsuan; Nesbitt, David J.

The acetylenic CH stretch mode (ν{sub 1}) of propargyl (H{sub 2}CCCH) radical has been studied at sub-Doppler resolution (∼60 MHz) via infrared laser absorption spectroscopy in a supersonic slit-jet discharge expansion, where low rotational temperatures (T{sub rot} = 13.5(4) K) and lack of spectral congestion permit improved determination of band origin and rotational constants for the excited state. For the lowest J states primarily populated in the slit jet cooled expansion, fine structure due to the unpaired electron spin is resolved completely, which permits accurate analysis of electron spin-rotation interactions in the vibrationally excited states (ε{sub aa} = − 518.1(1.8),more » ε{sub bb} = − 13.0(3), ε{sub cc} = − 1.8(3) MHz). In addition, hyperfine broadening in substantial excess of the sub-Doppler experimental linewidths is observed due to nuclear spin–electron spin contributions at the methylenic (—CH{sub 2}) and acetylenic (—CH) positions, which permits detailed modeling of the fine/hyperfine structure line contours. The results are consistent with a delocalized radical spin density extending over both methylenic and acetylenic C atoms, in excellent agreement with simple resonance structures as well as ab initio theoretical calculations.« less

Evidence for changes in the nucleotide conformation in the active site of H(+)-ATPase as determined by pulsed EPR spectroscopy.

PubMed

Schneider, B; Sigalat, C; Amano, T; Zimmermann, J L

2000-12-19

The conformation of di- and triphosphate nucleosides in the active site of ATPsynthase (H(+)-ATPase) from thermophilic Bacillus PS3 (TF1) and their interaction with Mg(2+)/Mn(2+) cations have been investigated using EPR, ESEEM, and HYSCORE spectroscopies. For a ternary complex formed by a stoichiometric mixture of TF1, Mn(2+), and ADP, the ESEEM and HYSCORE data reveal a (31)P hyperfine interaction with Mn(2+) (|A((31)P)| approximately 5.20 MHz), significantly larger than that measured for the complex formed by Mn(2+) and ADP in solution (|A((31)P)| approximately 4.50 MHz). The Q-band EPR spectrum of the Mn.TF1.ADP complex indicates that the Mn(2+) binds in a slightly distorted environment with |D| approximately 180 x 10(-4) cm(-1) and |E| approximately 50 x 10(-4) cm(-1). The increased hyperfine coupling with (31)P in the presence of TF1 reflects the specific interaction between the central Mn(2+) and the ADP beta-phosphate, illustrating the role of the enzyme active site in positioning the phosphate chain of the substrate for efficient catalysis. Results with the ternary Mn.TF1.ATP and Mn.TF1.AMP-PNP complexes are interpreted in a similar way with two hyperfine couplings being resolved for each complex (|A((31)P(beta))| approximately 4.60 MHz and |A((31)P(gamma))| approximately 5.90 MHz with ATP, and |A((31)P(beta))| approximately 4.20 MHz and |A((31)P(gamma))| approximately 5.40 MHz with AMP-PNP). In these complexes, the increased hyperfine coupling with (31)P(gamma) compared with (31)P(beta) reflects the smaller Mn.P distance with the gamma-phosphate compared with the beta-phosphate as found in the crystal structure of the analogous enzyme from mitochondria [3.53 vs 3.70 A (Abrahams, J. P., Leslie, A. G. W., Lutter, R., and Walker, J. E. (1994) Nature 370, 621-628)] and the different binding modes of the two phosphate groups. The ESEEM and HYSCORE data of a complex formed with Mn(2+), ATP, and the isolated beta subunit show that the (31)P hyperfine coupling is close to that measured in the absence of the protein, indicating a poorly structured nucleotide site in the isolated beta subunit in the presence of ATP. The inhibition data obtained for TF1 incubated in the presence of Mg(2+), ADP, Al(NO(3))(3), and NaF indicate the formation of the inhibited complex with the transition state analogue namely Mg.TF1.ADP.AlF(x) with the equilibrium dissociation constant K(D) = 350 microM and rate constant k = 0.02 min(-1). The ESEEM and HYSCORE data obtained for an inhibited TF1 sample, Mn.TF1.ADP.AlF(x), confirm the formation of the transition state analogue with distinct spectroscopic footprints that can be assigned to Mn.(19)F and Mn.(27)Al hyperfine interactions. The (31)P(beta) hyperfine coupling that is measured in the inhibited complex with the transition state analogue (|A((31)P(beta))| approximately 5.10 MHz) is intermediate between those measured in the presence of ADP and ATP and suggests an increase in the bond between Mn and the P(beta) from ADP upon formation of the transition state.

Precision atomic spectroscopy for improved limits on variation of the fine structure constant and local position invariance.

PubMed

Fortier, T M; Ashby, N; Bergquist, J C; Delaney, M J; Diddams, S A; Heavner, T P; Hollberg, L; Itano, W M; Jefferts, S R; Kim, K; Levi, F; Lorini, L; Oskay, W H; Parker, T E; Shirley, J; Stalnaker, J E

2007-02-16

We report tests of local position invariance and the variation of fundamental constants from measurements of the frequency ratio of the 282-nm 199Hg+ optical clock transition to the ground state hyperfine splitting in 133Cs. Analysis of the frequency ratio of the two clocks, extending over 6 yr at NIST, is used to place a limit on its fractional variation of <5.8x10(-6) per change in normalized solar gravitational potential. The same frequency ratio is also used to obtain 20-fold improvement over previous limits on the fractional variation of the fine structure constant of |alpha/alpha|<1.3x10(-16) yr-1, assuming invariance of other fundamental constants. Comparisons of our results with those previously reported for the absolute optical frequency measurements in H and 171Yb+ vs other 133Cs standards yield a coupled constraint of -1.5x10(-15)

Stochastic hyperfine interactions modeling library

NASA Astrophysics Data System (ADS)

Zacate, Matthew O.; Evenson, William E.

2011-04-01

The stochastic hyperfine interactions modeling library (SHIML) provides a set of routines to assist in the development and application of stochastic models of hyperfine interactions. The library provides routines written in the C programming language that (1) read a text description of a model for fluctuating hyperfine fields, (2) set up the Blume matrix, upon which the evolution operator of the system depends, and (3) find the eigenvalues and eigenvectors of the Blume matrix so that theoretical spectra of experimental techniques that measure hyperfine interactions can be calculated. The optimized vector and matrix operations of the BLAS and LAPACK libraries are utilized; however, there was a need to develop supplementary code to find an orthonormal set of (left and right) eigenvectors of complex, non-Hermitian matrices. In addition, example code is provided to illustrate the use of SHIML to generate perturbed angular correlation spectra for the special case of polycrystalline samples when anisotropy terms of higher order than A can be neglected. Program summaryProgram title: SHIML Catalogue identifier: AEIF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL 3 No. of lines in distributed program, including test data, etc.: 8224 No. of bytes in distributed program, including test data, etc.: 312 348 Distribution format: tar.gz Programming language: C Computer: Any Operating system: LINUX, OS X RAM: Varies Classification: 7.4 External routines: TAPP [1], BLAS [2], a C-interface to BLAS [3], and LAPACK [4] Nature of problem: In condensed matter systems, hyperfine methods such as nuclear magnetic resonance (NMR), Mössbauer effect (ME), muon spin rotation (μSR), and perturbed angular correlation spectroscopy (PAC) measure electronic and magnetic structure within Angstroms of nuclear probes through the hyperfine interaction. When interactions fluctuate at rates comparable to the time scale of a hyperfine method, there is a loss in signal coherence, and spectra are damped. The degree of damping can be used to determine fluctuation rates, provided that theoretical expressions for spectra can be derived for relevant physical models of the fluctuations. SHIML provides routines to help researchers quickly develop code to incorporate stochastic models of fluctuating hyperfine interactions in calculations of hyperfine spectra. Solution method: Calculations are based on the method for modeling stochastic hyperfine interactions for PAC by Winkler and Gerdau [5]. The method is extended to include other hyperfine methods following the work of Dattagupta [6]. The code provides routines for reading model information from text files, allowing researchers to develop new models quickly without the need to modify computer code for each new model to be considered. Restrictions: In the present version of the code, only methods that measure the hyperfine interaction on one probe spin state, such as PAC, μSR, and NMR, are supported. Running time: Varies

Domain wall suppression in trapped mixtures of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Pepe, Francesco V.; Facchi, Paolo; Florio, Giuseppe; Pascazio, Saverio

2012-08-01

The ground-state energy of a binary mixture of Bose-Einstein condensates can be estimated for large atomic samples by making use of suitably regularized Thomas-Fermi density profiles. By exploiting a variational method on the trial densities the energy can be computed by explicitly taking into account the normalization condition. This yields analytical results and provides the basis for further improvement of the approximation. As a case study, we consider a binary mixture of 87Rb atoms in two different hyperfine states in a double-well potential and discuss the energy crossing between density profiles with different numbers of domain walls, as the number of particles and the interspecies interaction vary.

Carrier-Envelope Phase Effect on Atomic Excitation by Few-Cycle rf Pulses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li Hebin; Welch, George R.; Sautenkov, Vladimir A.

2010-03-12

We present an experimental and theoretical study of the carrier-envelope phase effects on population transfer between two bound atomic states interacting with intense ultrashort pulses. Radio frequency pulses are used to transfer population among the ground state hyperfine levels in rubidium atoms. These pulses are only a few cycles in duration and have Rabi frequencies of the order of the carrier frequency. The phase difference between the carrier and the envelope of the pulses has a significant effect on the excitation of atomic coherence and population transfer. We provide a theoretical description of this phenomenon using density matrix equations. Wemore » discuss the implications and possible applications of our results.« less

Comparative analysis of the heme iron electronic structure and stereochemistry in tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a using Mössbauer spectroscopy with a high velocity resolution

NASA Astrophysics Data System (ADS)

Alenkina, I. V.; Kumar, A.; Berkovsky, A. L.; Oshtrakh, M. I.

2018-02-01

A comparative study of tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a in the oxy- and deoxy-forms was carried out using 57Fe Mössbauer spectroscopy with a high velocity resolution in order to analyze the heme iron electronic structure and stereochemistry in relation to the Mössbauer hyperfine parameters. The Mössbauer spectra of tetrameric rabbit hemoglobin in both forms were fitted using two quadrupole doublets related to the 57Fe in ɑ- and β-subunits. In contrast, the Mössbauer spectra of monomeric soybean leghemoglobin a were fitted using: (i) two quadrupole doublets for the oxy-form related to two conformational states of the distal His E7 imidazole ring and different hydrogen bonding of oxygen molecule in the oxy-form and (ii) using three quadrupole doublets for deoxy-form related to three conformational states of the proximal His F8 imidazole ring. Small variations of Mössbauer hyperfine parameters related to small differences in the heme iron electronic structure and stereochemistry in tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a are discussed.

Magnetic interactions in NiO at ultrahigh pressure

DOE PAGES

Potapkin, Vasily; Dubrovinsky, Leonid; Sergueev, I.; ...

2016-05-24

Here, magnetic properties of NiO have been studied in the multimegabar pressure range by nuclear forward scattering of synchrotron radiation using the 67.4 keV M ssbauer transition of 61Ni. The observed magnetic hyperfine splitting confirms the antiferromagnetic state of NiO up to 280 GPa, the highest pressure where magnetism has been observed so far, in any material. Remarkably, the hyperfine field increases from 8.47 T at ambient pressure to ~24 T at the highest pressure, ruling out the possibility of a magnetic collapse. A joint x-ray diffraction and extended x-ray-absorption fine structure investigation reveals that NiO remains in a distortedmore » sodium chloride structure in the entire studied pressure range. Ab initio calculations support the experimental observations, and further indicate a complete absence of Mott transition in NiO up to at least 280 GPa.« less

Rotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations.

PubMed

Puzzarini, Cristina; Cazzoli, Gabriele; López, Juan Carlos; Alonso, José Luis; Baldacci, Agostino; Baldan, Alessandro; Stopkowicz, Stella; Cheng, Lan; Gauss, Jürgen

2012-07-14

Supported by accurate quantum-chemical calculations, the rotational spectra of the mono- and bi-deuterated species of fluoroiodomethane, CHDFI and CD(2)FI, as well as of the (13)C-containing species, (13)CH(2)FI, were recorded for the first time. Three different spectrometers were employed, a Fourier-transform microwave spectrometer, a millimeter/submillimter-wave spectrometer, and a THz spectrometer, thus allowing to record a huge portion of the rotational spectrum, from 5 GHz up to 1.05 THz, and to accurately determine the ground-state rotational and centrifugal-distortion constants. Sub-Doppler measurements allowed to resolve the hyperfine structure of the rotational spectrum and to determine the complete iodine quadrupole-coupling tensor as well as the diagonal elements of the iodine spin-rotation tensor. The present investigation of rare isotopic species of CH(2)FI together with the results previously obtained for the main isotopologue [C. Puzzarini, G. Cazzoli, J. C. López, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss, J. Chem. Phys. 134, 174312 (2011); G. Cazzoli, A. Baldacci, A. Baldan, and C. Puzzarini, Mol. Phys. 109, 2245 (2011)] enabled us to derive a semi-experimental equilibrium structure for fluoroiodomethane by means of a least-squares fit procedure using the available experimental ground-state rotational constants together with computed vibrational corrections. Problems related to the missing isotopic substitution of fluorine and iodine were overcome thanks to the availability of an accurate theoretical equilibrium geometry (computed at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations).

Evolution of nuclear structure in neutron-rich odd-Zn isotopes and isomers

NASA Astrophysics Data System (ADS)

Wraith, C.; Yang, X. F.; Xie, L.; Babcock, C.; Bieroń, J.; Billowes, J.; Bissell, M. L.; Blaum, K.; Cheal, B.; Filippin, L.; Garcia Ruiz, R. F.; Gins, W.; Grob, L. K.; Gaigalas, G.; Godefroid, M.; Gorges, C.; Heylen, H.; Honma, M.; Jönsson, P.; Kaufmann, S.; Kowalska, M.; Krämer, J.; Malbrunot-Ettenauer, S.; Neugart, R.; Neyens, G.; Nörtershäuser, W.; Nowacki, F.; Otsuka, T.; Papuga, J.; Sánchez, R.; Tsunoda, Y.; Yordanov, D. T.

2017-08-01

Collinear laser spectroscopy was performed on Zn (Z = 30) isotopes at ISOLDE, CERN. The study of hyperfine spectra of nuclei across the Zn isotopic chain, N = 33- 49, allowed the measurement of nuclear spins for the ground and isomeric states in odd-A neutron-rich nuclei up to N = 50. Exactly one long-lived (>10 ms) isomeric state has been established in each 69-79Zn isotope. The nuclear magnetic dipole moments and spectroscopic quadrupole moments are well reproduced by large-scale shell-model calculations in the f5pg9 and fpg9d5 model spaces, thus establishing the dominant term in their wave function. The magnetic moment of the intruder Iπ = 1 /2+ isomer in 79Zn is reproduced only if the νs1/2 orbital is added to the valence space, as realized in the recently developed PFSDG-U interaction. The spin and moments of the low-lying isomeric state in 73Zn suggest a strong onset of deformation at N = 43, while the progression towards 79Zn points to the stability of the Z = 28 and N = 50 shell gaps, supporting the magicity of 78Ni.

Electronic structure and magnetic properties of dilute U impurities in metals

NASA Astrophysics Data System (ADS)

Mohanta, S. K.; Cottenier, S.; Mishra, S. N.

2016-05-01

The electronic structure and magnetic moment of dilute U impurity in metallic hosts have been calculated from first principles. The calculations have been performed within local density approximation of the density functional theory using Augmented plane wave+local orbital (APW+lo) technique, taking account of spin-orbit coupling and Coulomb correlation through LDA+U approach. We present here our results for the local density of states, magnetic moment and hyperfine field calculated for an isolated U impurity embedded in hosts with sp-, d- and f-type conduction electrons. The results of our systematic study provide a comprehensive insight on the pressure dependence of 5f local magnetism in metallic systems. The unpolarized local density of states (LDOS), analyzed within the frame work of Stoner model suggest the occurrence of local moment for U in sp-elements, noble metals and f-block hosts like La, Ce, Lu and Th. In contrast, U is predicted to be nonmagnetic in most transition metal hosts except in Sc, Ti, Y, Zr, and Hf consistent with the results obtained from spin polarized calculation. The spin and orbital magnetic moments of U computed within the frame of LDA+U formalism show a scaling behavior with lattice compression. We have also computed the spin and orbital hyperfine fields and a detail analysis has been carried out. The host dependent trends for the magnetic moment, hyperfine field and 5f occupation reflect pressure induced change of electronic structure with U valency changing from 3+ to 4+ under lattice compression. In addition, we have made a detailed analysis of the impurity induced host spin polarization suggesting qualitatively different roles of f-band electrons on moment stability. The results presented in this work would be helpful towards understanding magnetism and spin fluctuation in U based alloys.

Internal Spin Control, Squeezing and Decoherence in Ensembles of Alkali Atomic Spins

NASA Astrophysics Data System (ADS)

Norris, Leigh Morgan

Large atomic ensembles interacting with light are one of the most promising platforms for quantum information processing. In the past decade, novel applications for these systems have emerged in quantum communication, quantum computing, and metrology. Essential to all of these applications is the controllability of the atomic ensemble, which is facilitated by a strong coupling between the atoms and light. Non-classical spin squeezed states are a crucial step in attaining greater ensemble control. The degree of entanglement present in these states, furthermore, serves as a benchmark for the strength of the atom-light interaction. Outside the broader context of quantum information processing with atomic ensembles, spin squeezed states have applications in metrology, where their quantum correlations can be harnessed to improve the precision of magnetometers and atomic clocks. This dissertation focuses upon the production of spin squeezed states in large ensembles of cold trapped alkali atoms interacting with optical fields. While most treatments of spin squeezing consider only the case in which the ensemble is composed of two level systems or qubits, we utilize the entire ground manifold of an alkali atom with hyperfine spin f greater than or equal to 1/2, a qudit. Spin squeezing requires non-classical correlations between the constituent atomic spins, which are generated through the atoms' collective coupling to the light. Either through measurement or multiple interactions with the atoms, the light mediates an entangling interaction that produces quantum correlations. Because the spin squeezing treated in this dissertation ultimately originates from the coupling between the light and atoms, conventional approaches of improving this squeezing have focused on increasing the optical density of the ensemble. The greater number of internal degrees of freedom and the controllability of the spin-f ground hyperfine manifold enable novel methods of enhancing squeezing. In particular, we find that state preparation using control of the internal hyperfine spin increases the entangling power of squeezing protocols when f>1/2. Post-processing of the ensemble using additional internal spin control converts this entanglement into metrologically useful spin squeezing. By employing a variation of the Holstein-Primakoff approximation, in which the collective spin observables of the atomic ensemble are treated as quadratures of a bosonic mode, we model entanglement generation, spin squeezing and the effects of internal spin control. The Holstein-Primakoff formalism also enables us to take into account the decoherence of the ensemble due to optical pumping. While most works ignore or treat optical pumping phenomenologically, we employ a master equation derived from first principles. Our analysis shows that state preparation and the hyperfine spin size have a substantial impact upon both the generation of spin squeezing and the decoherence of the ensemble. Through a numerical search, we determine state preparations that enhance squeezing protocols while remaining robust to optical pumping. Finally, most work on spin squeezing in atomic ensembles has treated the light as a plane wave that couples identically to all atoms. In the final part of this dissertation, we go beyond the customary plane wave approximation on the light and employ focused paraxial beams, which are more efficiently mode matched to the radiation pattern of the atomic ensemble. The mathematical formalism and the internal spin control techniques that we applied in the plane wave case are generalized to accommodate the non-homogeneous paraxial probe. We find the optimal geometries of the atomic ensemble and the probe for mode matching and generation of spin squeezing.

Internal Spin Control, Squeezing and Decoherence in Ensembles of Alkali Atomic Spins

NASA Astrophysics Data System (ADS)

Norris, Leigh Morgan

Large atomic ensembles interacting with light are one of the most promising platforms for quantum information processing. In the past decade, novel applications for these systems have emerged in quantum communication, quantum computing, and metrology. Essential to all of these applications is the controllability of the atomic ensemble, which is facilitated by a strong coupling between the atoms and light. Non-classical spin squeezed states are a crucial step in attaining greater ensemble control. The degree of entanglement present in these states, furthermore, serves as a benchmark for the strength of the atom-light interaction. Outside the broader context of quantum information processing with atomic ensembles, spin squeezed states have applications in metrology, where their quantum correlations can be harnessed to improve the precision of magnetometers and atomic clocks. This dissertation focuses upon the production of spin squeezed states in large ensembles of cold trapped alkali atoms interacting with optical fields. While most treatments of spin squeezing consider only the case in which the ensemble is composed of two level systems or qubits, we utilize the entire ground manifold of an alkali atom with hyperfine spin f greater or equal to 1/2, a qudit. Spin squeezing requires non-classical correlations between the constituent atomic spins, which are generated through the atoms' collective coupling to the light. Either through measurement or multiple interactions with the atoms, the light mediates an entangling interaction that produces quantum correlations. Because the spin squeezing treated in this dissertation ultimately originates from the coupling between the light and atoms, conventional approaches of improving this squeezing have focused on increasing the optical density of the ensemble. The greater number of internal degrees of freedom and the controllability of the spin-f ground hyperfine manifold enable novel methods of enhancing squeezing. In particular, we find that state preparation using control of the internal hyperfine spin increases the entangling power of squeezing protocols when f >1/2. Post-processing of the ensemble using additional internal spin control converts this entanglement into metrologically useful spin squeezing. By employing a variation of the Holstein-Primakoff approximation, in which the collective spin observables of the atomic ensemble are treated as quadratures of a bosonic mode, we model entanglement generation, spin squeezing and the effects of internal spin control. The Holstein-Primakoff formalism also enables us to take into account the decoherence of the ensemble due to optical pumping. While most works ignore or treat optical pumping phenomenologically, we employ a master equation derived from first principles. Our analysis shows that state preparation and the hyperfine spin size have a substantial impact upon both the generation of spin squeezing and the decoherence of the ensemble. Through a numerical search, we determine state preparations that enhance squeezing protocols while remaining robust to optical pumping. Finally, most work on spin squeezing in atomic ensembles has treated the light as a plane wave that couples identically to all atoms. In the final part of this dissertation, we go beyond the customary plane wave approximation on the light and employ focused paraxial beams, which are more efficiently mode matched to the radiation pattern of the atomic ensemble. The mathematical formalism and the internal spin control techniques that we applied in the plane wave case are generalized to accommodate the non-homogeneous paraxial probe. We find the optimal geometries of the atomic ensemble and the probe for mode matching and generation of spin squeezing.

Atomic clouds as spectrally selective and tunable delay lines for single photons from quantum dots

NASA Astrophysics Data System (ADS)

Wildmann, Johannes S.; Trotta, Rinaldo; Martín-Sánchez, Javier; Zallo, Eugenio; O'Steen, Mark; Schmidt, Oliver G.; Rastelli, Armando

2015-12-01

We demonstrate a compact, spectrally selective, and tunable delay line for single photons emitted by quantum dots. This is achieved by fine-tuning the wavelength of the optical transitions of such "artificial atoms" into a spectral window in which a cloud of natural atoms behaves as a slow-light medium. By employing the ground-state fine-structure-split exciton confined in an InGaAs/GaAs quantum dot as a source of single photons at different frequencies and the hyperfine-structure-split D1 transition of Cs-vapors as a tunable delay medium, we achieve a differential delay of up 2.4 ns on a 7.5-cm-long path for photons that are only 60 μ eV (14.5 GHz) apart. To quantitatively explain the experimental data, we develop a theoretical model that accounts for both the inhomogeneous broadening of the quantum-dot emission lines and the Doppler broadening of the atomic lines. The concept we proposed here may be used to implement time-reordering operations aimed at erasing the "which-path" information that deteriorates entangled-photon emission from excitons with finite fine-structure splitting.

A Robust and Fast Method to Compute Shallow States without Adjustable Parameters: Simulations for a Silicon-Based Qubit

NASA Astrophysics Data System (ADS)

Debernardi, Alberto; Fanciulli, Marco

Within the framework of the envelope function approximation we have computed - without adjustable parameters and with a reduced computational effort due to analytical expression of relevant Hamiltonian terms - the energy levels of the shallow P impurity in silicon and the hyperfine and superhyperfine splitting of the ground state. We have studied the dependence of these quantities on the applied external electric field along the [001] direction. Our results reproduce correctly the experimental splitting of the impurity ground states detected at zero electric field and provide reliable predictions for values of the field where experimental data are lacking. Further, we have studied the effect of confinement of a shallow state of a P atom at the center of a spherical Si-nanocrystal embedded in a SiO2 matrix. In our simulations the valley-orbit interaction of a realistically screened Coulomb potential and of the core potential are included exactly, within the numerical accuracy due to the use of a finite basis set, while band-anisotropy effects are taken into account within the effective-mass approximation.

Ab initio theory of point defects in oxide materials: structure, properties, chemical reactivity

NASA Astrophysics Data System (ADS)

Pacchioni, Gianfranco

2000-05-01

Point defects play a fundamental role in determining the physical and chemical properties of inorganic materials. This holds not only for the bulk properties but also for the surface of oxides where several kinds of point defects exist and exhibit a rich and complex chemistry. A particularly important defect in oxides is the oxygen vacancy. Depending on the electronic structure of the material the nature of oxygen vacancies changes dramatically. In this article we provide a rationalization of the very different electronic structure of neutral and charged oxygen vacancies in SiO 2 and MgO, two oxide materials with completely different electronic structure (from very ionic, MgO, to largely covalent, SiO 2). We used methods of ab initio quantum chemistry, from density functional theory (DFT) to configuration interaction (CI), to determine the ground and excited state properties of these defects. The theoretical results are combined with recent spectroscopic measurements. A series of observable properties has been determined in this way: defect formation energies, hyperfine interactions in electron paramagnetic resonance (EPR) spectra of paramagnetic centers, optical spectra, surface chemical reactivity. The interplay between experimental and theoretical information allows one to unambiguously identify the structure of oxygen vacancies in these binary oxides and on their surfaces.

Hyperfine structure of 2Σ molecules containing alkaline-earth-metal atoms

NASA Astrophysics Data System (ADS)

Aldegunde, Jesus; Hutson, Jeremy M.

2018-04-01

Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF, and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth-metal and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.

EPR spectra of Cu(2+) in KH(2)PO(4) single crystals.

PubMed

Biyik, Recep; Tapramaz, Recep

2008-01-01

Cu(2+) doped single crystals of KH(2)PO(4) were investigated using EPR technique at room temperature. The spectra of the complex contains large number of overlapping lines. Five sites are resolved and four of them are compatible with the tetragonal symmetry, and the fifth one belongs to an interstitial site. The results are discussed and compared with previous studies. Detailed investigation of the EPR spectra indicate that Cu(2+) substitute with K(+) ions. The principal values of the g and hyperfine tensors and the ground state wave function of Cu(2+) ions are obtained.

Matterwave interferometric velocimetry of cold Rb atoms

NASA Astrophysics Data System (ADS)

Carey, Max; Belal, Mohammad; Himsworth, Matthew; Bateman, James; Freegarde, Tim

2018-03-01

We consider the matterwave interferometric measurement of atomic velocities, which forms a building block for all matterwave inertial measurements. A theoretical analysis, addressing both the laboratory and atomic frames and accounting for residual Doppler sensitivity in the beamsplitter and recombiner pulses, is followed by an experimental demonstration, with measurements of the velocity distribution within a 20 ?K cloud of rubidium atoms. Our experiments use Raman transitions between the long-lived ground hyperfine states, and allow quadrature measurements that yield the full complex interferometer signal and hence discriminate between positive and negative velocities. The technique is most suitable for measurement of colder samples.

Matterwave interferometric velocimetry of cold Rb atoms

NASA Astrophysics Data System (ADS)

Carey, Max; Belal, Mohammad; Himsworth, Matthew; Bateman, James; Freegarde, Tim

2018-02-01

We consider the matterwave interferometric measurement of atomic velocities, which forms a building block for all matterwave inertial measurements. A theoretical analysis, addressing both the laboratory and atomic frames and accounting for residual Doppler sensitivity in the beamsplitter and recombiner pulses, is followed by an experimental demonstration, with measurements of the velocity distribution within a 20 $\\mu$K cloud of rubidium atoms. Our experiments use Raman transitions between the long-lived ground hyperfine states, and allow quadrature measurements that yield the full complex interferometer signal and hence discriminate between positive and negative velocities. The technique is most suitable for measurement of colder samples.

Demonstration of the Jaynes-Cummings ladder with Rydberg-dressed atoms

DOE PAGES

Lee, Jongmin; Martin, Michael J.; Jau, Yuan-Yu; ...

2017-04-06

Here, we observe the nonlinearity of the Jaynes-Cummings (JC) ladder in the Autler-Townes spectroscopy of the hyperfine ground states for a Rydberg-dressed two-atom system. The role of the two-level system in the JC model is played by the presence or absence of a collective Rydberg excitation, and the bosonic mode manifests as the number n of single-atom spin flips, symmetrically distributed between the atoms. We also measure the normal-mode splitting and √ n nonlinearity as a function of detuning and Rabi frequency, thereby experimentally establishing the isomorphism with the JC model.

Transient response of nonlinear magneto-optic rotation in a paraffin-coated Rb vapor cell

DOE Office of Scientific and Technical Information (OSTI.GOV)

Momeen, M. Ummal; Rangarajan, G.; Natarajan, Vasant

2010-01-15

We study resonant nonlinear magneto-optic rotation (NMOR) in a paraffin-coated Rb vapor cell as the magnetic field is swept. At low sweep rates, the nonlinear rotation appears as a narrow resonance signal with a linewidth of about '300 muG' (2pix420 Hz). At high sweep rates, the signal shows transient response with an oscillatory decay. The decay time constant is of order 100 ms. The behavior is different for transitions starting from the lower or the upper hyperfine level of the ground state because of optical pumping effects.

Ab initio calculations of torsionally mediated hyperfine splittings in E states of acetaldehyde

NASA Astrophysics Data System (ADS)

Xu, Li-Hong; Reid, E. M.; Guislain, B.; Hougen, J. T.; Alekseev, E. A.; Krapivin, I.

2017-12-01

Quantum chemistry packages can be used to predict with reasonable accuracy spin-rotation hyperfine interaction constants for methanol, which contains one methyl-top internal rotor. In this work we use one of these packages to calculate components of the spin-rotation interaction tensor for acetaldehyde. We then use torsion-rotation wavefunctions obtained from a fit to the acetaldehyde torsion-rotation spectrum to calculate the expected magnitude of hyperfine splittings analogous to those observed at relatively high J values in the E symmetry states of methanol. We find that theory does indeed predict doublet splittings at moderate J values in the acetaldehyde torsion-rotation spectrum, which closely resemble those seen in methanol, but that the factor of three decrease in hyperfine spin-rotation constants compared to methanol puts the largest of the acetaldehyde splittings a factor of two below presently available Lamb-dip resolution.

Revised energy levels of singly ionized lanthanum

NASA Astrophysics Data System (ADS)

Güzelçimen, Feyza; Tonka, Mehdi; Uddin, Zaheer; Bhatti, Naveed Anjum; Windholz, Laurentius; Kröger, Sophie; Başar, Gönül

2018-05-01

Based on the experimental wavenumbers of 344 spectral lines from calibrated Fourier transform (FT) spectra as well as wavenumbers of 81 lines from the wavelength tables from literature, the energy of 115 fine structure levels of singly ionized lanthanum has been revised by weighted global fits. The classifications of the lines are provided by numerous previous investigations of lanthanum by different spectroscopic methods and authors. For the high accurate determination of the center of gravity wavenumbers from the experimental spectrum, the hyperfine constants of the involved levels have been taken into account, if possible. For the 94 levels with known hyperfine constants the accuracy of energy values is better than 0.01 cm-1. For 34 levels the magnetic dipole hyperfine constants A have been determined from FT spectra as part of this work. For four of these 34 levels even electric quadrupole hyperfine constants B could be estimated. For levels, which have experimentally unknown hyperfine constants and which are connected only by lines not found in the FT spectra but taken from literature, the uncertainties of energy values are about a factor of 10 higher. A list of all revised level energies together with a compilation of hyperfine structure data is given as well as a list of all lines used.

Hyperfine field and electronic structure of magnetite below the Verwey transition

NASA Astrophysics Data System (ADS)

Řezníček, R.; Chlan, V.; Štěpánková, H.; Novák, P.

2015-03-01

Magnetite represents a prototype compound with a mixed valence of iron cations. Its structure and electron ordering below the Verwey transition have been studied for decades. A recently published precise crystallographic structure [Senn et al., Nature (London) 481, 173 (2012), 10.1038/nature10704] accompanied by a suggestion of a "trimeron" model has given a new impulse to magnetite research. Here we investigate hyperfine field anisotropy in the C c phase of magnetite by quantitative reanalysis of published measurements of the dependences of the 57Fe nuclear magnetic resonance frequencies on the external magnetic field direction. Further, ab initio density-functional-theory-based calculations of hyperfine field depending on the magnetization direction using the recently reported crystal structure are carried out, and analogous hyperfine anisotropy data linked to particular crystallographic sites are determined. These two sets of data are compared, and mutually matching groups of the iron B sites in the 8:5:3 ratio are found. Moreover, information on electronic structure is obtained from the ab initio calculations. Our results are compared with the trimeron model and with an alternative analysis [Patterson, Phys. Rev. B 90, 075134 (2014), 10.1103/PhysRevB.90.075134] as well.

Characterization of isolated 1-aza-adamantan-4-one (C9H13NO) from microwave, millimeter-wave and infrared spectroscopy supported by electronic structure calculations

NASA Astrophysics Data System (ADS)

Pirali, O.; Goubet, M.; Boudon, V.; D'Accolti, L.; Fusco, C.; Annese, C.

2017-08-01

We have synthesized 1-aza-adamantan-4-one (C9H13NO) starting from commercial 1,4-cyclohexanedionemonoethylene acetal and tosylmethylisocianide, following a procedure already described in the literature. The high degree of sample purity was demonstrated by gas chromatography and mass spectrometric measurements and its structure evidenced by 1H and 13C NMR spectroscopy. Among numerous interests in physical chemistry, this target molecule is of high relevance for mechanistic evaluation and the synthesis of novel pharmaceutical compounds. We present a thorough spectroscopic study of this molecule by gas phase vibrational and rotational spectroscopy. Accurate vibrational frequencies have been determined from infrared and far-infrared spectra. The pure rotational spectrum of the molecule has been recorded both by cavity-based Fourier transform microwave spectroscopy in the 2-20 GHz region by supersonically expanding the vapor pressure of the warm sample and by room-temperature absorption spectroscopy in the 140-220 GHz range. Accurate sets of rotational and centrifugal distortion parameters of 1-aza-adamantan-4-one in its ground state and in five vibrationally excited states have been derived from these measurements and compared to accurate quantum chemical calculations. The hyperfine parameters have been discussed in terms of molecular structure around the nitrogen quadrupole nucleus.

Materials for optical memory: Resolved hyperfine structure in KY3F10:Ho3+

NASA Astrophysics Data System (ADS)

Popova, M. N.

2013-08-01

Basic principles of creating a quantum optical memory (QOM) and requirements for relevant materials, in particular, for crystals doped with rare-earth ions, are briefly reviewed. A combined approach to studying the hyperfine structure, which is essential for QOM applications, is presented on the example of KY3F10:Ho3+.

29Si-NMR study of magnetic anisotropy and hyperfine interactions in the uranium-bsed ferromagnet UNiSi2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sakai, Hironori; Baek, Seung H; Bauer, Eric D

2009-01-01

UNiSi{sub 2} orders ferromagnetically below T{sub Curie} = 95 K. This material crystallizes in the orthorhombic CeNiSi{sub 2}-type structure. The uranium atoms form double-layers, which are stacked along the crystallographic b axis (the longest axis). From magnetization measurement the easy (hard) magnetization axis is found to be the c axis (b axis). {sup 29}Si-NMR measurements have been performed in the paramagnetic state. In UNiSi{sub 2}, two crystallographic Si sites exist with orthorhombic local symmetry. The Knight shifts on each Si site have been estimated from the spectra of random and oriented powders. The transferred hyperfine couplings have been also derived.more » It is found that the transferred hyperfine coupling constants on each Si site are nearly isotropic, and that their Knight shift anisotropy comes from that of the bulk susceptibility. The nuclear-spin lattice relaxation rate 1/T{sub 1} shows temperature-independent behavior, which indicates the existence of localized 5f electron.« less

Experimental studies of the NaK 1 3Δ state

NASA Astrophysics Data System (ADS)

Huennekens, J.; Prodan, I.; Marks, A.; Sibbach, L.; Galle, E.; Morgus, T.; Li, Li

2000-11-01

The NaK 1 3Δ state has been studied by the perturbation-facilitated optical-optical double resonance technique. Mixed singlet-triplet levels, A(2)1Σ+(vA,J)˜b(1)3Π(vb,J), were pumped from thermally populated rovibrational levels of the ground state, X(1)1Σ+(vX,J±1), using a single-mode cw dye laser. A single-mode cw Ti:Sapphire laser was then used to further excite the NaK molecules to various 1 3Δ(vΔ,NΔ,JΔ) rovibrational levels which were detected by observing collision-induced 3Λ→a(1)3Σ+ fluorescence in the green part of the spectrum. The measured energies of the 1 3Δ(vΔ,NΔ) levels were fit to a Dunham expansion, and the Dunham coefficients were used to construct the RKR potential curve. Absolute numbering of the 1 3Δ state vibrational levels was established by a comparison of experimental and calculated 1 3Δ(vΔ,NΔ,JΔ)←b(1)3Π(vb,Jb) absorption line strengths. A deperturbation program was used to determine the vibration-dependent 1 3Δ state spin-orbit interaction parameter. Hyperfine structure of the 1 3Δ state was studied, and the Fermi-contact interaction term for this state was determined to be ˜0.0111 cm-1.

Hyperfine Fields in Nanocrystalline Fe0.48Al0.52

NASA Astrophysics Data System (ADS)

Szymański, K.; Satuła, D.; Dobrzyński, L.; Voronina, E.; Yelsukov, E. P.

2004-12-01

Mössbauer measurements with circularly polarized radiation were performed on a nanocrystalline, disordered Fe48Al52 alloy. The analysis of the data for various polarization states resulted in the characterization of the hyperfine magnetic field distribution and the dependence of the average z-component of hyperfine field on the chemical environment. An increasing number of Al in the first coordination shell causes not only a decrease of magnetic moments but also introduces noncollinearity.

HYPERFINE-DEPENDENT gf-VALUES OF Mn I LINES IN THE 1.49-1.80 μm H BAND

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andersson, M.; Hutton, R.; Zou, Y.

2015-01-01

The three Mn I lines at 17325, 17339, and 17349 Å are among the 25 strongest lines (log (gf) > 0.5) in the H band. They are all heavily broadened due to hyperfine structure, and the profiles of these lines have so far not been understood. Earlier studies of these lines even suggested that they were blended. In this work, the profiles of these three infrared (IR) lines have been studied theoretically and compared to experimental spectra to assist in the complete understanding of the solar spectrum in the IR. It is shown that the structure of these lines cannot be describedmore » in the conventional way using the diagonal A and B hyperfine interaction constants. The off-diagonal hyperfine interaction not only has a large impact on the energies of the hyperfine levels, but also introduces a large intensity redistribution among the hyperfine lines, changing the line profiles dramatically. By performing large-scale calculations of the diagonal and off-diagonal hyperfine interaction and the gf-values between the upper and lower hyperfine levels and using a semi-empirical fitting procedure, we achieved agreement between our synthetic and experimental spectra. Furthermore, we compare our results with observations of stellar spectra. The spectra of the Sun and the K1.5 III red giant star Arcturus were modeled in the relevant region, 1.73-1.74 μm, using our theoretically predicted gf-values and energies for each individual hyperfine line. Satisfactory fits were obtained and clear improvements were found using our new data compared with the old available Mn I data. A complete list of energies and gf-values for all the 3d {sup 5}4s({sup 7} S)4d e{sup 6}D - 3d {sup 5}4s({sup 7} S)4f w{sup 6}F hyperfine lines are available as supporting material, whereas only the stronger lines are presented and discussed in detail in this paper.« less

F-state quenching with CH{sub 4} for buffer-gas cooled {sup 171}Y b{sup +} frequency standard

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jau, Y.-Y., E-mail: yjau@sandia.gov; Hunker, J. D.; Schwindt, P. D. D.

2015-11-15

We report that methane, CH{sub 4}, can be used as an efficient F-state quenching gas for trapped ytterbium ions. The quenching rate coefficient is measured to be (2.8 ± 0.3) × 10{sup 6} s{sup −1} Torr{sup −1}. For applications that use microwave hyperfine transitions of the ground-state {sup 171}Y b ions, the CH{sub 4} induced frequency shift coefficient and the decoherence rate coefficient are measured as δν/ν = (−3.6 ± 0.1) × 10{sup −6} Torr{sup −1} and 1/T{sub 2} = (1.5 ± 0.2) × 10{sup 5} s{sup −1} Torr{sup −1}. In our buffer-gas cooled {sup 171}Y b{sup +} microwave clockmore » system, we find that only ≤10{sup −8} Torr of CH{sub 4} is required under normal operating conditions to efficiently clear the F-state and maintain ≥85% of trapped ions in the ground state with insignificant pressure shift and collisional decoherence of the clock resonance.« less

Rotationally inelastic collisions of H2+ ions with He buffer gas: Computing cross sections and rates

NASA Astrophysics Data System (ADS)

Hernández Vera, Mario; Gianturco, F. A.; Wester, R.; da Silva, H.; Dulieu, O.; Schiller, S.

2017-03-01

We present quantum calculations for the inelastic collisions between H2+ molecules, in rotationally excited internal states, and He atoms. This work is motivated by the possibility of experiments in which the molecular ions are stored and translationally cooled in an ion trap and a He buffer gas is added for deactivation of the internal rotational population, in particular at low (cryogenic) translational temperatures. We carry out an accurate representation of the forces at play from an ab initio description of the relevant potential energy surface, with the molecular ion in its ground vibrational state, and obtain the cross sections for state-changing rotationally inelastic collisions by solving the coupled channel quantum scattering equations. The presence of hyperfine and fine structure effects in both ortho- and para-H2+ molecules is investigated and compared to the results where such a contribution is disregarded. An analysis of possible propensity rules that may predict the relative probabilities of inelastic events involving rotational state-changing is also carried out, together with the corresponding elastic cross sections from several initial rotational states. Temperature-dependent rotationally inelastic rates are then computed and discussed in terms of relative state-changing collisional efficiency under trap conditions. The results provide the essential input data for modeling different aspects of the experimental setups which can finally produce internally cold molecular ions interacting with a buffer gas.

Two-photon exchange correction to the hyperfine splitting in muonic hydrogen

NASA Astrophysics Data System (ADS)

Tomalak, Oleksandr

2017-12-01

We reevaluate the Zemach, recoil and polarizability corrections to the hyperfine splitting in muonic hydrogen expressing them through the low-energy proton structure constants and obtain the precise values of the Zemach radius and two-photon exchange (TPE) contribution. The uncertainty of TPE correction to S energy levels in muonic hydrogen of 105 ppm exceeds the ppm accuracy level of the forthcoming 1S hyperfine splitting measurements at PSI, J-PARC and RIKEN-RAL.

Sensitive sub-Doppler nonlinear spectroscopy for hyperfine-structure analysis using simple atomizers

NASA Astrophysics Data System (ADS)

Mickadeit, Fritz K.; Kemp, Helen; Schafer, Julia; Tong, William M.

1998-05-01

Laser wave-mixing spectroscopy is presented as a sub-Doppler method that offers not only high spectral resolution, but also excellent detection sensitivity. It offers spectral resolution suitable for hyperfine structure analysis and isotope ratio measurements. In a non-planar backward- scattering four-wave mixing optical configuration, two of the three input beams counter propagate and the Doppler broadening is minimized, and hence, spectral resolution is enhanced. Since the signal is a coherent beam, optical collection is efficient and signal detection is convenient. This simple multi-photon nonlinear laser method offers un usually sensitive detection limits that are suitable for trace-concentration isotope analysis using a few different types of simple analytical atomizers. Reliable measurement of hyperfine structures allows effective determination of isotope ratios for chemical analysis.

Anomalous behavior of the magnetic hyperfine field at 140Ce impurities at La sites in LaMnSi2

NASA Astrophysics Data System (ADS)

Domienikan, C.; Bosch-Santos, B.; Cabrera-Pasca, G. A.; Saxena, R. N.; Carbonari, A. W.

2018-05-01

Magnetic hyperfine field has been measured in the orthorhombic intermetallic compound LaMnSi2 with perturbed angular correlation (PAC) spectroscopy using radioactive 140La(140Ce) nuclear probes. Magnetization measurements were also carried out in this compound with MPSM-SQUID magnetometer. Samples of LaMnSi2 compound were prepared by arc melting the component metals with high purity under argon atmosphere followed by annealing at 1000°C for 60 h under helium atmosphere and quenching in water. X-ray analysis confirmed the samples to be in a single phase with correct crystal structure expected for LaMnSi2 compound. The radioactive 140La (T1/2 = 40 h) nuclei were produced by direct irradiation of the sample with neutrons in the IEA-R1 nuclear research reactor at IPEN with a flux of ˜ 1013 n cm-2s-1 for about 3 - 4 min. The PAC measurements were carried out with a six BaF2 detector spectrometer at several temperatures between 10 K and 400 K. Temperature dependence of the hyperfine field, Bhf was found to be anomalous. A modified two-state model explained this anomalous behavior where the effective magnetic hyperfine field at 140Ce is believed to have two contributions, one from the unstable localized spins at Ce impurities and another from the magnetic Mn atoms of the host. The competition of these two contributions explains the anomalous behavior observed for the temperature dependence of the magnetic hyperfine field at 140Ce. The ferromagnetic transition temperature (TC) of LaMnSi2 was determined to be 400(1) K confirming the magnetic measurements.

Hyperfine excitation of linear molecules by para- and ortho-H{sub 2}: Application to the HCl–H{sub 2} system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lanza, Mathieu; Lique, François, E-mail: francois.lique@univ-lehavre.fr

The determination of hyperfine structure resolved excitation cross sections and rate coefficients due to H{sub 2} collisions is required to interpret astronomical spectra. In this paper, we present several theoretical approaches to compute these data. An almost exact recoupling approach and approximate sudden methods are presented. We apply these different approaches to the HCl–H{sub 2} collisional system in order to evaluate their respective accuracy. HCl–H{sub 2} hyperfine structure resolved cross sections and rate coefficients are then computed using recoupling and approximate sudden methods. As expected, the approximate sudden approaches are more accurate when the collision energy increases and the resultsmore » suggest that these approaches work better for para-H{sub 2} than for ortho-H{sub 2} colliding partner. For the first time, we present HCl–H{sub 2} hyperfine structure resolved rate coefficients, computed here for temperatures ranging from 5 to 300 K. The usual Δj{sub 1} = ΔF{sub 1} propensity rules are observed for the hyperfine transitions. The new rate coefficients will significantly help the interpretation of interstellar HCl emission lines observed with current and future telescopes. We expect that these new data will allow a better determination of the HCl abundance in the interstellar medium, that is crucial to understand the interstellar chlorine chemistry.« less

Spin Polarization of Rb and Cs n p P2 3/2 (n =5 , 6) Atoms by Circularly Polarized Photoexcitation of a Transient Diatomic Molecule

NASA Astrophysics Data System (ADS)

Mironov, A. E.; Hewitt, J. D.; Eden, J. G.

2017-03-01

We report the selective population of Rb or Cs n p P2 3/2 (n =5 , 6; F =4 , 5) hyperfine states by the photodissociation of a transient, alkali-rare gas diatomic molecule. Circularly polarized (σ-), amplified spontaneous emission (ASE) on the D2 line of Rb or Cs (780.0 and 852.1 nm, respectively) is generated when Rb-Xe or Cs-Xe ground state collision pairs are photoexcited by a σ+-polarized optical field having a wavelength within the D2 blue satellite continuum, associated with the B Σ2 1/2 +←X Σ2 1/2 + (free←free ) transition of the diatomic molecule. The degree of spin polarization of Cs (6 p P3/2 2 ), specifically, is found to be dependent on the interatomic distance (R ) at which the excited complex is born, a result attributed to the structure of the B Σ2 1/2 + state. For Cs-Xe atomic pairs, tuning the wavelength of the optical field from 843 to 848 nm varies the degree of circular polarization of the ASE from 63% to almost unity because of the perturbation, in the 5 ≤R ≤6 Å interval, of the Σ2 1/2 + potential by a d σ molecular orbital associated with a higher Λ 2 electronic state. Monitoring only the Cs 6 p P3/2 2 spin polarization reveals a previously unobserved interaction of CsXe (B Σ2 1/2 + ) with the lowest vibrational levels of a Λ 2 state derived from Cs (5 d )+Xe . By inserting a molecular intermediate into the alkali atom excitation mechanism, these experiments realize electronic spin polarization through populating no more than two n p P2 3/2 hyperfine states, and demonstrate a sensitive spectroscopic probe of R -dependent state-state interactions and their impact on interatomic potentials.

The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study.

PubMed

Tabrizi, Shadan Ghassemi; Pelmenschikov, Vladimir; Noodleman, Louis; Kaupp, Martin

2016-01-12

An unprecedented [4Fe-3S] cluster proximal to the regular [NiFe] active site has recently been found to be responsible for the ability of membrane-bound hydrogenases (MBHs) to oxidize dihydrogen in the presence of ambient levels of oxygen. Starting from proximal cluster models of a recent DFT study on the redox-dependent structural transformation of the [4Fe-3S] cluster, (57)Fe Mössbauer parameters (electric field gradients, isomer shifts, and nuclear hyperfine couplings) were calculated using DFT. Our results revise the previously reported correspondence of Mössbauer signals and iron centers in the [4Fe-3S](3+) reduced-state proximal cluster. Similar conflicting assignments are also resolved for the [4Fe-3S](5+) superoxidized state with particular regard to spin-coupling in the broken-symmetry DFT calculations. Calculated (57)Fe hyperfine coupling (HFC) tensors expose discrepancies in the experimental set of HFC tensors and substantiate the need for additional experimental work on the magnetic properties of the MBH proximal cluster in its reduced and superoxidized redox states.

Fine- and hyperfine structure investigations of the even-parity configuration system of the atomic holmium

NASA Astrophysics Data System (ADS)

Stefanska, D.; Ruczkowski, J.; Elantkowska, M.; Furmann, B.

2018-04-01

In this work new experimental results concerning the hyperfine structure (hfs) for the even-parity level system of the holmium atom (Ho I) were obtained; additionally, hfs data obtained recently as a by-product in investigations of the odd-parity level system were summarized. In the present work the values of the magnetic dipole and the electric quadrupole hfs constants A and B were determined for 24 even-parity levels, for 14 of them for the first time. On the basis of these results, as well as on available literature data, a parametric study of the fine structure and the hyperfine structure for the even-parity configurations of atomic holmium was performed. A multi-configuration fit of 7 configurations was carried out, taking into account second-order of the perturbation theory. For unknown electronic levels predicted values of the level energies and hfs constants are given, which can facilitate further experimental investigations.

Nuclear Hyperfine Structure in the Donor – Acceptor Complexes (CH3)3N-BF3 and (CH)33N-B(CH3)3

EPA Science Inventory

The donor-acceptor complexes (CH3)3N-BF3 and (CH3)3N-B(CH3)3 have been reinvestigated at high resolution by rotational spectroscopy in a supersonic jet. Nuclear hyperfine structure resulting from both nitrogen and boron has been resolved and quadrupole coupling constants have bee...

Experimental observation and determination of the laser-induced frequency shift of hyperfine levels of ultracold polar molecules

NASA Astrophysics Data System (ADS)

Liu, Wenliang; Wang, Xiaofeng; Wu, Jizhou; Su, Xingliang; Wang, Shen; Sovkov, Vladimir B.; Ma, Jie; Xiao, Liantuan; Jia, Suotang

2017-08-01

We report on the experimental observation and quantitative determination of the laser-induced frequency shift (LIFS) of the ultracold polar molecules formed by photoassociation (PA). The experiments are performed by detecting a series of double PA spectra with a molecular hyperfine structure, which are induced by two PA lasers with a precise and adjustable frequency reference. We find that the LIFS of the molecular hyperfine levels shows a linear dependence on PA laser intensity.

Practical method for transversely measuring the spin polarization of optically pumped alkali atoms

NASA Astrophysics Data System (ADS)

Ding, Zhichao; Yuan, Jie; Long, Xingwu

2018-06-01

A practical method to measure the spin polarization of optically pumped alkali atoms is demonstrated. In order to realize transverse measurement, the transverse spin component of spin-polarized alkali atoms is created by a rotating exciting magnetic field, and detected using the optical rotation of a near-resonant probe beam for realizing a high detection sensitivity. The dependency of the optical rotation on the spin polarization of 133Cs atoms is derived theoretically and verified experimentally. By changing the direction of the rotating magnetic field, we realize the transverse measurement of the spin polarization of 133Cs atoms in either ground-state hyperfine level.

Physics with Trapped Antihydrogen

NASA Astrophysics Data System (ADS)

Charlton, Michael

2017-04-01

For more than a decade antihydrogen atoms have been formed by mixing antiprotons and positrons held in arrangements of charged particle (Penning) traps. More recently, magnetic minimum neutral atom traps have been superimposed upon the anti-atom production region, promoting the trapping of a small quantity of the antihydrogen yield. We will review these advances, and describe some of the first physics experiments performed on anrtihydrogen including the observation of the two-photon 1S-2S transition, invesigation of the charge neutrailty of the anti-atom and studies of the ground state hyperfine splitting. We will discuss the physics motivations for undertaking these experiments and describe some near-future initiatives.

On-line nuclear orientation of the deformed neutron-deficient Eu, Sm and Pm isotopes

NASA Astrophysics Data System (ADS)

Singleton, B. D. D.; Walker, P. M.; Bhagwat, A.; Al-Ghamdi, S. S.; Barham, C. G.; Grant, I. S.; Griffiths, A. G.; Rikovska, J.; Stone, N. J.

1992-11-01

Low-temperature nuclear orientation measurements made on-line at the SERC Daresbury Laboratory on142 m Eu,141 m Sm, and141Pm, with known magnetic dipole moments, have yielded the magnitude of the hyperfine fields of these isotopes in an iron host lattice. Thus measurements for the isotopes139, 138Eu,139 m Sm, and138Pm yielded values for the respective magnetic moments. Limits on the thermal relaxation times of Eu and Sm isotopes in Fe were also deduced. The results for138Eu appear to contradict the earlier πh11/2⊗νh11/2 ground-state configuration assignment.

Lamb shifts and hyperfine structure in 6Li+ and 7Li+: Theory and experiment

NASA Astrophysics Data System (ADS)

Riis, E.; Sinclair, A. G.; Poulsen, O.; Drake, G. W. F.; Rowley, W. R. C.; Levick, A. P.

1994-01-01

High-precision laser-resonance measurements accurate to +/-0.5 MHz or better are reported for transitions among the 1s2s 3S1-1s2p 3PJ hyperfine manifolds for each of J=0, 1, and 2 in both 6Li+ and 7Li+. A detailed analysis of hyperfine structure is performed for both the S and P states, using newly calculated values for the magnetic dipole and electric quadrupole coupling constants, and the hyperfine shifts subtracted from the measurements. The resulting transition frequencies are then analyzed on three different levels. First, the isotope shifts in the fine-structure splittings are calculated from the relativistic reduced mass and recoil terms in the Breit interaction, and compared with experiment at the +/-0.5-MHz level of accuracy. This comparison is particularly significant because J-independent theoretical uncertainties reduce through cancellation to the +/-0.01-MHz level. Second, the isotope shifts in the full transition frequencies are used to deduce the difference in rms nuclear radii. The result is Rrms(6Li)-Rrms(7Li)=0.15+/-0.01 fm, in agreement with nuclear scattering data, but with substantially improved accuracy. Third, high-precision calculations of the low-order non-QED contributions to the transition frequencies are subtracted from the measurements to obtain the residual QED shifts. The isotope-averaged and spin-averaged effective shift for 7Li+ is 37 429.40+/-0.39 MHz, with an additional uncertainty of +/-1.5 MHz due to finite nuclear size corrections. The accuracy of 11 parts per million is the best two-electron Lamb shift measurement in the literature, and is comparable to the accuracies achieved in hydrogen. Theoretical contributions to the two-electron Lamb shift are discussed, including terms of order (αZ)4 recently obtained by Chen, Cheng, and Johnson [Phys. Rev. A 47, 3692 (1993)], and the results used to extract a QED shift for the 2 3S1 state. The result of 30 254+/-12 MHz is shown to be in good accord with theory (30 250+/-30 MHz) when two-electron corrections to the Bethe logarithm are taken into account by a 1/Z expansion method.

Experimental and theoretical study of Co sorption in clay montmorillonites

NASA Astrophysics Data System (ADS)

Gil Rebaza, A. V.; Montes, M. L.; Taylor, M. A.; Errico, L. A.; Alonso, R. E.

2018-03-01

Montmorillonite (MMT) clays are 2:1 layered structures which in natural state may allocate different hydrated cations such as M-nH2O (M = Na, Ca, Fe, etc) in its interlayer space. Depending on the capability for ion sorption, these materials are interesting for environmental remediation. In this work we experimentally study the Co sorption in a natural Na-MMT using UV-visible spectrometry and XRD on semi-oriented samples, and then analyze the sorption ability of this clay by means of ab initio calculation performed on pristine MMT. The structural properties of Na-MMT and Co-adsorbed MMT, and the hyperfine parameters at different atomic sites were analyzed and compared with the experimental ones for the first, and for the case of the hyperfine parameters, presented for the first time for the last. The theoretical predictions based on total energy considerations confirm that Co incorporation replacing Na is energetically favorable. Also, the basal spacing d001 experimentally obtained is well reproduced.

Measured density of copper atoms in the ground and metastable states in argon magnetron discharge correlated with the deposition rate

NASA Astrophysics Data System (ADS)

Naghshara, H.; Sobhanian, S.; Khorram, S.; Sadeghi, N.

2011-01-01

In a dc-magnetron discharge with argon feed gas, densities of copper atoms in the ground state Cu(2S1/2) and metastable state Cu*(2D5/2) were measured by the resonance absorption technique, using a commercial hollow cathode lamp as light source. The operating conditions were 0.3-14 µbar argon pressure and 10-200 W magnetron discharge power. The deposition rate of copper in a substrate positioned at 18 cm from the target was also measured with a quartz microbalance. The gas temperature, in the range 300-380 K, was deduced from the emission spectral profile of N2(C 3Πu - B 3Πg) 0-0 band at 337 nm when trace of nitrogen was added to the argon feed gas. The isotope-shifts and hyperfine structures of electronic states of Cu have been taken into account to deduce the emission and absorption line profiles, and hence for the determination of atoms' densities from the measured absorption rates. To prevent error in the evaluation of Cu density, attributed to the line profile distortion by auto-absorption inside the lamp, the lamp current was limited to 5 mA. Density of Cu(2S1/2) atoms and deposition rate both increased with the enhanced magnetron discharge power. But at fixed power, the copper density augmented with argon pressure whereas the deposition rate followed the opposite trend. Whatever the gas pressure, the density of Cu*(2D5/2) metastable atoms remained below the detection limit of 1 × 1010 cm-3 for magnetron discharge powers below 50 W and hence increased much more rapidly than the density of Cu(2S1/2) atoms, over passing this later at some discharge power, whose value decreases with increasing argon pressure. This behaviour is believed to result from the enhancement of plasma density with increasing discharge power and argon pressure, which would increase the excitation rate of copper into metastable states. At fixed pressure, the deposition rate followed the same trend as the total density of copper atoms in the ground and metastable states. Two important conclusions of this work are (i) copper atoms sputtered from the target under ion bombardment are almost all in the ground state Cu(2S1/2) and hence in the plasma volume they can be excited into the metastable states; (ii) all atoms in the long-lived ground and metastable states contribute to the deposition of copper layer on the substrate.

Angular-momentum couplings in ultra-long-range giant dipole molecules

NASA Astrophysics Data System (ADS)

Stielow, Thomas; Scheel, Stefan; Kurz, Markus

2018-02-01

In this article we extend the theory of ultra-long-range giant dipole molecules, formed by an atom in a giant dipole state and a ground-state alkali-metal atom, by angular-momentum couplings known from recent works on Rydberg molecules. In addition to s -wave scattering, the next higher order of p -wave scattering in the Fermi pseudopotential describing the binding mechanism is considered. Furthermore, the singlet and triplet channels of the scattering interaction as well as angular-momentum couplings such as hyperfine interaction and Zeeman interactions are included. Within the framework of Born-Oppenheimer theory, potential energy surfaces are calculated in both first-order perturbation theory and exact diagonalization. Besides the known pure triplet states, mixed-spin character states are obtained, opening up a whole new landscape of molecular potentials. We determine exact binding energies and wave functions of the nuclear rotational and vibrational motion numerically from the various potential energy surfaces.

High-resolution two-photon spectroscopy of a 5 p56 p ←5 p6 transition of xenon

NASA Astrophysics Data System (ADS)

Altiere, Emily; Miller, Eric R.; Hayamizu, Tomohiro; Jones, David J.; Madison, Kirk W.; Momose, Takamasa

2018-01-01

We report high-resolution Doppler-free two-photon excitation spectroscopy of Xe from the ground state to the 5 p5(P 3 /2 2 ) 6 p [3 /2 ] 2 2 electronic excited state. This is a first step to developing a comagnetometer using polarized 129Xe atoms for planned neutron electric dipole moment measurements at TRIUMF. Narrow linewidth radiation at 252.5 nm produced by a continuous wave laser was built up in an optical cavity to excite the two-photon transition, and the near-infrared emission from the 5 p56 p excited state to the 5 p56 s intermediate electronic state was used to detect the two-photon transition. Hyperfine constants and isotope shift parameters were evaluated and compared with previously reported values. In addition, the detected photon count rate was estimated from the observed intensities.

Laboratory detection of the rotational-tunnelling spectrum of the hydroxymethyl radical, CH2OH

NASA Astrophysics Data System (ADS)

Bermudez, C.; Bailleux, S.; Cernicharo, J.

2017-02-01

Context. Of the two structural isomers of CH3O, methoxy is the only radical whose astronomical detection has been reported through the observation of several rotational lines at 2 and 3 mm wavelengths. Although the hydroxymethyl radical, CH2OH, is known to be thermodynamically the most stable (by 3300 cm-1), it has so far eluded rotational spectroscopy presumably because of its high chemical reactivity. Aims: Recent high-resolution ( 10 MHz) sub-Doppler rovibrationally resolved infrared spectra of CH2OH (symmetric CH stretching a-type band) provided accurate ground vibrational state rotational constants, thus reviving the quest for its millimeter-wave spectrum in laboratory and subsequently in space. Methods: The search and assignment of the rotational spectrum of this fundamental species were guided by our quantum chemical calculations and by using rotational constants derived from high-resolution IR data. The hydroxymethyl radical was produced by hydrogen abstraction from methanol by atomic chlorine. Results: Ninety-six b-type rotational transitions between the v = 0 and v = 1 tunnelling sublevels involving 25 fine-structure components of Q branches (with Ka = 1 ← 0) and 4 fine-structure components of R branches (assigned to Ka = 0 ← 1) were measured below 402 GHz. Hyperfine structure alternations due to the two identical methylenic hydrogens were observed and analysed based on the symmetry and parity of the rotational levels. A global fit including infrared and millimeter-wave lines has been conducted using Pickett's reduced axis system Hamiltonian. The recorded transitions (odd ΔKa) did not allow us to evaluate the Coriolis tunnelling interaction term. The comparison of the experimentally determined constants for both tunnelling levels with their computed values secures the long-awaited first detection of the rotational-tunnelling spectrum of this radical. In particular, a tunnelling rate of 139.73 ± 0.10 MHz (4.6609(32) × 10-3 cm-1) was obtained along with the rotational constants, electron spin-rotation interaction parameters and several hyperfine coupling terms. Conclusions: The laboratory characterization of CH2OH by millimeter-wave spectroscopy now offers the possibility for its astronomical detection for the first time.

EPR hyperfine structure of the Mo-related defect in CdWO4

NASA Astrophysics Data System (ADS)

Elsts, E.; Rogulis, U.

2005-01-01

The hyperfine structure (hf) of the electron paramagnetic resonance (EPR) spectrum of Mo-related impurity defects in CdWO4 crystals observed previously (U. Rogulis, Radiat. Meas. 29, 287 (1998) [1]) is reconsidered taking into account interactions with two different groups of neighbouring Cd nuclei. The best fit calculated EPR spectrum to the experimental is obtained considering 2 groups of 3 and 2 equivalent Cd nuclei, respectively.

Theory of long-range interactions for Rydberg states attached to hyperfine-split cores

NASA Astrophysics Data System (ADS)

Robicheaux, F.; Booth, D. W.; Saffman, M.

2018-02-01

The theory is developed for one- and two-atom interactions when the atom has a Rydberg electron attached to a hyperfine-split core state. This situation is relevant for some of the rare-earth and alkaline-earth atoms that have been proposed for experiments on Rydberg-Rydberg interactions. For the rare-earth atoms, the core electrons can have a very substantial total angular momentum J and a nonzero nuclear spin I . In the alkaline-earth atoms there is a single (s ) core electron whose spin can couple to a nonzero nuclear spin for odd isotopes. The resulting hyperfine splitting of the core state can lead to substantial mixing between the Rydberg series attached to different thresholds. Compared to the unperturbed Rydberg series of the alkali-metal atoms, the series perturbations and near degeneracies from the different parity states could lead to qualitatively different behavior for single-atom Rydberg properties (polarizability, Zeeman mixing and splitting, etc.) as well as Rydberg-Rydberg interactions (C5 and C6 matrices).

NMR studies of electronic structure in crystalline and amorphous Zr2PdH/x/

NASA Technical Reports Server (NTRS)

Bowman, R. C., Jr.; Johnson, W. L.; Maeland, A. J.; Rhim, W.-K.

1983-01-01

The proton Knight shifts and spin-lattice relaxation times have been measured in crystalline and amorphous Ze2PdH(x). Core polarization from the Zr d-band dominates the proton hyperfine interactions. The density of Fermi level d-electron states is reduced in the amorphous phase relative to the electron density in crystalline Zr2PdH(x).

Revealing the Cu(2+) ions localization at low symmetry Bi sites in photorefractive Bi12GeO20 crystals doped with Cu and V by high frequency EPR.

PubMed

Nistor, Sergiu V; Stefan, Mariana; Goovaerts, Etienne; Ramaz, François; Briat, Bernard

2015-10-01

The sites of incorporation of Cu(2+) impurity ions in Bi12GeO20 single crystals co-doped with copper and vanadium have been investigated by electron paramagnetic resonance (EPR). While the X-band EPR spectra consist of a simple broad (ΔB ∼50 mT) line with anisotropic lineshape, the W-band EPR spectra exhibit well resolved, strongly anisotropic lines, due to transitions within the 3d(9)-(2)D ground manifold of the Cu(2+) ions. The most intense group of lines, attributed to the dominant Cu(2+)(I) center, displays a characteristic four components hyperfine structure for magnetic field orientations close to a 〈110〉 direction. The g and A tensor main axes are very close to one of the 12 possible sets of orthogonal 〈1-10〉, 〈00-1〉 and 〈110〉 crystal directions. Several less intense lines, with unresolved hyperfine structure and similar symmetry properties, mostly overlapped by the Cu(2+)(I) spectrum, were attributed to Cu(2+)(II) centers. The two paramagnetic centers are identified as substitutional Cu(2+) ions at Bi(3+) sites with low C1 symmetry, very likely resulting from different configurations of neighboring charge compensating defects. Copyright © 2015 Elsevier Inc. All rights reserved.

Higher order Stark effect and transition probabilities on hyperfine structure components of hydrogen like atoms

NASA Astrophysics Data System (ADS)

Pal'Chikov, V. G.

2000-08-01

A quantum-electrodynamical (QED) perturbation theory is developed for hydrogen and hydrogen-like atomic systems with interaction between bound electrons and radiative field being treated as the perturbation. The dependence of the perturbed energy of levels on hyperfine structure (hfs) effects and on the higher-order Stark effect is investigated. Numerical results have been obtained for the transition probability between the hfs components of hydrogen-like bismuth.

Laser pumping Cs atom magnetometer of theory research based on gradient tensor measuring

NASA Astrophysics Data System (ADS)

Yang, Zhang; Chong, Kang; Wang, Qingtao; Lei, Cheng; Zheng, Caiping

2011-02-01

At present, due to space exploration, military technology, geological exploration, magnetic navigation, medical diagnosis and biological magnetic fields study of the needs of research and development, the magnetometer is given strong driving force. In this paper, it will discuss the theoretical analysis and system design of laser pumping cesium magnetometer, cesium atomic energy level formed hyperfine structure with the I-J coupling, the hyperfine structure has been further split into Zeeman sublevels for the effects of magnetic field. To use laser pump and RF magnetic field make electrons transition in the hyperfine structure to produce the results of magneto-optical double resonance, and ultimately through the resonant frequency will be able to achieve accurate value of the external magnetic field. On this basis, we further have a discussion about magnetic gradient tensor measuring method. To a large extent, it increases the magnetic field measurement of information.

Electron spin resonance investigations of /sup 11/B/sup 12/C, /sup 11/B/sup 13/C, and /sup 10/B/sup 12/C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results

DOE Office of Scientific and Technical Information (OSTI.GOV)

Knight L.B. Jr.; Cobranchi, S.T.; Petty, J.T.

1989-01-15

The first spectroscopic study of the diatomic radical BC is reported which confirms previous theoretical predictions of a /sup 4/summation/sup -/ electronic ground state. The nuclear hyperfine interactions (A tensors) obtained for /sup 11/B, /sup 10/B, and /sup 13/C from the electron spin resonance (ESR) measurements are compared with extensive ab initio CI calculations. The BC molecule is one of the first examples of a small high spin radical for such an in-depth experimental--theoretical comparison. The electronic structure of BC obtained from an analysis of the nuclear hyperfine interaction (hfi) is compared to that obtained from a Mulliken-type population analysismore » conducted on a CI wave function which yields A/sub iso/ and A/sub dip/ results in good agreement with the observed values. The BC radical was generated by the laser vaporization of a boron--carbon mixture and trapped in neon, argon, and krypton matrices at 4 K for a complete ESR characterization. The magnetic parameters (MHz) obtained for /sup 11/B/sup 13/C in solid neon are: g/sub parallel/ = 2.0015(3); g/sub perpendicular/ = 2.0020(3); D(zfs) = 1701(2); /sup 11/B: chemically bondA/sub parallel/chemically bond = 100(1); chemically bondA/sub perpendicular/chemically bond = 79(1); /sup 13/C: chemically bondA/sub parallel/chemically bond = 5(2) and chemically bondA/sub perpendicular/chemically bond = 15(1). Based on comparison with the theoretical results, the most likely choice of signs is that all A values are positive.« less

Fine- and hyperfine structure investigations of even configuration system of atomic terbium

NASA Astrophysics Data System (ADS)

Stefanska, D.; Elantkowska, M.; Ruczkowski, J.; Furmann, B.

2017-03-01

In this work a parametric study of the fine structure (fs) and the hyperfine structure (hfs) for the even-parity configurations of atomic terbium (Tb I) is presented, based in considerable part on the new experimental results. Measurements on 134 spectral lines were performed by laser induced fluorescence (LIF) in a hollow cathode discharge lamp; on this basis, the hyperfine structure constants A and B were determined for 52 even-parity levels belonging to the configurations 4f85d6s2, 4f85d26s or 4f96s6p; in all the cases those levels were involved in the transitions investigated as the lower levels. For 40 levels the hfs was examined for the first time, and for the remaining 12 levels the new measurements supplement our earlier results. As a by-product, also preliminary values of the hfs constants for 84 odd-parity levels were determined (the investigations of the odd-parity levels system in the terbium atom are still in progress). This huge amount of new experimental data, supplemented by our earlier published results, were considered for the fine and hyperfine structure analysis. A multi-configuration fit of 7 configurations was performed, taking into account second-order of perturbation theory, including the effects of closed shell-open shell excitations. Predicted values of the level energies, as well as of magnetic dipole and electric quadrupole hyperfine structure constants A and B, are quoted in cases when no experimental values are available. By combining our experimental data with our own semi-empirical procedure it was possible to identify correctly the lower and upper level of the line 544.1440 nm measured by Childs with the use of the atomic-beam laser-rf double-resonance technique (Childs, J Opt Soc Am B 9;1992:191-6).

Intensity-modulated polarizabilities and magic trapping of alkali-metal and divalent atoms in infrared optical lattices

NASA Astrophysics Data System (ADS)

Topcu, Turker; Derevianko, Andrei

2014-05-01

Long range interactions between neutral Rydberg atoms has emerged as a potential means for implementing quantum logical gates. These experiments utilize hyperfine manifold of ground state atoms to act as a qubit basis, while exploiting the Rydberg blockade mechanism to mediate conditional quantum logic. The necessity for overcoming several sources of decoherence makes magic wavelength trapping in optical lattices an indispensable tool for gate experiments. The common wisdom is that atoms in Rydberg states see trapping potentials that are essentially that of a free electron, and can only be trapped at laser intensity minima. We show that although the polarizability of a Rydberg state is always negative, the optical potential can be both attractive or repulsive at long wavelengths (up to ~104 nm). This opens up the possibility of magic trapping Rydberg states with ground state atoms in optical lattices, thereby eliminating the necessity to turn off trapping fields during gate operations. Because the wavelengths are near the CO2 laser band, the photon scattering and the ensuing motional heating is also reduced compared to conventional traps near low lying resonances, alleviating an important source of decoherence. This work was supported by the National Science Foundation (NSF) Grant No. PHY-1212482.

Cooling flexural modes of a mechanical oscillator by magnetically trapped Bose-Einstein-condensate atoms

NASA Astrophysics Data System (ADS)

Xu, Donghong; Xue, Fei

2017-12-01

We theoretically study cooling of flexural modes of a mechanical oscillator by Bose-Einstein-condensate (BEC) atoms (Rb87) trapped in a magnetic trap. The mechanical oscillator with a tiny magnet attached on one of its free ends produces an oscillating magnetic field. When its oscillating frequency matches certain hyperfine Zeeman energy of Rb87 atoms, the trapped BEC atoms are coupled out of the magnetic trap by the mechanical oscillator, flying away from the trap with stolen energy from the mechanical oscillator. Thus the mode temperature of the mechanical oscillator is reduced. The mode temperature of the steady state of mechanical oscillator, measured by the mean steady-state phonon number in the flexural mode of the mechanical oscillator, is analyzed. It is found that ground state (phonon number less than 1) may be accessible with optimal parameters of the hybrid system of mechanical oscillator and trapped BEC atoms.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pustelny, S., E-mail: pustelny@uj.edu.pl; Department of Physics, University of California at Berkeley, Berkeley, California 94720-7300; Schultze, V.

A dichroic atomic vapor laser lock (DAVLL) system exploiting buffer-gas-filled millimeter-scale vapor cells is presented. This system offers similar stability as achievable with conventional DAVLL system using bulk vapor cells, but has several important advantages. In addition to its compactness, it may provide continuous stabilization in a multi-gigahertz range around the optical transition. This range may be controlled either by changing the temperature of the vapor or by application of a buffer gas under an appropriate pressure. In particular, we experimentally demonstrate the ability of the system to lock the laser frequency between two hyperfine components of the {sup 85}Rbmore » ground state or as far as 16 GHz away from the closest optical transition.« less

First principles study of the ground state properties of Si, Ga, and Ge doped Fe50Al50

NASA Astrophysics Data System (ADS)

Pérez, Carlos Ariel Samudio; dos Santos, Antonio Vanderlei

2018-06-01

The first principles calculation of the structural, electronic and associated properties of the Fe50Al50 alloy (B2 phase) doped by s-p elements (Im = Si, Ga, and Ge) are performed as a function of the atomic concentration on the basis of the Full Potential Linear Augmented Plane Wave (FP-LAPW) method as implemented in the WIEN2k code. The Al substitution by Im (Si and Ge) atoms (principally at a concentration of 6.25 at%) induces a pronounced redistribution of the electronic charge leading to a strong Fe-Im interaction with covalent bonding character. At the same time, decrease the lattice volume (V) while increase the bulk modulus (B). For the alloys containing Ga, the Fe-Ga interaction is also observed but the V and B of the alloy are very near to that of pure Fe-Al alloy. The magnetic moment and hyperfine parameters observed at the lattice sites of studied alloys also show variations, they increase or decrease in relation to that in Fe50Al50 according to the Im that substitutes Al.

Study of CPO resonances on the intercombination line in 173Yb

NASA Astrophysics Data System (ADS)

Kumar, Pushpander; Singh, Alok K.; Bharti, Vineet; Natarajan, Vasant; Pandey, Kanhaiya

2018-02-01

We study coherent population oscillations in an odd isotope of the two-electron atom Yb. The experiments are done using magnetic sublevels of the {F}g=5/2\\to {F}e=3/2 hyperfine transition in 173Yb of the {}1{{{S}}}0\\to {}3{{{P}}}1 intercombination line. The experiments are done both with and without an applied magnetic field. In the absence of an applied field, the complicated sublevel structure along with the saturated fluorescence effect causes the linewidth to be larger than the 190 kHz natural linewidth of the transition. In the presence of a field (of magnitude 330 mG), a well-defined quantization axis is present which results in the formation of two M-type systems. The total fluorescence is then limited by spin coherence among the ground sublevels. In addition, the pump beam gets detuned from resonance which results in a reduced scattering rate from the {}3{{{P}}}1 state. Both of these effects result in a reduction of the linewidth to a subnatural value of about 100 kHz.

238U Mössbauer study on the magnetic properties of uranium-based heavy fermion superconductors

NASA Astrophysics Data System (ADS)

Tsutsui, Satoshi; Nakada, Masami; Nasu, Saburo; Haga, Yoshinori; Honma, Tetsuo; Yamamoto, Etsuji; Ohkuni, Hitoshi; Ōnuki, Yoshichika

2000-07-01

We have performed 238U Mössbauer spectroscopy of uranium-based heavy fermion superconductors, UPd2Al3 and URu2Si2, in order to investigate their physical properties, mainly their magnetic properties. The slow relaxation of magnetic hyperfine interaction in a paramagnetic state and the static hyperfine field has been observed in an antiferromagnetic ordered state for each compound. The line-widths have maximum at their characteristic temperatures where their magnetic susceptibilities have maximum values.

Ultranarrow Optical Inhomogeneous Linewidth in a Stoichiometric Rare-Earth Crystal.

PubMed

Ahlefeldt, R L; Hush, M R; Sellars, M J

2016-12-16

We obtain a low optical inhomogeneous linewidth of 25 MHz in the stoichiometric rare-earth crystal EuCl_{3}·6H_{2}O by isotopically purifying the crystal in ^{35}Cl. With this linewidth, an important limit for stoichiometric rare-earth crystals is surpassed: the hyperfine structure of ^{153}Eu is spectrally resolved, allowing the whole population of ^{153}Eu^{3+} ions to be prepared in the same hyperfine state using hole-burning techniques. This material also has a very high optical density, and can have long coherence times when deuterated. This combination of properties offers new prospects for quantum information applications. We consider two of these: quantum memories and quantum many-body studies. We detail the improvements in the performance of current memory protocols possible in these high optical depth crystals, and describe how certain memory protocols, such as off-resonant Raman memories, can be implemented for the first time in a solid-state system. We explain how the strong excitation-induced interactions observed in this material resemble those seen in Rydberg systems, and describe how these interactions can lead to quantum many-body states that could be observed using standard optical spectroscopy techniques.

Confinement and Diffusion Effects in Dynamical Nuclear Polarization in Low Dimensional Nanostructures

NASA Astrophysics Data System (ADS)

Henriksen, Dan; Tifrea, Ionel

2012-02-01

We investigate the dynamic nuclear polarization as it results from the hyperfine coupling between nonequilibrium electronic spins and nuclear spins in semiconductor nanostructures. The natural confinement provided by low dimensional nanostructures is responsible for an efficient nuclear spin - electron spin hyperfine coupling [1] and for a reduced value of the nuclear spin diffusion constant [2]. In the case of optical pumping, the induced nuclear spin polarization is position dependent even in the presence of nuclear spin diffusion. This effect should be measurable via optically induced nuclear magnetic resonance or time-resolved Faraday rotation experiments. We discuss the implications of our calculations for the case of GaAs quantum well structures.[4pt] [1] I. Tifrea and M. E. Flatt'e, Phys. Rev. B 84, 155319 (2011).[0pt] [2] A. Malinowski and R. T. Harley, Solid State Commun. 114, 419 (2000).

The hyperfine structure in the rotational spectra of D{sub 2}{sup 17}O and HD{sup 17}O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Puzzarini, Cristina, E-mail: cristina.puzzarini@unibo.it; Cazzoli, Gabriele; Harding, Michael E.

2015-03-28

Guided by theoretical predictions, the hyperfine structures of the rotational spectra of mono- and bideuterated-water containing {sup 17}O have been experimentally investigated. To reach sub-Doppler resolution, required to resolve the hyperfine structure due to deuterium quadrupole coupling as well as to spin-rotation (SR) and dipolar spin-spin couplings, the Lamb-dip technique has been employed. The experimental investigation and in particular, the spectral analysis have been supported by high-level quantum-chemical computations employing coupled-cluster techniques and, for the first time, a complete experimental determination of the hyperfine parameters involved was possible. The experimentally determined {sup 17}O spin-rotation constants of D{sub 2}{sup 17}O andmore » HD{sup 17}O were used to derive the paramagnetic part of the corresponding nuclear magnetic shielding constants. Together with the computed diamagnetic contributions as well as the vibrational and temperature corrections, the latter constants have been employed to confirm the oxygen nuclear magnetic shielding scale, recently established on the basis of spin-rotation data for H{sub 2}{sup 17}O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)].« less

Mechanism of 'GSI oscillations' in electron capture by highly charged hydrogen-like atomic ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krainov, V. P., E-mail: vpkrainov@mail.ru

2012-07-15

We suggest a qualitative explanation of oscillations in electron capture decays of hydrogen-like {sup 140}Pr and {sup 142}Pm ions observed recently in an ion experimental storage ring (ESR) of Gesellschaft fuer Schwerionenforschung (GSI) mbH, Darmstadt, Germany. This explanation is based on the electron multiphoton Rabi oscillations between two Zeeman states of the hyperfine ground level with the total angular momentum F = 1/2. The Zeeman splitting is produced by a constant magnetic field in the ESR. Transitions between these states are produced by the second, sufficiently strong alternating magnetic field that approximates realistic fields in the GSI ESR. The Zeemanmore » splitting amounts to only about 10{sup -5} eV. This allows explaining the observed quantum beats with the period 7 s.« less

Extended calculations of energy levels, radiative properties, AJ, BJ hyperfine interaction constants, and Landé gJ-factors for nitrogen-like Ge XXVI

NASA Astrophysics Data System (ADS)

Wang, K.; Zhang, C. Y.; Jönsson, P.; Si, R.; Zhao, X. H.; Chen, Z. B.; Guo, X. L.; Chen, C. Y.; Yan, J.

2018-03-01

Employing two state-of-the-art methods, multiconfiguration Dirac-Hartree-Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the 2s22p3, 2s2p4, 2p5, 2s22p23l (l = s , p , d), 2s2p33l (l = s , p , d), and 2p43l (l = s , p , d) configurations in nitrogen-like Ge XXVI. Complete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors, and E1, E2, M1, M2 line strengths, oscillator strengths, and transition rates among these 272 levels are provided. Comparisons are made between the present two data sets, as well as with other available experimental and theoretical values. The present data are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing fusion plasmas.

Challenging shock models with SOFIA OH observations in the high-mass star-forming region Cepheus A

NASA Astrophysics Data System (ADS)

Gusdorf, A.; Güsten, R.; Menten, K. M.; Flower, D. R.; Pineau des Forêts, G.; Codella, C.; Csengeri, T.; Gómez-Ruiz, A. I.; Heyminck, S.; Jacobs, K.; Kristensen, L. E.; Leurini, S.; Requena-Torres, M. A.; Wampfler, S. F.; Wiesemeyer, H.; Wyrowski, F.

2016-01-01

Context. OH is a key molecule in H2O chemistry, a valuable tool for probing physical conditions, and an important contributor to the cooling of shock regions around high-mass protostars. OH participates in the re-distribution of energy from the protostar towards the surrounding Interstellar Medium. Aims: Our aim is to assess the origin of the OH emission from the Cepheus A massive star-forming region and to constrain the physical conditions prevailing in the emitting gas. We thus want to probe the processes at work during the formation of massive stars. Methods: We present spectrally resolved observations of OH towards the protostellar outflows region of Cepheus A with the GREAT spectrometer onboard the Stratospheric Observatory for Infrared Astronomy (SOFIA) telescope. Three triplets were observed at 1834.7 GHz, 1837.8 GHz, and 2514.3 GHz (163.4 μm, 163.1 μm between the 2Π1/2 J = 1/2 states, and 119.2 μm, a ground transition between the 2Π3/2 J = 3/2 states), at angular resolutions of 16.̋3, 16.̋3, and 11.̋9, respectively. We also present the CO (16-15) spectrum at the same position. We compared the integrated intensities in the redshifted wings to the results of shock models. Results: The two OH triplets near 163 μm are detected in emission, but with blending hyperfine structure unresolved. Their profiles and that of CO (16-15) can be fitted by a combination of two or three Gaussians. The observed 119.2 μm triplet is seen in absorption, since its blending hyperfine structure is unresolved, but with three line-of-sight components and a blueshifted emission wing consistent with that of the other lines. The OH line wings are similar to those of CO, suggesting that they emanate from the same shocked structure. Conclusions: Under this common origin assumption, the observations fall within the model predictions and within the range of use of our model only if we consider that four shock structures are caught in our beam. Overall, our comparisons suggest that all the observations might be consistently fitted by a J-type shock model with a high pre-shock density (nH> 105 cm-3), a high shock velocity (νs ≳ 25 km s-1), and with a filling factor of the order of unity. Such a high pre-shock density is generally found in shocks associated to high-mass protostars, contrary to low-mass ones.

Nuclear spin noise in the central spin model

NASA Astrophysics Data System (ADS)

Fröhling, Nina; Anders, Frithjof B.; Glazov, Mikhail

2018-05-01

We study theoretically the fluctuations of the nuclear spins in quantum dots employing the central spin model which accounts for the hyperfine interaction of the nuclei with the electron spin. These fluctuations are calculated both with an analytical approach using homogeneous hyperfine couplings (box model) and with a numerical simulation using a distribution of hyperfine coupling constants. The approaches are in good agreement. The box model serves as a benchmark with low computational cost that explains the basic features of the nuclear spin noise well. We also demonstrate that the nuclear spin noise spectra comprise a two-peak structure centered at the nuclear Zeeman frequency in high magnetic fields with the shape of the spectrum controlled by the distribution of the hyperfine constants. This allows for direct access to this distribution function through nuclear spin noise spectroscopy.

Mixing of the lowest-lying qqq configurations with JP =1/2- in different hyperfine interaction models

NASA Astrophysics Data System (ADS)

Chen, Jia; An, Chunsheng; Chen, Hong

2018-02-01

We investigate mixing of the lowest-lying qqq configurations with JP = 1/2- caused by the hyperfine interactions between quarks mediated by Goldstone Boson Exchange, One Gluon Exchange, and both Goldstone Boson and One Gluon exchange, respectively. The first orbitally excited nucleon, Σ, Λ and Ξ states are considered. Contributions of both the contact term and tensor term are taken into account. Our numerical results show that mixing of the studied configurations in the two employed hyperfine interaction models are very different. Therefore, the present results, which should affect the strong and electromagnetic decays of baryon resonances, may be used to examine the present employed hyperfine interaction models. Supported by National Natural Science Foundation of China (11675131,11645002), Chongqing Natural Science Foundation (cstc2015jcyjA00032) and Fundamental Research Funds for the Central Universities (SWU115020)

Towards the Detection of Explosive Taggants: Microwave and Millimetre-Wave Gas-Phase Spectroscopies of 3-Nitrotoluene.

PubMed

Roucou, Anthony; Kleiner, Isabelle; Goubet, Manuel; Bteich, Sabath; Mouret, Gael; Bocquet, Robin; Hindle, Francis; Meerts, W Leo; Cuisset, Arnaud

2018-05-07

The monitoring of gas-phase mononitrotoluenes is crucial for defence, civil security and environmental interests because they are used as taggant for TNT detection and in the manufacturing of industrial compounds such as dyestuffs. In this study, we have succeeded to measure and analyse at high-resolution a room temperature rotationally resolved millimetre-wave spectrum of meta-nitrotoluene (3-NT). Experimental and theoretical difficulties have been overcome, in particular, those related to the low vapour pressure of 3-NT and to the presence of a CH 3 internal rotation in an almost free rotation regime (V 3 =6.7659(24) cm -1 ). Rotational spectra have been recorded in the microwave and millimetre-wave ranges using a supersonic jet Fourier Transform microwave spectrometer (T rot <10 K) and a millimetre-wave frequency multiplication chain (T=293 K), respectively. Spectral analysis of pure rotation lines in the vibrational ground state and in the first torsional excited state supported by quantum chemistry calculations permits the rotational energy of the molecule, the hyperfine structure due to the 14 N nucleus, and the internal rotation of the methyl group to be characterised. A line list is provided for future in situ detection. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparing Zeeman qubits to hyperfine qubits in the context of the surface code: +174Yb and +171Yb

NASA Astrophysics Data System (ADS)

Brown, Natalie C.; Brown, Kenneth R.

2018-05-01

Many systems used for quantum computing possess additional states beyond those defining the qubit. Leakage out of the qubit subspace must be considered when designing quantum error correction codes. Here we consider trapped ion qubits manipulated by Raman transitions. Zeeman qubits do not suffer from leakage errors but are sensitive to magnetic fields to first order. Hyperfine qubits can be encoded in clock states that are insensitive to magnetic fields to first order, but spontaneous scattering during the Raman transition can lead to leakage. Here we compare a Zeeman qubit (+174Yb) to a hyperfine qubit (+171Yb) in the context of the surface code. We find that the number of physical qubits required to reach a specific logical qubit error can be reduced by using +174Yb if the magnetic field can be stabilized with fluctuations smaller than 10 μ G .

Spectroscopy of TaN in Support of Fundamental Physics

NASA Astrophysics Data System (ADS)

Mawhorter, Richard; Sharfi, David; Kim, Yongrak; Kokkin, Damian; Bouchard, Jacob; Steimle, Timothy

2016-05-01

Tantalum nitride, TaN, has been recently identified as a leading candidate for extending the study of T, P-odd effects in the nuclear realm to include proton, neutron, and quark electric dipole moments (EDM) and beyond. This is primarily due to enhancements in the interaction of electrons with the nuclear magnetic quadrupole moment (MQM) and the resulting parity-violating effects. Study of the dispersed laser induced fluorescence resulting from the excitation of the 17570.80 (Ω = 0+) , 18427.38 (Ω = 0+) , 19216.80 (Ω = 1), and 19396.78 (Ω = 1) bands above the X1Σ+ (v = 0) ground state of TaN near 569 nm, 543 nm, 520 nm, and 515 nm has enabled a determination of the branching ratios and transition dipole moments of all 4 states. Radiative lifetimes of 454(32) ns, 479(12) ns, 333(4) ns, and 480(17) ns respectively were measured from an analysis of the fluorescence decay curves, and potential optical pumping approaches for both populating and detecting the parity-violation sensitive 3Δ1 state are proposed. Further experiments using CW laser excitation have enabled the observation of the hyperfine structure of several bands in the gateway 18427.38 (Ω = 0+) to X1Σ+ (v = 0) transition, and analysis of these complex spectra is underway. DK, JB, and TS acknowledge support from NSF CHE-1265885, as do RM, DS, and YK from Pomona College.

Observation of the Forbidden Magnetic Dipole Transition 6{sup 2}P{sub ?} --> 7{sup 2}P{sub ?} in Atomic Thallium

DOE R&D Accomplishments Database

Chu, S.

1976-10-01

A measurement of the 6{sup 2}P{sub ?} --> 7{sup 2}P{sub ?} forbidden magnetic dipole matrix element in atomic thallium is described. A pulsed, linearly polarized dye laser tuned to the transition frequency is used to excite the thallium vapor from the 6{sup 2}P{sub ?} ground state to the 7{sup 2}P{sub ?} excited state. Interference between the magnetic dipole M1 amplitude and a static electric field induced E1 amplitude results in an atomic polarization of the 7{sup 2}P{sub ?} state, and the subsequent circular polarization of 535 nm fluorescence. The circular polarization is seen to be proportional to / as expected, and measured for several transitions between hyperfine levels of the 6{sup 2}P{sub ?} and 7{sup 2}P{sub ?} states. The result is = -(2.11 +- 0.30) x 10{sup -5} parallel bar e parallel bar dirac constant/2mc, in agreement with theory.

Determining the Topology of Integral Membrane Peptides Using EPR Spectroscopy

PubMed Central

Inbaraj, Johnson J.; Cardon, Thomas B.; Laryukhin, Mikhail; Grosser, Stuart M.

2008-01-01

This paper reports on the development of a new structural biology technique for determining the membrane topology of an integral membrane protein inserted into magnetically aligned phospholipid bilayers (bicelles) using EPR spectroscopy. The nitroxide spin probe, 2,2,6,6-tetramethylpiperidine-1-oxyl-4-amino-4-carboxylic acid (TOAC) was attached to the pore-lining transmembrane domain (M2δ) of the nicotinic acetylcholine receptor (AChR) and incorporated into a bicelle. The corresponding EPR spectra revealed hyperfine splittings that were highly dependent on the macroscopic orientation of the bicelles with respect to the static magnetic field. The helical tilt of the peptide can be easily calculated using the hyperfine splittings gleaned from the orientational dependent EPR spectra. A helical tilt of 14° was calculated for the M2δ peptide with respect to the bilayer normal of the membrane, which agrees well with previous 15N solid-state NMR studies. The helical tilt of the peptide was verified by simulating the corresponding EPR spectra using the standardized MOMD approach. This new method is advantageous because: (1) bicelle samples are easy to prepare, (2) the helical tilt can be directly calculated from the orientational-dependent hyperfine splitting in the EPR spectra, and (3) EPR spectroscopy is approximately 1000 fold more sensitive than 15N solid-state NMR spectroscopy; thus, the helical tilt of an integral membrane peptide can be determined with only 100 μg of peptide. The helical tilt can be determined more accurately by placing TOAC spin labels at several positions with this technique. PMID:16848493

Hyperfine state entanglement of spinor BEC and scattering atom

NASA Astrophysics Data System (ADS)

Li, Zhibing; Bao, Chengguang; Zheng, Wei

2018-05-01

Condensate of spin-1 atoms frozen in a unique spatial mode may possess large internal degrees of freedom. The scattering amplitudes of polarized cold atoms scattered by the condensate are obtained with the method of fractional parentage coefficients that treats the spin degrees of freedom rigorously. Channels with scattering cross sections enhanced by the square of the atom number of the condensate are found. Entanglement between the condensate and the propagating atom can be established by scattering. Entanglement entropy is analytically obtained for arbitrary initial states. Our results also give a hint for the establishment of quantum thermal ensembles in the hyperfine space of spin states.

Scrutinizing Al-like 10+51V, 11+53Cr, 12+55Mn, 13+57Fe, 14+59Co, 15+61Ni, and 16+63Cu 1ions for atomic clocks with uncertainties below the 10-19 level

NASA Astrophysics Data System (ADS)

Yu, Yan-mei; Sahoo, B. K.

2016-12-01

We investigate the transition between the fine structure levels of the ground state, 3 p 2P1 /2→3 p 2P3 /2 , of the highly charged Al-like 10+51V, 11+53Cr, 12+55Mn, 13+57Fe, 14+59Co, 15+61Ni, and 16+63Cu ions for frequency standards. To comprehend them as prospective atomic clocks, we determine their transition wavelengths, quality factors, and various plausible systematics during the measurements. Since most of these ions have nuclear spin I =3 /2 , uncertainties due to dominant quadrupole shifts can be evaded in the F =0 hyperfine level of the 3 p 2P3 /2 state. Other dominant systematics such as quadratic Stark and black-body radiation shifts have been evaluated precisely demonstrating the feasibility of achieving high accuracy, below 10-19 fractional uncertainty, atomic clocks using the above transitions. Moreover, relativistic sensitivity coefficients are determined to find out the aptness of these proposed clocks to investigate possible temporal variation of the fine structure constant. To carry out these analysis, a relativistic coupled-cluster method considering Dirac-Coulomb-Breit Hamiltonian along with lower-order quantum electrodynamics interactions is employed and many spectroscopic properties are evaluated. These properties are also of immense interest for astrophysical studies.

Localization of atomic excitation beyond the diffraction limit using electromagnetically induced transparency

NASA Astrophysics Data System (ADS)

Miles, J. A.; Das, Diptaranjan; Simmons, Z. J.; Yavuz, D. D.

2015-09-01

We experimentally demonstrate the localization of excitation between hyperfine ground states of 87Rb atoms to as small as λ /13 -wide spatial regions. We use ultracold atoms trapped in a dipole trap and utilize electromagnetically induced transparency (EIT) for the atomic excitation. The localization is achieved by combining a spatially varying coupling laser (standing wave) with the intensity dependence of EIT. The excitation is fast (150 ns laser pulses) and the dark-state fidelity can be made higher than 94% throughout the standing wave. Because the width of the localized regions is much smaller than the wavelength of the driving light, traditional optical imaging techniques cannot resolve the localized features. Therefore, to measure the excitation profile, we use an autocorrelation-like method where we perform two EIT sequences separated by a time delay, during which we move the standing wave.

Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations

NASA Astrophysics Data System (ADS)

Hsu, Han; Blaha, Peter; Wentzcovitch, Renata M.; Leighton, C.

2010-09-01

With a series of local-density approximation plus Hubbard U calculations, we have demonstrated that for lanthanum cobaltite (LaCoO3) , the electric field gradient at the cobalt nucleus can be used as a fingerprint to identify the spin state of the cobalt ion. Therefore, in principle, the spin state of the cobalt ion can be unambiguously determined from nuclear magnetic resonance spectra. Our calculations also suggest that a crossover from the low-spin to intermediate-spin state in the temperature range of 0-90 K is unlikely, based on the half-metallic band structure associated with isolated IS Co ions, which is incompatible with the measured conductivity.

Lande gJ factors for even-parity electronic levels in the holmium atom

NASA Astrophysics Data System (ADS)

Stefanska, D.; Werbowy, S.; Krzykowski, A.; Furmann, B.

2018-05-01

In this work the hyperfine structure of the Zeeman splitting for 18 even-parity levels in the holmium atom was investigated. The experimental method applied was laser induced fluorescence in a hollow cathode discharge lamp. 20 spectral lines were investigated involving odd-parity levels from the ground multiplet, for which Lande gJ factors are known with high precision, as the lower levels; this greatly facilitated the evaluation of gJ factors for the upper levels. The gJ values for the even-parity levels considered are reported for the first time. They proved to compare fairly well with the values obtained recently in a semi-empirical analysis for the even-parity level system of Ho I.

Structure and nature of manganese(II) imidazole complexes in frozen aqueous solutions.

PubMed

Un, Sun

2013-04-01

A common feature of a large majority of the manganese metalloenzymes, as well as many synthetic biomimetic complexes, is the bonding between the manganese ion and imidazoles. This interaction was studied by examining the nature and structure of manganese(II) imidazole complexes in frozen aqueous solutions using 285 GHz high magnet-field continuous-wave electron paramagnetic resonance (cw-HFEPR) and 95 GHz pulsed electron-nuclear double resonance (ENDOR) and pulsed electron-double resonance detected nuclear magnetic resonance (PELDOR-NMR). The (55)Mn hyperfine coupling and isotropic g values of Mn(II) in frozen imidazole solutions continuously decreased with increasing imidazole concentration. ENDOR and PELDOR-NMR measurements demonstrated that the structural basis for this behavior arose from the imidazole concentration-dependent distribution of three six-coordinate and two four-coordinate species: [Mn(H2O)6](2+), [Mn(imidazole)(H2O)5](2+), [Mn(imidazole)2(H2O)4](2+), [Mn(imidazole)3(H2O)](2+), and [Mn(imidazole)4](2+). The hyperfine and g values of manganese proteins were also fully consistent with this imidazole effect. Density functional theory methods were used to calculate the structures, spin and charge densities, and hyperfine couplings of a number of different manganese imidazole complexes. The use of density functional theory with large exact-exchange admixture calculations gave isotropic (55)Mn hyperfine couplings that were semiquantitative and of predictive value. The results show that the covalency of the Mn-N bonds play an important role in determining not only magnetic spin parameters but also the structure of the metal binding site. The relationship between the isotropic (55)Mn hyperfine value and the number of imidazole ligands provides a quick and easy test for determining whether a protein binds an Mn(II) ion using histidine residues and, if so, how many are involved. Application of this method shows that as much as 40% of the Mn(II) ions in Deinococcus radiodurans are ligated to two histidines (Tabares, L. C.; Un, S. J. Biol. Chem 2013, in press).

Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

NASA Astrophysics Data System (ADS)

Ilisca, Ernest; Ghiglieno, Filippo

2016-09-01

The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main `symmetry-breaking' interactions are brought together. In a typical channel, the electron spin-orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule-solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted `electronic' conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted `nuclear', the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and `continui' of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule-solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures.

Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

PubMed Central

Ghiglieno, Filippo

2016-01-01

The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main ‘symmetry-breaking’ interactions are brought together. In a typical channel, the electron spin–orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule–solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted ‘electronic’ conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted ‘nuclear’, the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and ‘continui’ of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule–solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures. PMID:27703681

Development of a polarized 31Mg+ beam as a spin-1/2 probe for BNMR

NASA Astrophysics Data System (ADS)

Levy, C. D. P.; Pearson, M. R.; Dehn, M. H.; Karner, V. L.; Kiefl, R. F.; Lassen, J.; Li, R.; MacFarlane, W. A.; McFadden, R. M. L.; Morris, G. D.; Stachura, M.; Teigelhöfer, A.; Voss, A.

2016-12-01

A 28 keV beam of 31Mg+ ions was extracted from a uranium carbide, proton-beam-irradiated target coupled to a laser ion source. The ion beam was nuclear-spin polarized by collinear optical pumping on the 2it {S}_{1/2}-2it {P}_{1/2} transition at 280 nm. The polarization was preserved by an extended 1 mT guide field as the beam was transported via electrostatic bends into a 2.5 T longitudinal magnetic field. There the beam was implanted into a single crystal MgO target and the beta decay asymmetry was measured. Both hyperfine ground states were optically pumped with a single frequency light source, using segmentation of the beam energy, which boosted the polarization by approximately 50 % compared to pumping a single ground state. The total decay asymmetry of 0.06 and beam intensity were sufficient to provide a useful spin-1/2 beam for future BNMR experiments. A variant of the method was used previously to optically pump the full Doppler-broadened absorption profile of a beam of 11Be+ with a single-frequency light source.

Coherent Transient Systems Evaluation

DTIC Science & Technology

1993-06-17

europium doped yttrium silicate in collaboration with IBM Almaden Research Center. Research into divalent ion doped crystals as photon gated materials...noise limited model and ignore the non-ideal properties of the medium, nonlinear effects, spatial crosstalk, gating efficiencies, local heating, the...demonstration of the coherent transient continuous optical processor was performed in europium doped yttrium silicate. Though hyperfine split ground

Synthesis, X-ray structure, magnetic resonance, and DFT analysis of a soluble copper(II) phthalocyanine lacking C-H bonds.

PubMed

Moons, Hans; Łapok, Łukasz; Loas, Andrei; Van Doorslaer, Sabine; Gorun, Sergiu M

2010-10-04

The synthesis, crystal structure, and electronic properties of perfluoro-isopropyl-substituted perfluorophthalocyanine bearing a copper atom in the central cavity (F(64)PcCu) are reported. While most halogenated phthalocyanines do not exhibit long-term order sufficient to form large single crystals, this is not the case for F(64)PcCu. Its crystal structure was determined by X-ray analysis and linked to the electronic properties determined by electron paramagnetic resonance (EPR). The findings are corroborated by density functional theory (DFT) computations, which agree well with the experiment. X-band continuous-wave EPR spectra of undiluted F(64)PcCu powder, indicate the existence of isolated metal centers. The electron-withdrawing effect of the perfluoroalkyl (R(f)) groups significantly enhances the complexes solubility in organic solvents like alcohols, including via their axial coordination. This coordination is confirmed by X-band (1)H HYSCORE experiments and is also seen in the solid state via the X-ray structure. Detailed X-band CW-EPR, X-band Davies and Mims ENDOR, and W-band electron spin-echo-detected EPR studies of F(64)PcCu in ethanol allow the determination of the principal g values and the hyperfine couplings of the metal, nitrogen, and fluorine nuclei. Comparison of the g and metal hyperfine values of F(64)PcCu and other PcCu complexes in different matrices reveals a dominant effect of the matrix on these EPR parameters, while variations in the ring substituents have only a secondary effect. The relatively strong axial coordination occurs despite the diminished covalency of the C-N bonds and potentially weakening Jahn-Teller effects. Surprisingly, natural abundance (13)C HYSCORE signals could be observed for a frozen ethanol solution of F(64)PcCu. The (13)C nuclei contributing to the HYSCORE spectra could be identified as the pyrrole carbons by means of DFT. Finally, (19)F ENDOR and easily observable paramagnetic NMR were found to relate well to the DFT computations, revealing negligible isotropic hyperfine (Fermi contact) contributions. The single-site isolation in solution and solid state and the relatively strong coordination of axial ligands, both attributed to the introduction of R(f) groups, are features important for materials and catalyst design.

Development of a sensitive setup for laser spectroscopy studies of very exotic calcium isotopes

NASA Astrophysics Data System (ADS)

Garcia Ruiz, R. F.; Gorges, C.; Bissell, M.; Blaum, K.; Gins, W.; Heylen, H.; Koenig, K.; Kaufmann, S.; Kowalska, M.; Krämer, J.; Lievens, P.; Malbrunot-Ettenauer, S.; Neugart, R.; Neyens, G.; Nörtershäuser, W.; Yordanov, D. T.; Yang, X. F.

2017-04-01

An experimental setup for sensitive high-resolution measurements of hyperfine structure spectra of exotic calcium isotopes has been developed and commissioned at the COLLAPS beam line at ISOLDE, CERN. The technique is based on the radioactive detection of decaying isotopes after optical pumping and state selective neutralization (ROC) (Vermeeren et al 1992 Phys. Rev. Lett. 68 1679). The improvements and developments necessary to extend the applicability of the experimental technique to calcium isotopes produced at rates as low as few ions s-1 are discussed. Numerical calculations of laser-ion interaction and ion-beam simulations were explored to obtain the optimum performance of the experimental setup. Among the implemented features are a multi-step optical pumping region for sensitive measurements of isotopes with hyperfine splitting, a high-voltage platform for adequate control of low-energy ion beams and simultaneous β-detection of neutralized and remaining ions. The commissioning of the experimental setup, and the first online results on neutron-rich calcium isotopes are presented.

High-Resolution Rotational Spectrum, Dunham Coefficients, and Potential Energy Function of NaCl.

PubMed

Cabezas, C; Cernicharo, J; Quintana-Lacaci, G; Peña, I; Agundez, M; Prieto, L Velilla; Castro-Carrizo, A; Zuñiga, J; Bastida, A; Alonso, J L; Requena, A

2016-07-13

We report laboratory spectroscopy for the first time of the J = 1-0 and J = 2-1 lines of Na 35 Cl and Na 37 Cl in several vibrational states. The hyperfine structure has been resolved in both transitions for all vibrational levels, which permit us to predict with high accuracy the hyperfine splitting of the rotational transitions of the two isotopologues at higher frequencies. The new data have been merged with all previous works at microwave, millimeter, and infrared wavelengths and fitted to a series of mass-independent Dunham parameters and to a potential energy function. The obtained parameters have been used to compute a new dipole moment function, from which the dipole moment for infrared transitions up to Δ v = 8 has been derived. Frequency and intensity predictions are provided for all rovibrational transitions up to J = 150 and v = 8, from which the ALMA data of evolved stars can be modeled and interpreted.

Ultrafast Generation of Large Schrodinger Cat States

NASA Astrophysics Data System (ADS)

Johnson, Kale; Neyenhuis, Brian; Wong-Campos, David; Mizrahi, Jonathan; Campbell, Wes; Monroe, Christopher

2014-05-01

Using a series of spin-dependent kicks on a trapped Yb + ion, we create large, entangled, Schrodinger cat states. We prepare the ion in a superposition of its two mf = 0 hyperfine ground states, representing an effective spin-1/2 system. Trapped in a harmonic potential, the ion is illuminated with a specially shaped, 1.5 ns pulse that imparts a momentum kick on the ion with a spin-dependent direction. A fast Pockels cell allows us to change the direction of the spin-dependent kick from each subsequent pulse out of an 80 MHz mode-locked laser. By concatenating a series of these very high fidelity spin-dependent kicks, we separate the ion's wave packet into two, spatially distinct states separated by about 200 recoil momenta and involving about 70 phonons. This method for creating a Schrodinger cat state is not time-limited by the trap frequency, and does not rely on confinement in the Lamb-Dicke regime. This work is supported by grants from the U.S. Army Research Office with funding from the DARPA OLE program, IARPA, and the MURI program; and the NSF Physics Frontier Center at JQI.

Angular Distribution of Hyperfine Magnetic Field in Fe3O4 and Fe66Ni34 from Mössbauer Polarimetry

NASA Astrophysics Data System (ADS)

Szymański, K.; Satuła, D.; Dobrzyński, L.

2004-12-01

Experimental determination of some angular averages of hyperfine field is demonstrated. The averages relates to magnetic structure. Exemplary results of the measurements for Fe3O4 and Fe66Ni34 show that it is possible to obtain valuable information about the field magnitudes and orientations even when distributions of fields are present in the system under study.

[Hyperfine structure analysis in magnetic resonance spectroscopy: from astrophysical measurements towards endogenous biosensors in human tissue].

PubMed

Schröder, Leif

2007-01-01

The hyperfine interaction of two spins is a well studied effect in atomic systems. Magnetic resonance experiments demonstrate that the detectable dipole transitions are determined by the magnetic moments of the constituents and the external magnetic field. Transferring the corresponding quantum mechanics to molecular bound nuclear spins allows for precise prediction of NMR spectra obtained from metabolites in human tissue. This molecular hyperfine structure has been neglected so far in in vivo NMR spectroscopy but contains useful information, especially when studying molecular dynamics. This contribution represents a review of the concept of applying the Breit-Rabi formalism to coupled nuclear spins and discusses the immobilization of different metabolites in anisotropic tissue revealed by 1H NMR spectra of carnosine, phosphocreatine and taurine. Comparison of atomic and molecular spin systems allows for statements on the biological constraints for direct spin-spin interactions. Moreover, the relevance of hyperfine effects on the line shapes of multiplets of indirectly-coupled spin systems with more than two constituents can be predicted by analyzing quantum mechanical parameters. As an example, the superposition of eigenstates of the A MX system of adenosine 5'-triphosphate and its application for better quantification of 31P-NMR spectra will be discussed.

A portable version of the program of nettar and villafranca for the simulation of electron paramagnetic resonance spectra of powders

NASA Astrophysics Data System (ADS)

Soulié, Edgar; Gaugenot, Jacques

1995-04-01

Nettar and Villafranca wrote in the FORTRAN programming language a computer program which simulates the electron paramagnetic resonance (EPR) spectra of powders (Journal of Magnetic Resonance, vol. 64 (1985) pp. 61-65). The spin Hamiltonian which their program can handle includes the Zeeman electronic interaction, the fine interaction up to the sixth order in the electron spin, a general hyperfine interaction, an isotropic nuclear Zeeman term; anisotropic ligand hyperfine terms are treated to first order in perturbation. The above Hamiltonian, without the ligand hyperfine terms, is treated exactly, i.e. the resonance equation for a transition between states labeled i and j is solved numerically: h.ν=Ei(H)-Ej(H).

Fine and hyperfine collisional excitation of C6H by He

NASA Astrophysics Data System (ADS)

Walker, Kyle M.; Lique, François; Dawes, Richard

2018-01-01

Hydrogenated carbon chains have been detected in interstellar and circumstellar media and accurate modelling of their abundances requires collisional excitation rate coefficients with the most abundant species. Among them, the C6H molecule is one of the most abundant towards many lines of sight. Hence, we determined fine and hyperfine-resolved rate coefficients for the excitation of C6H(X2Π) due to collisions with He. We present the first interaction potential energy surface for the C6H-He system, obtained from highly correlated ab initio calculations and characterized by a large anisotropy due to the length of the molecule. We performed dynamical calculations for transitions among the first fine structure levels (up to J = 30.5) of both spin-orbit manifolds of C6H using the close-coupling method, and rate coefficients are determined for temperatures ranging from 5 to 100 K. The largest rate coefficients for even ΔJ transitions conserve parity, while parity-breaking rate coefficients are favoured for odd ΔJ. Spin-orbit changing rate coefficients are several orders of magnitude lower than transitions within a single manifold. State-to-state hyperfine-resolved cross-sections for the first levels (up to J = 13.5) in the Ω = 3/2 spin-orbit manifold are deduced using recoupling techniques. Rate coefficients are obtained and the propensity rule ΔJ = ΔF is seen. These new data will help determine the abundance of C6H in astrophysical environments such as cold dense molecular clouds, star-forming regions and circumstellar envelopes, and will help in the interpretation of the puzzling C6H-/C6H abundance ratios deduced from observations.

Hyperfine Structure and Abundances of Heavy Elements in 68 Tauri (HD 27962)

NASA Astrophysics Data System (ADS)

Martinet, S.; Monier, R.

2017-12-01

HD 27962, also known as 68 Tauri, is a Chemically Peculiar Am star member of the Hyades Open Cluster in the local arm of the Galaxy. We have modeled the high resolution SOPHIE (R=75000) spectrum of 68 Tauri using updated model atmosphere and spectrum synthesis to derive chemical abundances in its atmosphere. In particular, we have studied the effect of the inclusion of Hyperfine Structure of various Baryum isotopes on the determination of the Baryum abundance in 68 Tauri. We have also derived new abundances using updated accurate atomic parameters retrieved from the NIST database.

Collisional Processes Probed by using Resonant Four-Wave Mixing Spectroscopy

NASA Astrophysics Data System (ADS)

McCormack, E. F.; Stampanoni, A.; Hemmerling, B.

2000-06-01

Collisionally-induced decay processes in excited-state nitric oxide (NO) have been measured by using time-resolved two-color, resonant four-wave mixing (TC-RFWM) spectroscopy and polarization spectroscopy (PS). Markedly different time dependencies were observed in the data obtained by using TC-RFWM when compared to PS. Oscillations in the PS signal as a function of delay between the pump and probe laser pulses were observed and it was determined that their characteristics depend very sensitively on laser polarization. Analysis reveals that the oscillations in the decay curves are due to coherent excitation of unresolved hyperfine structure in the A state of NO. A comparison of beat frequencies obtained by taking Fourier transforms of the time data to the predicted hyperfine structure of the A state support this explanation. Further, based on a time-dependent model of PS as a FWM process, the signal’s dependence as a function of time on polarization configuration and excitation scheme can be predicted. By using the beat frequency values, fits of the model results to experimental decay curves for different pressures allows a study of the quenching rate in the A state due to collisional processes. A comparison of the PS data to laser-induced fluorescence decay measurements reveals different decay rates which suggests that the PS signal decay depends on the orientation and alignment of the excited molecules. The different behavior of the decay curves obtained by using TC-RFWM and PS can be understood in terms of the various contributions to the decay as described by the model and this has a direct bearing on which technique is preferable for a given set of experimental parameters.

Antiferromagnetic structure and electronic properties of BaCr2As2 and BaCrFeAs2

NASA Astrophysics Data System (ADS)

Filsinger, Kai A.; Schnelle, Walter; Adler, Peter; Fecher, Gerhard H.; Reehuis, Manfred; Hoser, Andreas; Hoffmann, Jens-Uwe; Werner, Peter; Greenblatt, Martha; Felser, Claudia

2017-05-01

Recent theoretical studies suggest that superconductivity may be found in doped chromium pnictides with crystal structures similar to their iron counterparts. Here, we report a comprehensive study on the magnetic arsenides BaCr2As2 and BaCrFeAs2 (space group I 4 /m m m ), which are possible mother compounds with d4 and d5 electron configurations, respectively. DFT-based calculations of the electronic structure evidence metallic antiferromagnetic ground states for both compounds. By powder neutron diffraction, we confirm for BaCr2As2 a robust ordering in the antiferromagnetic G -type structure at TN=580 K with μCr=1.9 μB . Anomalies in the lattice parameters point to magnetostructural coupling effects. In BaCrFeAs2, the Cr and Fe atoms randomly occupy the transition-metal site and G -type order is found below 265 K with μCr /Fe=1.1 μB . 57Fe Mössbauer spectroscopy demonstrates that only a small ordered moment is associated with the Fe atoms, in agreement with electronic structure calculations leading to μFe˜0 . The temperature dependence of the hyperfine field does not follow that of the total moments. Both compounds are metallic but show large enhancements of the linear specific heat. Electrical transport in BaCrFeAs2 is dominated by the atomic disorder and the partial magnetic disorder of Fe. Our results indicate that Néel-type order is unfavorable for Fe moments and thus it is destabilized with increasing Fe content.

The spectroscopic observation of the CH radical in its a4Sigma(-) state

NASA Technical Reports Server (NTRS)

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

1988-01-01

The first spectroscopic observation of CH in the a 4Sigma(0-) state are reported. The molecule was generated in a discharge-flow system in the reaction betweeen fluorine atoms and methane or between oxygen atoms and acetylene at a total pressure of about 1 Torr. Several resonances associated with the N = 1 - 0 transitions of 4Sigma(-) CH were observed at three separate laser wavelengths, while those for the N = 2 - 1 transition were observed at two wavelengths. Each observed Zeeman component consists of a well-split doublet arising from proton hyperfine structure. The reasons for assigning the observations to CH in its a 4Sigma(-) state are discussed.

Magneto-optical trap for thulium atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sukachev, D.; Sokolov, A.; Chebakov, K.

2010-07-15

Thulium atoms are trapped in a magneto-optical trap using a strong transition at 410 nm with a small branching ratio. We trap up to 7x10{sup 4} atoms at a temperature of 0.8(2) mK after deceleration in a 40-cm-long Zeeman slower. Optical leaks from the cooling cycle influence the lifetime of atoms in the magneto-optical trap which varies between 0.3 and 1.5 s in our experiments. The lower limit for the leaking rate from the upper cooling level is measured to be 22(6) s{sup -1}. The repumping laser transferring the atomic population out of the F=3 hyperfine ground-state sublevel gives amore » 30% increase for the lifetime and the number of atoms in the trap.« less

Hyperfine interactions and electric dipole moments in the [16.0]1.5(v = 6), [16.0]3.5(v = 7), and X2Δ(5/2) states of iridium monosilicide, IrSi.

PubMed

Le, Anh; Steimle, Timothy C; Morse, Michael D; Garcia, Maria A; Cheng, Lan; Stanton, John F

2013-12-19

The (6,0)[16.0]1.5-X(2)Δ(5/2) and (7,0)[16.0]3.5-X(2)Δ(5/2) bands of IrSi have been recorded using high-resolution laser-induced fluorescence spectroscopy. The field-free spectra of the (191)IrSi and (193)IrSi isotopologues were modeled to generate a set of fine, magnetic hyperfine, and nuclear quadrupole hyperfine parameters for the X(2)Δ(5/2)(v = 0), [16.0]1.5(v = 6), and [16.0]3.5 (v = 7) states. The observed optical Stark shifts for the (193)IrSi and (191)IrSi isotopologues were analyzed to produce the permanent electric dipole moments, μ(el), of -0.414(6) D and 0.782(6) D for the X(2)Δ(5/2) and [16.0]1.5 (v = 6) states, respectively. Properties of the X(2)Δ(5/2) state computed using relativistic coupled-cluster methods clearly indicate that electron correlation plays an essential role. Specifically, inclusion of correlation changes the sign of the dipole moment and is essential for achieving good accuracy for the nuclear quadrupole coupling parameter eQq0.

Hyperfine induced transition probabilities from 4{f}^{14}5s5p{}^{3}{{\\rm{P}}}_{0,2}^{o} states in Sm-like ions

NASA Astrophysics Data System (ADS)

Zhou, Fuyang; Li, Jiguang; Qu, Yizhi; Wang, Jianguo

2017-11-01

The hyperfine induced 4{f}145s5p{}3{{{P}}}0,2o-4{f}145{s}2{}1{{{S}}}0 transition probabilities for highly charged Sm-like ions are calculated within the framework of the multiconfiguration Dirac-Hartree-Fock method. Electron correlation, the Breit interaction and quantum electrodynamical effects are taken into account. For ions ranging from Z = 79 to Z=94,4{f}145s5p{}3{{{P}}}0o is the first excited state, and the hyperfine induced transition (HIT) is a dominant decay channel. For the 4{f}145s5p{}3{{{P}}}2o state, the HIT rates of Sm-like ions with Z=82-94 are reported as well as the magnetic dipole (M1) {}3{{{P}}}2o-{}3{{{P}}}1o, the electric quadrupole (E2) {}3{{{P}}}2o-{}3{{{P}}}0,1o, and the magnetic quadrupole (M2) {}3{{{P}}}2o-{}1{{{S}}}0 transition probabilities. It is found that M1 transition from the 4{f}145s5p{}3{{{P}}}2o state is the most important decay channel in this range on Z≥slant 82.

Research and development for a ground-based hydrogen-maser system

NASA Technical Reports Server (NTRS)

1972-01-01

The results of a joint experiment aimed primarily at the determination of the frequency of the H(1) hyperfine transition are reported. The transition frequency value for Cs-133 hyperfine transition is found. The result is the mean of two independent evaluations against the cesium reference, which differ by 0.002 Hz. The one-sigma uncertainty of the value nu sub H is also estimated to be 0.002 Hz. One evaluation is based on wall shift experiments at Harvard University; the other is a result of new wall shift measurement using many storage bulbs of different sizes at the National Bureau of Standards. The experimental procedures and the applied corrections are described. Results for the wall shift and for the frequency of hydrogen are compared with previously published values, and error limits of the experiments are discussed.

Investigation of the Hydantoin Monomer and its Interaction with Water Molecules

NASA Astrophysics Data System (ADS)

Gruet, Sébastien; Perez, Cristobal; Schnell, Melanie

2017-06-01

Hydantoin (Imidazolidine-2,4-dione, C_3H_4N_2O_2) is a five-membered heterocyclic compound of astrobiological interest. This molecule has been detected in carbonaceous chondrites [1], and its formation can rise from the presence of glycolic acid and urea, two prebiotic molecules [2]. The hydrolysis of hydantoin under acidic conditions can also produce glycine [3], an amino acid actively searched for in the interstellar medium. Spectroscopic data of hydantoin is very limited and mostly dedicated to the solid phase. The high resolution study in gas phase is restricted to the work recently published by Ozeki et al. reporting the pure rotational spectra of the ground state and two vibrational states of the molecule in the millimeter-wave region (90-370 GHz)[4]. Using chirped-pulse Fourier-transform microwave (CP-FTMW) spectroscopy, we recorded the jet-cooled rotational spectra of hydantoin with water between 2 to 8 GHz. We observed the ground state of hydantoin monomer and several water complexes with one or two water molecules. All the observed species exhibit a hyperfine structure due to the two nitrogen atoms present in the molecule, which were fully resolved and analyzed. Additional experiments with a ^{18}O enriched water sample were realized to determine the oxygen-atom positions of the water monomers. These experiments yielded accurate structural information on the preferred water binding sites. The observed complexes and the interactions that hold them together, mainly strong directional hydrogen bonds, will be presented and discussed. [1] Shimoyama, A. and Ogasawara, R., Orig. Life Evol. Biosph., 32, 165-179, 2002. DOI:10.1023/A:1016015319112. [2] Menor-Salván, C. and Marín-Yaseli, M.R., Chem. Soc. Rev., 41(16), 5404-5415, 2012. DOI:10.1039/c2cs35060b. [3] De Marcellus P., Bertrand M., Nuevo M., Westall F. and Le Sergeant d'Hendecourt L., Astrobiology. 11(9), 847-854, 2011. DOI:10.1089/ast.2011.0677. [4] Ozeki, H., Miyahara R., Ihara H., Todaka S., Kobayashi K., and Ohishi M., Astron. Astrophys., Forthcoming article (

Crater property in two-particle bound states: When and why

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chow, Chi-Keung

2000-06-01

Crater has shown that, for two particles (with masses m{sub 1} and m{sub 2}) in a Coulombic bound state, the charge distribution is equal to the sum of the two charge distributions obtained by taking m{sub 1}{yields}{infinity} and m{sub 2}{yields}{infinity}, respectively, while keeping the same Coulombic potential. We provide a simple scaling criterion to determine whether an arbitrary Hamiltonian possesses this property. In particular, we show that, for a Coulombic system, fine structure corrections preserve this Crater property while two-particle relativistic corrections and/or hyperfine corrections may destroy it. (c) 2000 American Association of Physics Teachers.

Laser-stimulated electric quadrupole transitions in the molecular hydrogen ion H2+

NASA Astrophysics Data System (ADS)

Korobov, V. I.; Danev, P.; Bakalov, D.; Schiller, S.

2018-03-01

Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. We report the results of the calculations of the rate of laser-induced electric quadrupole transitions between a large set of ro-vibrational states of H2+. The hyperfine and Zeeman structure of the E 2 transition spectrum and the effects of the laser polarization are treated in detail. The treatment is generally applicable to molecules in 2Σ states. We also present the nuclear spin-electron spin-coupling constants, computed with a precision ten times higher than previously obtained.

THE CM-, MM-, AND SUB-MM-WAVE SPECTRUM OF ALLYL ISOCYANIDE AND RADIOASTRONOMICAL OBSERVATIONS IN ORION KL AND THE SgrB2 LINE SURVEYS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haykal, I.; Margulès, L.; Huet, T. R.

2013-11-10

Organic isocyanides have an interesting astrochemistry and some of these molecules have been detected in the interstellar medium (ISM). However, rotational spectral data for this class of compounds are still scarce. We provide laboratory spectra of the four-carbon allyl isocyanide covering the full microwave region, thus allowing a potential astrophysical identification in the ISM. We assigned the rotational spectrum of the two cis (synperiplanar) and gauche (anticlinal) conformations of allyl isocyanide in the centimeter-wave region (4-18 GHz), resolved its {sup 14}N nuclear quadrupole coupling (NQC) hyperfine structure, and extended the measurements into the millimeter and submillimeter-wave (150-900 GHz) ranges formore » the title compound. Rotational constants for all the monosubstituted {sup 13}C and {sup 15}N isotopologues are additionally provided. Laboratory observations are supplemented with initial radioastronomical observations. Following analysis of an extensive dataset (>11000 rotational transitions), accurate ground-state molecular parameters are reported for the cis and gauche conformations of the molecule, including rotational constants, NQC parameters, and centrifugal distortion terms up to octic contributions. Molecular parameters have also been obtained for the two first excited states of the cis conformation, with a dataset of more than 3300 lines. The isotopic data allowed determining substitution and effective structures for the title compound. We did not detect allyl isocyanide either in the IRAM 30 m line survey of Orion KL or in the PRIMOS survey toward SgrB2. Nevertheless, we provided an upper limit to its column density in Orion KL.« less

High-level ab initio studies of NO(X2Π)-O2(X3Σg -) van der Waals complexes in quartet states

NASA Astrophysics Data System (ADS)

Grein, Friedrich

2018-05-01

Geometry optimisations were performed on nine different structures of NO(X2Π)-O2(X3Σg-) van der Waals complexes in their quartet states, using the explicitly correlated RCCSD(T)-F12b method with basis sets up to the cc-pVQZ-F12 level. For the most stable configurations, counterpoise-corrected optimisations as well as extrapolations to the complete basis set (CBS) were performed. The X structure in the 4A‧ state was found to be most stable, with a CBS binding energy of -157 cm-1. The slipped tilted structures with N closer to O2 (Slipt-N), as well as the slipped parallel structure with O of NO closer to O2 (Slipp-O) in 4A″ states have binding energies of about -130 cm-1. C2v and linear complexes are less stable. According to calculated harmonic frequencies, the X isomer is bound. Isotropic hyperfine coupling constants of the complex are compared with those of the monomers.

Modulated magnetic structure of F e3P O7 as seen by 57Fe Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Sobolev, A. V.; Akulenko, A. A.; Glazkova, I. S.; Pankratov, D. A.; Presniakov, I. A.

2018-03-01

The paper reports results of the 57Fe Mössbauer measurements on an F e3P O4O3 powder sample recorded at various temperatures, including the point of magnetic phase transition TN≈163 K . The spectra measured above TN consist of a quadrupole doublet with high quadrupole splitting of Δ300 K≈1.10 mm /s , emphasizing that F e3 + ions are located in crystal positions with a strong electric-field gradient (EFG). To predict the sign and orientation of the main components of the EFG tensor, we calculated the EFG using the density-functional-theory approach. In the temperature range T

Discriminating the structure of exo-2-aminonorbornane using nuclear quadrupole coupling interactions.

PubMed

Écija, Patricia; Cocinero, Emilio J; Lesarri, Alberto; Millán, Judith; Basterretxea, Francisco; Fernández, José A; Castaño, Fernando

2011-04-28

The intrinsic conformational and structural properties of the bicycle exo-2-aminonorbornane have been probed in a supersonic jet expansion using Fourier-transform microwave (FT-MW) spectroscopy and quantum chemical calculations. The rotational spectrum revealed two different conformers arising from the internal rotation of the amino group, exhibiting small (MHz) hyperfine patterns originated by the (14)N nuclear quadrupole coupling interaction. Complementary ab initio (MP2) and DFT (B3LYP and M05-2X) calculations provided comparative predictions for the structural properties, rotational and centrifugal distortion data, hyperfine parameters, and isomerization barriers. Due to the similarity of the rotational constants, the structural assignment of the observed rotamers and the calculation of the torsion angles of the amino group were based on the conformational dependence of the (14)N nuclear quadrupole coupling hyperfine tensor. In the most stable conformation (ss), the two amino N-H bonds are staggered with respect to the adjacent C-H bond. In the second conformer (st), only one of the N-H bonds is staggered and the other is trans. A third predicted conformer (ts) was not detected, consistent with a predicted conformational relaxation to conformer ss through a low barrier of 5.2 kJ mol(-1).

HYPERFINE STRUCTURES AND NUCLEAR MOMENTS OF Lu$sup 176$m, Br$sup 80$, Br$sup 80$m, AND I$sup 132$ (thesis)

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, M.B.

1962-09-01

The method of atomic-beam radiofrequency spectroscopy was used to determine some nuclear and atomic properties of Lu/sup 176m/, Br/sup 80/, Br/sup 80m/, and I/sup 132/. Hyperfine structure me asurements were raade to determine the magnetic dipole interaction constants and the electric quadrupole interaction constants of all these isotopes. Also the nuclear spin and the electronic g/sub J/ factor were measured for Lu/sup 176m/, and the nuclear magnetic dipole moments and the electric quadrupole moments for the isotopes were calculated. All results are listed. 62 references. (auth)

Time-resolved ESR spectra of the α-hydroxybenzyl-amine complex

NASA Astrophysics Data System (ADS)

Kawai, Akio; Kobori, Yasuhiro; Obi, Kinichi

1993-11-01

Time-resolved ESR spectra of the α-hydroxybenzyl radical were measured in benzene and 2-propanol solutions by the photo-dissociation of benzoin. The hyperfine structure (hfs) of α-hydroxybenzyl depends on the solvents. In a benzene solution containing triethylamine, two species with different hyperfine structure appeared simultaneously. As the ratio of intensity for the two species depends on the concentration of triethylamine, one of them is assigned to the bare α-hydroxybenzyl and the other to the 1:1 complex of α-hydroxybenzyl and triethylamine. The equilibrium constant of complex formation was estimated to be about 450 M -1 from the analysis of CIDEP intensities.

Hyperfine Structure in the Pure Rotational Spectrum of 208Pb35Cl

NASA Astrophysics Data System (ADS)

Dewberry, Christopher T.; Grubbs, Garry S., II; Etchison, Kerry C.; Cooke, Stephen A.

2010-06-01

Initially in our laboratory the pure rotational spectrum of the title molecule was studied using a Balle-Flygare Fourier transform microwave spectrometer. Analysis was troublesome and so the spectrum was remeasured using a chirped pulse Fourier transform microwave (CP-FTMW) spectrometer. The correct intensity aspect of the CP-FTMW experiment allowed successful quantum number assignments for the hyperfine structure for the correct isotopologue. Spectroscopic constants have been obtained from a fit to a data set consisting of our measurements combined with those of a prior study on the X_2^2Π3/2 → X_1^2Π_{1/2 fine structure transitions. K. Ziebarth, K. D. Setzer, O. Shestakov and E. H. Fink J. Mol. Spectrosc., 191 108, 1998.

Electronic and Magnetic Structures, Magnetic Hyperfine Fields and Electric Field Gradients in UX3 (X = In, Tl, Pb) Intermetallic Compounds

NASA Astrophysics Data System (ADS)

Khan, Sajid; Yazdani-Kachoei, Majid; Jalali-Asadabadi, Saeid; Farooq, Muhammad Bilal; Ahmad, Iftikhar

2018-02-01

Cubic uranium compounds such as UX3 (X is a non-transition element of groups IIIA or IVA) exhibit highly diverse magnetic properties, including Pauli paramagnetism, spin fluctuation and anti-ferromagnetism. In the present paper, we explore the structural, electronic and magnetic properties as well as the hyperfine fields (HFFs) and electric field gradients (EFGs) with quadrupole coupling constant of UX3 (X = In, Tl, Pb) compounds using local density approximation, Perdew-Burke-Ernzerhof parametrization of generalized gradient approximation (PBE-GGA) including the Hubbard U parameter (GGA + U), a revised version of PBE-GGA that improves equilibrium properties of densely packed solids and their surfaces (PBEsol-GGA), and a hybrid functional (HF-PBEsol). The spin orbit-coupling calculations have been added to investigate the relativistic effect of electrons in these materials. The comparison between the experimental parameters and our calculated structural parameters we confirm the consistency and effectiveness of our theoretical tools. The computed magnetic moments show that magnetic moment increases from indium to lead in the UX3 family, and all these compounds are antiferromagnetic in nature. The EFGs and HFFs, as well as the quadrupole coupling constant of UX3 (X = In, Tl, Pb), are discussed in detail. These properties primarily originate from f and p states of uranium and post-transition sites.

133Cs-NMR study on aligned powder of competing spin chain compound Cs2Cu2Mo3O12

NASA Astrophysics Data System (ADS)

Yagi, A.; Matsui, K.; Goto, T.; Hase, M.; Sasaki, T.

2018-03-01

S = 1/2 competing spin chain compound Cs2Cu2Mo3O12 has two dominant exchange interactions of the nearest neighbouring ferromagnetic J 1 = 93 K and the second nearest neighbouring antiferromagnetic J 2 = +33 K, and is expected to show the nematic Tomonaga-Luttinger liquid (TLL) state under high magnetic field region. The recent theoretical study by Sato et al. has shown that in the nematic TLL state, the spin fluctuations are expected to be highly anisotropic, that is, its transverse component is suppressed. Our previous NMR study on the present system showed that the dominant contribution to nuclear spin relaxation comes from the longitudinal component. In order to conclude that the transverse component of spin fluctuations is suppressed, the knowledge of hyperfine coupling is indispensable. This article is solely devoted to investigate the hyperfine coupling of 133Cs-NMR site to prove that the anisotropic part of hyperfine coupling, which connects the nuclear spin relaxation with the transverse spin fluctuations is considerably large to be A an = +770 Oe/μB.

Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene

NASA Astrophysics Data System (ADS)

Nardali, Ş.; Ucun, F.; Karakaya, M.

2017-11-01

The optimized structures of some radical adducts of 5,5-dimethyl-1-pyrroline N-oxide were computed by different methods on ESR spectra. As trapped radicals, H, N3, NH2, CH3, CCl3, OOH in water and F, OH, CF3, CH2OH, OC2H5 in benzene solutions were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were compared with the corresponding experimental data. The hyperfine coupling constant due to the β proton of the nitroxide radical was seen to be consist with the McConnel's relation αβ = B 0 + B 1cos2θ and, to be effected with the opposite spin density of oxygen nucleus bonded to the nitrogen. It was concluded that in hyperfine calculations the DFT(B3PW91)/LanL2DZ level is superior computational quantum model relative to the used other level. Also, the study has been enriched by the computational of the optimized geometrical parameters, the hyper conjugative interaction energies, the atomic charges and spin densities for all the radical adducts.

Dark state polarizing a nuclear spin in the vicinity of a nitrogen-vacancy center

NASA Astrophysics Data System (ADS)

Wang, Yang-Yang; Qiu, Jing; Chu, Ying-Qi; Zhang, Mei; Cai, Jianming; Ai, Qing; Deng, Fu-Guo

2018-04-01

The nuclear spin in the vicinity of a nitrogen-vacancy (NV) center possesses long coherence time and convenient manipulation assisted by the strong hyperfine interaction with the NV center. It is suggested for the subsequent quantum information storage and processing after appropriate initialization. However, current experimental schemes are either sensitive to the inclination and magnitude of the magnetic field or require thousands of repetitions to achieve successful realization. Here, we propose a method to polarize a 13C nuclear spin in the vicinity of an NV center via a dark state. We demonstrate theoretically and numerically that it is robust to polarize various nuclear spins with different hyperfine couplings and noise strengths.

Polarized negative ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haeberli, W.

1981-04-01

This paper presents a survey of methods, commonly in use or under development, to produce beams of polarized negative ions for injection into accelerators. A short summary recalls how the hyperfine interaction is used to obtain nuclear polarization in beams of atoms. Atomic-beam sources for light ions are discussed. If the best presently known techniques are incorporated in all stages of the source, polarized H/sup -/ and D/sup -/ beams in excess of 10 ..mu..A can probably be achieved. Production of polarized ions from fast (keV) beams of polarized atoms is treated separately for atoms in the H(25) excited statemore » (Lamb-Shift source) and atoms in the H(1S) ground state. The negative ion beam from Lamb-Shift sources has reached a plateau just above 1 ..mu..A, but this beam current is adequate for many applications and the somewhat lower beam current is compensated by other desirable characteristics. Sources using fast polarized ground state atoms are in a stage of intense development. The next sections summarize production of polarized heavy ions by the atomic beam method, which is well established, and by optical pumping, which has recently been demonstrated to yield very large nuclear polarization. A short discussion of proposed ion sources for polarized /sup 3/He/sup -/ ions is followed by some concluding remarks.« less

Hyperfine field and magnetic structure in the B phase of CeCoIn5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Graf, Matthias J; Curro, Nicholas J; Young, Ben - Li

2009-01-01

We re-analyze Nuclear Magnetic Resonance (NMR) spectra observed at low temperatures and high magnetic fields in the field-induced B-phase of CeCoIn{sub 5}. The NMR spectra are consistent with incommensurate antiferromagnetic order of the Ce magnetic moments. However, we find that the spectra of the In(2) sites depend critically on the direction of the ordered moments, the ordering wavevector and the symmetry of the hyperfine coupling to the Ce spins. Assuming isotropic hyperfine coupling, the NMR spectra observed for H {parallel} [100] are consistent with magnetic order with wavevector Q = {pi}(1+{delta}/a, 1/a, 1/c) and Ce moments ordered antiferromagnetically along themore » [100] direction in real space. If the hyperfine coupling has dipolar symmetry, then the NMR spectra require Ce moments along the [001] direction. The dipolar scenario is also consistent with recent neutron scattering measurements that find an ordered moment of 0.15{micro}{sub B} along [001] and Q{sub n} = {pi}(1+{delta}/a, 1+{delta}c, 1/c) with incommensuration {delta} = 0.12 for field H {parallel} [1{bar 1}0]. Using these parameters, we find that the hyperfine field is consistent with both experiments. We speculate that the B phase of CeCoIn{sub 5} represents an intrinsic phase of modulated superconductivity and antiferromagnetism that can only emerge in a highly clean system.« less

Analysis of structure of hyperfine poly(3-hydroxybutyrate) fibers (PHB) for controlled drug delivery

NASA Astrophysics Data System (ADS)

Olkhov, A. A.; Kosenko, R. Yu; Markin, V. S.; Zykova, A. K.; Pantyukhov, P. V.; Karpova, S. G.; Iordanskii, A. L.

2017-12-01

Hyperfine fibers based on biodegradable poly (3-hydroxybutyrate) with encapsulated drug substance (dipyridamol) were obtained by using electrospinning method. Addition of dipyridamol has a significant effect on geometrical shape and structure of microfibers as well as total porosity of fibrous material. Observation of fibers using scanning electron microscopy (SEM) method showed that without or at lower dipyridamol content (<3%) fibers consisted of interleaved ellipsoid and cylindrical fragments. At higher dipyridamol content (3-5%) anomalous ellipsoid structures did not practically form, and fiber’s shape became cylindrical. The totality of morphological and structural characteristics determined the rate of dipyridamol diffusive transports. The simplified model of drug desorption from fibrous matrix was presented. In current work it was showed that the rate-limiting stage of transport was the diffusion of dipyridamol in the bulk of cylindrical fibers.

Observation of eta'c production in gammagamma fusion at CLEO.

PubMed

Asner, D M; Dytman, S A; Mehrabyan, S; Mueller, J A; Nam, S; Savinov, V; Huang, G S; Miller, D H; Pavlunin, V; Sanghi, B; Shibata, E I; Shipsey, I P J; Adams, G S; Chasse, M; Cummings, J P; Danko, I; Napolitano, J; Cronin-Hennessy, D; Park, C S; Park, W; Thayer, J B; Thorndike, E H; Coan, T E; Gao, Y S; Liu, F; Stroynowski, R; Artuso, M; Boulahouache, C; Blusk, S; Butt, J; Dambasuren, E; Dorjkhaidav, O; Haynes, J; Menaa, N; Mountain, R; Muramatsu, H; Nandakumar, R; Redjimi, R; Sia, R; Skwarnicki, T; Stone, S; Wang, J C; Zhang, Kevin; Mahmood, A H; Csorna, S E; Bonvicini, G; Cinabro, D; Dubrovin, M; Bornheim, A; Lipeles, E; Pappas, S P; Shapiro, A; Weinstein, A J; Mahapatra, R; Nelson, H N; Briere, R A; Chen, G P; Ferguson, T; Tatishvili, G; Vogel, H; Watkins, M E; Adam, N E; Alexander, J P; Berkelman, K; Boisvert, V; Cassel, D G; Duboscq, J E; Ecklund, K M; Ehrlich, R; Galik, R S; Gibbons, L; Gittelman, B; Gray, S W; Hartill, D L; Heltsley, B K; Hsu, L; Jones, C D; Kandaswamy, J; Kreinick, D L; Kuznetsov, V E; Magerkurth, A; Mahlke-Krüger, H; Meyer, T O; Patterson, J R; Pedlar, T K; Peterson, D; Pivarski, J; Riley, D; Sadoff, A J; Schwarthoff, H; Shepherd, M R; Sun, W M; Thayer, J G; Urner, D; Wilksen, T; Weinberger, M; Athar, S B; Avery, P; Breva-Newell, L; Potlia, V; Stoeck, H; Yelton, J; Eisenstein, B I; Gollin, G D; Karliner, I; Lowrey, N; Naik, P; Sedlack, C; Selen, M; Thaler, J J; Williams, J; Edwards, K W; Besson, D; Gao, K Y; Gong, D T; Kubota, Y; Li, S Z; Poling, R; Scott, A W; Smith, A; Stepaniak, C J; Urheim, J; Metreveli, Z; Seth, K K; Tomaradze, A; Zweber, P; Arms, K; Eckhart, E; Gan, K K; Gwon, C; Severini, H; Skubic, P

2004-04-09

We report on the observation of the eta(')(c)(2(1)S0), the radial excitation of the eta(c)(1(1)S0) ground state of charmonium, in the two-photon fusion reaction gammagamma-->eta(')(c)-->K(0)(S)K+/-pi(-/+) in 13.6 fb(-1) of CLEO II/II.V data and 13.1 fb(-1) of CLEO III data. We obtain M(eta(')(c))=3642.9+/-3.1(stat)+/-1.5(syst) MeV and M(eta(c))=2981.8+/-1.3(stat)+/-1.5(syst) MeV. The corresponding values of hyperfine splittings between 1S0 and 3S1 states are DeltaM(hf)(1S)=115.1+/-2.0 MeV and DeltaM(hf)(2S)=43.1+/-3.4 MeV. Assuming that the eta(c) and eta(')(c) have equal branching fractions to K(S)Kpi, we obtain Gamma(gammagamma)(eta(')(c))=1.3+/-0.6 keV.

Hyperfine structure and isotope shift of /sup 208/Bi in the 3067-A resonance line

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lamontagne, J.J.

1982-01-01

The hyperfine structure of /sup 208/Bi (I = 5) was measured using the 3067 A spectral line from the 6p/sup 2/7s (/sup 4/P/sub 1/2/) - 6p/sup 3/ (/sup 4/S/sub 3/2/) transition. After production of the isotope at the Princeton University Cyclotron, chemical separation, and mass separation, some 10/sup 12/ atoms were used to produce an absorption spectrum. The monochromator, Czerny-Turner design), had a 9.1 m focal length with a 25 cm diffraction grating used in autocollimation near 63/sup 0/. The spectrum was recorded on photographic plates. Measurements were made of the position of the components. From these the value /supmore » 208/A (/sup 4/P/sub 1/2) = 166 (1.5) mK was obtained. Neglecting hyperfine anomalies this gives /sup 208/A (/sup 4/S/sub 3/2/) = 15.07 (.1). The isotope shift /sup 208/Bi-/sup 208/Bi was measured to be 50.58 (7.5) mK.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herojit Singh, L.; Govindaraj, R., E-mail: govind@igcar.gov.in; Rajagopalan, S.

Mössbauer spectroscopic studies have been carried out at different temperatures across ferromagnetic to paramagnetic transition in Ni{sub 50}Fe{sub 35}Co{sub 15} and the evolution of hyperfine parameters such as centre shift and magnetic hyperfine fields with temperature has been studied. Mössbauer spectrum obtained at 300 K in Ni{sub 50}Fe{sub 35}Co{sub 15} exhibiting fcc crystal structure is a six line pattern with the mean value of the hyperfine field close to 33 Tesla. Ferromagnetic to paramagnetic transition has been observed to occur in this system around 895 K matching with that of magnetization results. Debye temperature of this nickel rich alloy ismore » deduced to be around 470 K matching with that of Ni. Effect of prolonged annealing at 750 K on the magnetic property is also investigated with respect to the thermal stability of the alloy.« less

Measurement of Nitrogen Hyperfine Structure on the 53 CM (562 MHz) Butyronitrile Line

NASA Astrophysics Data System (ADS)

Dewberry, Christopher T.; Grubbs, Garry S. Grubbs, II; Raphelt, Andrew; Cooke, Stephen A.

2009-06-01

Recent improvements to our cavity-based Fourier transform radiofrequency spectrometer will be presented. Amongst other improvements use of Miteq amp, model AMF-6F-00100400-10-10P (0.1 GHz to 4 GHz, 65 dB gain minimum, 1 dB noise figure maximum) together with shielding from an improved Faraday cage have significantly helped us in this regard. Electromagnetic fields within our near-spherical cavity have been modeled and results will be presented. We have been able to easily resolve the nitrogen hyperfine structure on the ^aQ_{0,-1} transition 1_{1,0} ← 1_{1,1} located at 562 MHz. This result will be discussed.

The microwave spectrum of a triplet carbene: HCCN in the X 3Sigma - state

NASA Astrophysics Data System (ADS)

Saito, Shuji; Endo, Yasuki; Hirota, Eizi

1984-02-01

A simple carbene, the HCCN radical, has been identified in the gas phase using a microwave spectroscopic method. The HCCN molecule was generated in a free space absorption cell by the reaction of CH3CN with the microwave discharge products of CF4. Five rotational transitions, each split into three fine structure components, were observed in the region of 110 to 198 GHz. No hyperfine structure was resolved, although some of the observed lines showed broadening. The rotational constant, the centrifugal distortion constant, the spin-spin coupling constant, and the spin-rotation coupling constant were determined with good precision. The observed spectrum is completely consistent with that expected for a linear molecule in a 3Σ state, in agreement with an earlier matrix EPR study of Bernheim et al. [J. Chem. Phys. 43, 196 (1965)].

Generation, Detection and characterization of Gas-Phase Transition Metal containing Molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steimle, Timothy

The objective of this project was to generate, detect, and characterize small, gas-phase, metal containing molecules. In addition to being relevant to high temperature chemical environments (e.g. plasmas and combustion), gas-phase experiments on metal containing molecules serve as the most direct link to a molecular-level theoretical model for catalysis. Catalysis (i.e. the addition of a small about of recoverable material to control the rate and direction of a chemical reaction) is critical to the petroleum and pharmaceutical industries as well as environmental remediation. Currently, the majority of catalytic materials are based on very expensive metals such as platinum (Pt), palladiummore » (Pd), iridium (Ir,) rhenium (Re), and rhodium (Rh). For example, the catalyst used for converting linear hydrocarbon molecules (e.g. hexane) to cyclic molecules (e.g. cyclohexane) is a mixture of Pt and Re suspended on alumina. It enables straight chain alkanes to be converted into branched-chain alkanes, cyclohexanes and aromatic hydrocarbons which are used, amongst other things, to enhance the octane number of petrol. A second example is the heterogeneous catalysis used in automobile exhaust systems to: a) decrease nitrogen oxide; b) reduce carbon monoxide; and c) oxidize unburned hydrocarbons. The exhaust is vented through a high-surface area chamber lined with Pt, Pd, and Rh. For example, the carbon monoxide is catalytically converted to carbon dioxide by reaction with oxygen. The research results from this work have been published in readily accessible journals1-28. The ground and excited electronic state properties of small metal containing molecules that we determine were: a) electronic state distributions and lifetimes, b) vibrational frequencies, c) bond lengths and angles, d) hyperfine interactions, e) permanent electric dipole moments, mel, and f) magnetic dipoles, μ m. In general terms, μ el, gives insight into the charge distribution and mm into the number and nature of the unpaired electrons. Analysis of the hyperfine interactions (i.e. Fermi-contact, nuclear electric quadrupole, etc.) is particularly insightful because it results from the interaction of nuclei with non-zero spin and the chemically important valence electrons. The bulk of the spectroscopic techniques used in these studies exploit the sensitivity of laser induced fluorescence (LIF) detection. The spectroscopic schemes employed include: a) cw and pulsed laser field-free(FF) excitation and dispersed LIF (DLIF); b) optical Stark; c) optical Zeeman; d) pump/probe microwave double resonance (PPMODR); e) fluorescence lifetimes, and f) resonant and non-resonant two-photon ionization TOF mass spectrometry. Vibrational spacing, force constants and electronic states distributions are derived from the analysis of pulsed dye laser excitation and DLIF spectra. Geometric structure (bond lengths and angles) and hyperfine parameters are derived from the analysis of cw-laser LIF and PPMODR spectra. Permanent electric dipole moments, mel,, and magnetic dipole moments, mm, are derived from the analysis of optical Stark and Zeeman spectra, respectively. Transition moments are derived from the analysis of radiative lifetimes. A supersonic molecular beam sample of these ephemeral molecules is generated by skimming the products of either a laser ablation/reaction source or a d.c. discharge source.« less

Transient nutation electron spin resonance spectroscopy on spin-correlated radical pairs: A theoretical analysis on hyperfine-induced nuclear modulations

NASA Astrophysics Data System (ADS)

Weber, Stefan; Kothe, Gerd; Norris, James R.

1997-04-01

The influence of anisotropic hyperfine interaction on transient nutation electron paramagnetic resonance (EPR) of light-induced spin-correlated radical pairs is studied theoretically using the density operator formalism. Analytical expressions for the time evolution of the transient EPR signal during selective microwave excitation of single transitions are derived for a model system comprised of a weakly coupled radical pair and one hyperfine-coupled nucleus with I=1/2. Zero-quantum electron coherence and single-quantum nuclear coherence are created as a result of the sudden light-induced generation of the radical pair state from a singlet-state precursor. Depending on the relative sizes of the nuclear Zeeman frequency and the secular and pseudo-secular parts of the hyperfine coupling, transitions between levels with different nuclear spin orientations are predicted to modulate the time-dependent EPR signal. These modulations are in addition to the well-known transient nutations and electron zero-quantum precessions. Our calculations provide insight into the mechanism of recent experimental observations of coherent nuclear modulations in the time-resolved EPR signals of doublets and radical pairs. Two distinct mechanisms of the modulations are presented for various microwave magnetic field strengths. The first modulation scheme arises from electron and nuclear coherences initiated by the laser excitation pulse and is "read out" by the weak microwave magnetic field. While the relative modulation depth of these oscillations with respect to the signal intensity is independent of the Rabi frequency, ω1, the frequencies of this coherence phenomenon are modulated by the effective microwave amplitude and determined by the nuclear Zeeman interaction and hyperfine coupling constants as well as the electron-electron spin exchange and dipolar interactions between the two radical pair halves. In a second mechanism the modulations are both created and detected by the microwave radiation. Here, the laser pulse merely defines the beginning of the microwave-induced coherent time evolution. This second mechanism appears the most consistent with current experimental observations.

Hyperfine-resolved transition frequency list of fundamental vibration bands of H35Cl and H37Cl

NASA Astrophysics Data System (ADS)

Iwakuni, Kana; Sera, Hideyuki; Abe, Masashi; Sasada, Hiroyuki

2014-12-01

Sub-Doppler resolution spectroscopy of the fundamental vibration bands of H35Cl and H37Cl has been carried out from 87.1 to 89.9 THz. We have determined the absolute transition frequencies of the hyperfine-resolved R(0) to R(4) transitions with a typical uncertainty of 10 kHz. We have also yielded six molecular constants for each isotopomer in the vibrational excited state, which reproduce the determined frequencies with a standard deviation of about 10 kHz.

An EPR investigation of the dynamic Jahn-Teller effect in SrCl2:y(2 plus) and SrCl2:Sc(2 plus)

NASA Technical Reports Server (NTRS)

Herrington, J. R.; Estle, T. L.; Boatner, L. A.

1972-01-01

EPR spectra have been observed for SrCl2:Y(2+) and SrCl2:Sc(2+) at liquid helium temperatures. At 1.2 K the spectra were dominated by anisotropic hyperfine patterns whose lineshapes and angular dependences were explained using second order solutions of the effective Hamiltonian for an isolated 2Eg state split by large random internal strains. Pronounced asymmetries in some of the strin produced lineshapes for Srcl2:Sc(2+) are shown to result from second order terms in the solution of the effective Hamiltonian. Coexisting with the anisotropic hyperfine patterns are weak nearly isotropic hyperfine patterns with typical lineshapes. Variations in the apparent intensity of lines in these weak hyperfine patterns as functions of the applied magnetic field direction and temperature imply that these lines result from averaging by vibronic relaxation of a portion of the anisotropic pattern. The effective Hamiltonian parameters for SrCl2:La(2+), SrCl2:y(2+), and SrCl2:SC(2+) are analyzed in terms of crystal field theory modified to include a dynamic Jahn-Teller effect.

Laser cooling at resonance

NASA Astrophysics Data System (ADS)

Yudkin, Yaakov; Khaykovich, Lev

2018-05-01

We show experimentally that three-dimensional laser cooling of lithium atoms on the D2 line is possible when the laser light is tuned exactly to resonance with the dominant atomic transition. Qualitatively, it can be understood by applying simple Doppler cooling arguments to the specific hyperfine structure of the excited state of lithium atoms, which is both dense and inverted. However, to build a quantitative theory, we must resolve to a full model which takes into account both the entire atomic structure of all 24 Zeeman sublevels and the laser light polarization. Moreover, by means of Monte Carlo simulations, we show that coherent processes play an important role in showing consistency between the theory and the experimental results.

Polaron spin echo envelope modulations in an organic semiconducting polymer

DOE PAGES

Mkhitaryan, V. V.; Dobrovitski, V. V.

2017-06-01

Here, we present a theoretical analysis of the electron spin echo envelope modulation (ESEEM) spectra of polarons in semiconducting π -conjugated polymers. We show that the contact hyperfine coupling and the dipolar interaction between the polaron and the proton spins give rise to different features in the ESEEM spectra. Our theory enables direct selective probe of different groups of nuclear spins, which affect the polaron spin dynamics. Namely, we demonstrate how the signal from the distant protons (coupled to the polaron spin via dipolar interactions) can be distinguished from the signal coming from the protons residing on the polaron sitemore » (coupled to the polaron spin via contact hyperfine interaction). We propose a method for directly probing the contact hyperfine interaction, that would enable detailed study of the polaron orbital state and its immediate environment. Lastly, we also analyze the decay of the spin echo modulation, and its connection to the polaron transport.« less

Detection of Interstellar HC5O in TMC-1 with the Green Bank Telescope

NASA Astrophysics Data System (ADS)

McGuire, Brett A.; Burkhardt, Andrew M.; Shingledecker, Christopher N.; Kalenskii, Sergei V.; Herbst, Eric; Remijan, Anthony J.; McCarthy, Michael C.

2017-07-01

We report the detection of the carbon-chain radical HC5O for the first time in the interstellar medium toward the cold core TMC-1 using the 100 m Green Bank Telescope. We observe four hyperfine components of this radical in the J=17/2\\to 15/2 rotational transition that originates from the {}2{{{\\Pi }}}1/2 fine structure level of its ground state and calculate an abundance of n/{n}{H2}=1.7× {10}-10, assuming an excitation temperature of {T}{ex}=7 K. No indication of HC3O, HC4O, or HC6O, is found in these or archival observations of the source, while we report tentative evidence for HC7O. We compare calculated upper limits and the abundance of HC5O to predictions based on (1) the abundance trend of the analogous HC n N family in TMC-1 and (2) a gas-grain chemical model. We find that the gas-grain chemical model well reproduces the observed abundance of HC5O, as well as the upper limits of HC3O, HC6O, and HC7O, but HC4O is overproduced. The prospects for astronomical detection of both shorter and longer HC n O chains are discussed.

Hyperfine Quantum Beat Spectroscopy of the Cs 8p level with Pulsed Pump-Probe Technique

NASA Astrophysics Data System (ADS)

Bayram, Burcin; Popov, Oleg; Kelly, Stephen; Boyle, Patrick; Salsman, Andrew

2013-05-01

Quantum beats arising from the hyperfine interaction were measured in a three-level excitation (lambda) scheme: pump for the 6s2S1 / 2 --> 8p2P3 / 2 and stimulated emission pump (probe) for the 8p2P3 / 2 --> 5d2D5 / 2 transitions of atomic cesium. In the technique, pump laser instantaneously excites the hot atomic vapor and creates anisotropy in the 8p2P3 / 2 level, and probe laser comes after some time delay. Delaying the probe time allows us to map out the motion of the polarized atoms like a stroboscope. According to the observed evolution of the hyperfine structure dependent parameters, e.g. alignment and atomic polarization, by delaying the arrival time of the stimulated emission pump laser (SEP), precise values of the magnetic dipole and electric quadrupole coefficients are obtained with an improved precision over previous results. The usefulness of the PUMP-SEP excitation scheme for the polarization hyperfine quantum beat measurements without complications from the Doppler effect will also be discussed. The financial support of the Research Corporation under the Grant number CC7133 and MiamiUniversity, College of the Arts and Sciences are acknowledged.

The 57Fe hyperfine interactions in human liver ferritin and its iron-polymaltose analogues: the heterogeneous iron core model

NASA Astrophysics Data System (ADS)

Oshtrakh, M. I.; Alenkina, I. V.; Semionkin, V. A.

2016-12-01

Human liver ferritin and its iron-polymaltose pharmaceutical analogues Ferrum Lek, Maltofer® and Ferrifol® were studied using Mössbauer spectroscopy at 295 and 90 K. The Mössbauer spectra were fitted on the basis of a new model of heterogeneous iron core structure using five quadrupole doublets. These components were related to the corresponding more or less close-packed iron core layers/regions demonstrating some variations in the 57Fe hyperfine parameters for the studied samples.

Laboratory rotational spectroscopy of cyano substituted polycyclic aromatic hydrocarbons

NASA Astrophysics Data System (ADS)

McNaughton, Don; Jahn, Michaela K.; Travers, Michael J.; Wachsmuth, Dennis; Godfrey, Peter D.; Grabow, Jens-Uwe

2018-06-01

The rotational spectra of the four cyano substituted polycyclic aromatic hydrocarbon (PAH) molecules 1-cyanonaphthalene, 2-cyanonaphthalene, 9-cyanoanthracene, and 9-cyanophenanthrene have been recorded in molecular expansions using a Stark-modulated millimetre-wave spectrometer and a Fourier transform microwave spectrometer in the centimetre-wave region. The spectra have been assigned and fitted to provide molecular constants and quadrupole hyperfine constants of sufficient accuracy to enable complete hyperfine structure line predictions for interstellar searches. The data may provide a route into detection of small PAHs in the interstellar medium.

Electrical detection of nuclear spins in organic light-emitting diodes

NASA Astrophysics Data System (ADS)

Malissa, H.; Kavand, M.; Waters, D. P.; Lupton, J. M.; Vardeny, Z. V.; Saam, B.; Boehme, C.

2014-03-01

We present pulsed combined electrically detected electron paramagnetic and nuclear magnetic resonance experiments on MEH-PPV OLEDs. Spin dynamics in these structures are governed by hyperfine interactions between charge carriers and the surrounding hydrogen nuclei, which are abundant in these materials. Hyperfine coupling has been observed by monitoring the device current during coherent spin excitation. Electron spin echoes (ESEs) are detected by applying one additional readout pulse at the time of echo formation. This allows for the application of high-resolution spectroscopy based on ESE detection, such as electron spin echo envelope modulation (ESEEM) and electron nuclear double resonance (ENDOR) available for electrical detection schemes. We conduct electrically detected ESEEM and ENDOR experiments and show how hyperfine interactions in MEH-PPV with and without deuterated polymer side groups can be observed by device current measurements. We acknowledge support by the Department of Energy, Office of Basic Energy Sciences under Award #DE-SC0000909.

Structural and magnetic properties of FeCoC system obtained by mechanical alloying

NASA Astrophysics Data System (ADS)

Rincón Soler, A. I.; Rodríguez Jacobo, R. R.; Medina Barreto, M. H.; Cruz-Muñoz, B.

2017-11-01

Fe96-XCoXC4 (x = 0, 10, 20, 30, 40 at. %) alloys were obtained by mechanical alloying of Fe, C and Co powders using high-energy milling. The structural and magnetic properties of the alloy system were analyzed by X-ray diffraction, Scanning Electron Microscopy (SEM), Vibrating Sample Magnetometer (VSM) and Mössbauer Spectrometry at room temperature. The X-ray diffraction patterns showed a BCC-FeCoC structure phase for all samples, as well as a lattice parameter that slightly decreases with Co content. The saturation magnetization and coercive field were analyzed as a function of Co content. The Mössbauer spectra were fitted with a hyperfine magnetic field distribution showing the ferromagnetic behavior and the disordered character of the samples. The mean hyperfine magnetic field remained nearly constant (358 T) with Co content.

Where's water? The many binding sites of hydantoin.

PubMed

Gruet, Sébastien; Pérez, Cristóbal; Steber, Amanda L; Schnell, Melanie

2018-02-21

Prebiotic hydantoin and its complexes with one and two water molecules are investigated using high-resolution broadband rotational spectroscopy in the 2-8 GHz frequency range. The hyperfine structure due to the nuclear quadrupole coupling of the two 14 N atoms is analysed for the monomer and the complexes. This characteristic hyperfine structure will support a definitive assignment from low frequency radioastronomy data. Experiments with H 2 18 O provide accurate experimental information on the preferred binding sites of water, which are compared with quantum-chemically calculated coordinates. In the 2-water complexes, the water molecules bind to hydantoin as a dimer instead of individually, indicating the strong water-water interactions. This information provides first insight on how hydantoin interacts with water on the molecular level.

Magnetic interactions in equi-atomic rare-earth intermetallic alloys RScGe (R = Ce, Pr, Nd and Gd) studied by time differential perturbed angular correlation spectroscopy and ab initio calculations.

PubMed

Mishra, S N

2009-03-18

Applying the time differential perturbed angular correlation (TDPAC) technique we have measured electric and magnetic hyperfine fields of the (111)Cd impurity in equi-atomic rare-earth intermetallic alloys RScGe (R = Ce, Pr and Gd) showing antiferro- and ferromagnetism with unusually high ordering temperatures. The Cd nuclei occupying the Sc site show high magnetic hyperfine fields with saturation values B(hf)(0) = 21 kG, 45 kG and 189 kG in CeScGe, PrScGe and GdScGe, respectively. By comparing the results with the hyperfine field data of Cd in rare-earth metals and estimations from the RKKY model, we find evidence for the presence of additional spin density at the probe nucleus, possibly due to spin polarization of Sc d band electrons. The principal electric field gradient component V(zz) in CeScGe, PrScGe and GdScGe has been determined to be 5.3 × 10(21) V m(-2), 5.5 × 10(21) V m(-2) and 5.6 × 10(21) V m(-2), respectively. Supplementing the experimental measurements, we have carried out ab initio calculations for pure and Cd-doped RScGe compounds with R = Ce, Pr, Nd and Gd using the full potential linearized augmented plane wave (FLAPW) method based on density functional theory (DFT). From the total energies calculated with and without spin polarization we find ferrimagnetic ground states for CeScGe and PrScGe while NdScGe and GdScGe are ferromagnetic. In addition, we find a sizable magnetic moment at the Sc site, increasing from ≈0.10 μ(B) in CeScGe to ≈0.3 μ(B) in GdScGe, confirming the spin polarization of Sc d band electrons. The calculated electric field gradient and magnetic hyperfine fields of the Cd impurity closely agree with the experimental values. We believe spin polarization of Sc 3d band electrons, strongly hybridized with spin polarized 5d band electrons of the rare-earth, enables a long range Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between RE 4f moments which in turn leads to high magnetic ordering temperatures in RScGe compounds.

Probing the coordination environment of Ti(3+) ions coordinated to nitrogen-containing Lewis bases.

PubMed

Morra, E; Maurelli, S; Chiesa, M; Van Doorslaer, S

2015-08-28

Multi-frequency continuous-wave and pulsed EPR techniques are employed to investigate the coordination of nitrogen-containing ligands to Ti(3+)-chloro complexes. Frozen solutions of TiCl3 and TiCl3(Py)3 dissolved in nitrogen-containing solvents have been investigated together with the TiCl3(Py)3 solid-state complex. For these different systems, the hyperfine and nuclear quadrupole data of Ti(3+)-bound (14)N nuclei are reported and discussed in the light of DFT computations, allowing for a detailed description of the microscopic structure of these systems.

Interaction-induced decay of a heteronuclear two-atom system

PubMed Central

Xu, Peng; Yang, Jiaheng; Liu, Min; He, Xiaodong; Zeng, Yong; Wang, Kunpeng; Wang, Jin; Papoular, D. J.; Shlyapnikov, G. V.; Zhan, Mingsheng

2015-01-01

Two-atom systems in small traps are of fundamental interest for understanding the role of interactions in degenerate cold gases and for the creation of quantum gates in quantum information processing with single-atom traps. One of the key quantities is the inelastic relaxation (decay) time when one of the atoms or both are in a higher hyperfine state. Here we measure this quantity in a heteronuclear system of 87Rb and 85Rb in a micro optical trap and demonstrate experimentally and theoretically the presence of both fast and slow relaxation processes, depending on the choice of the initial hyperfine states. This experimental method allows us to single out a particular relaxation process thus provides an extremely clean platform for collisional physics studies. Our results have also implications for engineering of quantum states via controlled collisions and creation of two-qubit quantum gates. PMID:26199051

Spin-Orbit Qubits of Rare-Earth-Metal Ions in Axially Symmetric Crystal Fields

NASA Astrophysics Data System (ADS)

Bertaina, S.; Shim, J. H.; Gambarelli, S.; Malkin, B. Z.; Barbara, B.

2009-11-01

Contrary to the well-known spin qubits, rare-earth-metal qubits are characterized by a strong influence of crystal field due to large spin-orbit coupling. At low temperature and in the presence of resonance microwaves, it is the magnetic moment of the crystal-field ground state which nutates (for several μs) and the Rabi frequency ΩR is anisotropic. Here, we present a study of the variations of ΩR(H→0) with the magnitude and direction of the static magnetic field H→0 for the odd Er167 isotope in a single crystal CaWO4:Er3+. The hyperfine interactions split the ΩR(H→0) curve into eight different curves which are fitted numerically and described analytically. These “spin-orbit qubits” should allow detailed studies of decoherence mechanisms which become relevant at high temperature and open new ways for qubit addressing using properly oriented magnetic fields.

Spin-orbit qubits of rare-earth-metal ions in axially symmetric crystal fields.

PubMed

Bertaina, S; Shim, J H; Gambarelli, S; Malkin, B Z; Barbara, B

2009-11-27

Contrary to the well-known spin qubits, rare-earth-metal qubits are characterized by a strong influence of crystal field due to large spin-orbit coupling. At low temperature and in the presence of resonance microwaves, it is the magnetic moment of the crystal-field ground state which nutates (for several micros) and the Rabi frequency Omega(R) is anisotropic. Here, we present a study of the variations of Omega(R)(H(0)) with the magnitude and direction of the static magnetic field H(0) for the odd 167Er isotope in a single crystal CaWO(4):Er(3+). The hyperfine interactions split the Omega(R)(H(0)) curve into eight different curves which are fitted numerically and described analytically. These "spin-orbit qubits" should allow detailed studies of decoherence mechanisms which become relevant at high temperature and open new ways for qubit addressing using properly oriented magnetic fields.

Inductively guided circuits for ultracold dressed atoms

PubMed Central

Sinuco-León, German A.; Burrows, Kathryn A.; Arnold, Aidan S.; Garraway, Barry M.

2014-01-01

Recent progress in optics, atomic physics and material science has paved the way to study quantum effects in ultracold atomic alkali gases confined to non-trivial geometries. Multiply connected traps for cold atoms can be prepared by combining inhomogeneous distributions of DC and radio-frequency electromagnetic fields with optical fields that require complex systems for frequency control and stabilization. Here we propose a flexible and robust scheme that creates closed quasi-one-dimensional guides for ultracold atoms through the ‘dressing’ of hyperfine sublevels of the atomic ground state, where the dressing field is spatially modulated by inductive effects over a micro-engineered conducting loop. Remarkably, for commonly used atomic species (for example, 7Li and 87Rb), the guide operation relies entirely on controlling static and low-frequency fields in the regimes of radio-frequency and microwave frequencies. This novel trapping scheme can be implemented with current technology for micro-fabrication and electronic control. PMID:25348163

Theoretical Studies of the Electron Paramagnetic Resonance Parameters and Local Structure for VO2+ in Oxyfluoroborate Glasses

NASA Astrophysics Data System (ADS)

Zhang, Huaming; Yu, Xiaopeng; Xiao, Wenbo

2017-12-01

The electron paramagnetic resonance parameters (g factors g ‖, g ⊥ and hyperfine structure constants A ‖, A ⊥) of a tetragonal V4+ center in oxyfluoroborate glasses (20Li2O-10Li2F2-70B2O3) are theoretically investigated by using the perturbation formulas for a 3d1 ion in tetragonally compressed octahedra. The calculated results are in good agreement with the experimental data. Local structure parameters of [VO6]8- clusters are obtained from the calculation (i.e., R‖ ≈ 1.74 Å and R⊥ ≈ 1.985 Å for the metal-ligand distances parallel and perpendicular to the C4 axis, respectively). It is shown that the local structure around the V4+ ion possesses a compressed tetragonal distortion along C 4 axis. The signs of the hyperfine structure constants A‖ and A ⊥ for V4+ centers in oxyfluoroborate glasses were also suggested in the discussion.

Radiative improvement of the lattice nonrelativistic QCD action using the background field method and application to the hyperfine splitting of quarkonium states.

PubMed

Hammant, T C; Hart, A G; von Hippel, G M; Horgan, R R; Monahan, C J

2011-09-09

We present the first application of the background field method to nonrelativistic QCD (NRQCD) on the lattice in order to determine the one-loop radiative corrections to the coefficients of the NRQCD action in a manifestly gauge-covariant manner. The coefficients of the σ·B term in the NRQCD action and the four-fermion spin-spin interaction are computed at the one-loop level; the resulting shift of the hyperfine splitting of bottomonium is found to bring the lattice predictions in line with experiment.

High-resolution sub-Doppler infrared spectroscopy of atmospherically relevant Criegee precursor CH2I radicals: CH2 stretch vibrations and "charge-sloshing" dynamics

NASA Astrophysics Data System (ADS)

Kortyna, A.; Lesko, D. M. B.; Nesbitt, D. J.

2018-05-01

The combination of a pulsed supersonic slit-discharge source and single-mode difference frequency direct absorption infrared spectroscopy permit first high resolution infrared study of the iodomethyl (CH2I) radical, with the CH2I radical species generated in a slit jet Ne/He discharge and cooled to 16 K in the supersonic expansion. Dual laser beam detection and collisional collimation in the slit expansion yield sub-Doppler linewidths (60 MHz), an absolute frequency calibration of 13 MHz, and absorbance sensitivities within a factor of two of the shot-noise limit. Fully rovibrationally resolved direct absorption spectra of the CH2 symmetric stretch mode (ν2) are obtained and fitted to a Watson asymmetric top Hamiltonian with electron spin-rotation coupling, providing precision rotational constants and spin-rotation tensor elements for the vibrationally excited state. Analysis of the asymmetric top rotational constants confirms a vibrationally averaged planar geometry in both the ground- and first-excited vibrational levels. Sub-Doppler resolution permits additional nuclear spin hyperfine structures to be observed, with splittings in excellent agreement with microwave measurements on the ground state. Spectroscopic data on CH2I facilitate systematic comparison with previous studies of halogen-substituted methyl radicals, with the periodic trends strongly correlated with the electronegativity of the halogen atom. Interestingly, we do not observe any asymmetric CH2 stretch transitions, despite S/N ≈ 25:1 on strongest lines in the corresponding symmetric CH2 stretch manifold. This dramatic reversal of the more typical 3:1 antisymmetric/symmetric CH2 stretch intensity ratio signals a vibrational transition moment poorly described by simple "bond-dipole" models. Instead, the data suggest that this anomalous intensity ratio arises from "charge sloshing" dynamics in the highly polar carbon-iodine bond, as supported by ab initio electron differential density plots and indeed consistent with observations in other halomethyl radicals and protonated cluster ions.

Rotational spectroscopic study of carbonyl sulfide solvated with hydrogen molecules.

PubMed

Michaud, Julie M; Jäger, Wolfgang

2008-10-14

Rotational spectra of small-sized (H(2))(N)-OCS clusters with N = 2-7 were measured using a pulsed-jet Fourier transform microwave spectrometer. These include spectra of pure (para-H(2))(N)-OCS clusters, pure (ortho-H(2))(N)-OCS clusters, and mixed ortho-H(2) and para-H(2) containing clusters. The rotational lines of ortho-H(2) molecules containing clusters show proton spin-proton spin hyperfine structure, and the pattern evolves as the number of ortho-H(2) molecules in the cluster increases. Various isotopologues of the clusters were investigated, including those with O(13)CS, OC(33)S, OC(34)S, and O(13)C(34)S. Nuclear quadrupole hyperfine structures of rotational transitions were observed for (33)S (nuclear spin quantum number I = 3/2) containing isotopologues. The (33)S nuclear quadrupole coupling constants are compared to the corresponding constant of the OCS monomer and those of the He(N)-OCS clusters. The assignment of the number of solvating hydrogen molecules N is supported by the analyses of the proton spin-proton spin hyperfine structures of the mixed clusters, the dependence of line intensities on sample conditions (pressure and concentrations), and the agreement of the (para-H(2))(N)-OCS and (ortho-H(2))(N)-OCS rotational constants with those from a previous infrared study [J. Tang and A. R. W. McKellar, J. Chem. Phys. 121, 3087 (2004)].

Structure and magnetic behaviors of melt-spun SmFeSiB ribbons and their nitrides

NASA Astrophysics Data System (ADS)

Luo, Y.; Zhang, K.; Li, K. S.; Yu, D. B.; Ling, J. J.; Men, K.; Dou, Q. Y.; Yan, W. L.; Xie, J. J.; Yang, Y. F.

2016-05-01

SmFe9.3+xSi0.2B0.1 (x=0, 0.5, 1.0) ribbons and their nitrides were prepared by melt-spinning, followed by annealing and subsequent nitriding. The structure and magnetic properties have been investigated by means of powder X-ray diffraction, vibrating sample magnetometer and Mossbauer spectroscopy. Rietveld analysis shows that the augment of Fe content gives rise to an increase of the c/a ratio and cell volume. The increasing amount of Fe atoms occupying the 2e sites results in the change of initial structure. It is indicated that the isomer shift of 3g and 6l atom remains quasi-constant while the 2e atom shows a noticeable increase with the increase of iron content, which further conforms the preferential occupation of excessive Fe atoms at this site. Consistent with Tc, the mean hyperfine field 〈Bhf〉 has the highest value of 25.7 T when x=0.5. The hyperfine fields at different Fe sites follow the order H2e>H3g>H6l. The highest curie temperature of 477.68 K and the hyperfine field of 25.7 T in the as-quenched ribbons were obtained when x=0.5. Meanwhile, the highest magnetic properties of Hcj=4.31 kOe, (BH)m=3.5 MGOe in the nitride powders were found.

Structures and Binding Energies of the Naphthalene Dimer in Its Ground and Excited States.

PubMed

Dubinets, N O; Safonov, A A; Bagaturyants, A A

2016-05-05

Possible structures of the naphthalene dimer corresponding to local energy minima in the ground and excited (excimer) electronic states are comprehensively investigated using DFT-D and TDDFT-D methods with a special accent on the excimer structures. The corresponding binding and electronic transition energies are calculated, and the nature of the electronic states in different structures is analyzed. Several parallel (stacked) and T-shaped structures were found in both the ground and excited (excimer) states in a rather narrow energy range. The T-shaped structure with the lowest energy in the excited state exhibits a marked charge transfer from the upright molecule to the base one.

Atoms and Molecules Interacting with Light

NASA Astrophysics Data System (ADS)

van der Straten, Peter; Metcalf, Harold

2016-02-01

Part I. Atom-Light Interaction: 1. The classical physics pathway; Appendix 1.A. Damping force on an accelerating charge; Appendix 1.B. Hanle effect; Appendix 1.C. Optical tweezers; 2. Interaction of two-level atoms and light; Appendix 2.A. Pauli matrices for motion of the bloch vector; Appendix 2.B. The Ramsey method; Appendix 2.C. Echoes and interferometry; Appendix 2.D. Adiabatic rapid passage; Appendix 2.E Superposition and entanglement; 3. The atom-light interaction; Appendix 3.A. Proof of the oscillator strength theorem; Appendix 3.B. Electromagnetic fields; Appendix 3.C. The dipole approximation; Appendix 3.D. Time resolved fluorescence from multi-level atoms; 4. 'Forbidden' transitions; Appendix 4.A. Higher order approximations; 5. Spontaneous emission; Appendix 5.A. The quantum mechanical harmonic oscillator; Appendix 5.B. Field quantization; Appendix 5.C. Alternative theories to QED; 6. The density matrix; Appendix 6.A. The Liouville-von Neumann equation; Part II. Internal Structure: 7. The hydrogen atom; Appendix 7.A. Center-of-mass motion; Appendix 7.B. Coordinate systems; Appendix 7.C. Commuting operators; Appendix 7.D. Matrix elements of the radial wavefunctions; 8. Fine structure; Appendix 8.A. The Sommerfeld fine-structure constant; Appendix 8.B. Measurements of the fine structure 9. Effects of the nucleus; Appendix 9.A. Interacting magnetic dipoles; Appendix 9.B. Hyperfine structure for two spin =2 particles; Appendix 9.C. The hydrogen maser; 10. The alkali-metal atoms; Appendix 10.A. Quantum defects for the alkalis; Appendix 10.B. Numerov method; 11. Atoms in magnetic fields; Appendix 11.A. The ground state of atomic hydrogen; Appendix 11.B. Positronium; Appendix 11.C. The non-crossing theorem; Appendix 11.D. Passage through an anticrossing: Landau-Zener transitions; 12. Atoms in electric fields; 13. Rydberg atoms; 14. The helium atom; Appendix 14.A. Variational calculations; Appendix 14.B. Detail on the variational calculations of the ground state; 15. The periodic system of the elements; Appendix 15. A paramagnetism; Appendix 15.B. The color of gold; 16. Molecules; Appendix 16.A. Morse potential; 17. Binding in the hydrogen molecule; Appendix 17.A. Confocal elliptical coordinates; Appendix 17.B. One-electron two-center integrals; Appendix 17.C. Electron-electron interaction in molecular hydrogen; 18. Ultra-cold chemistry; Part III. Applications: 19. Optical forces and laser cooling; 20. Confinement of neutral atoms; 21. Bose-Einstein condensation; Appendix 21.A. Distribution functions; Appendix 21.B. Density of states; 22. Cold molecules; 23. Three level systems; Appendix 23.A. General Case for _1 , _2; 24. Fundamental physics; Part IV. Appendices: Appendix A. Notation and definitions; Appendix B. Units and notation; Appendix C. Angular momentum in quantum mechanics; Appendix D. Transition strengths; References; Index.

Density matrix reconstruction of a large angular momentum

NASA Astrophysics Data System (ADS)

Klose, Gerd

2001-10-01

A complete description of the quantum state of a physical system is the fundamental knowledge necessary to statistically predict the outcome of measurements. In turning this statement around, Wolfgang Pauli raised already in 1933 the question, whether an unknown quantum state could be uniquely determined by appropriate measurements-a problem that has gained new relevance in recent years. In order to harness the prospects of quantum computing, secure communication, teleportation, and the like, the development of techniques to accurately control and measure quantum states has now become a matter of practical as well as fundamental interest. However, there is no general answer to Pauli's very basic question, and quantum state reconstruction algorithms have been developed and experimentally demonstrated only for a few systems so far. This thesis presents a novel experimental method to measure the unknown and generally mixed quantum state for an angular momentum of arbitrary magnitude. The (2F + 1) x (2F + 1) density matrix describing the quantum state is hereby completely determined from a set of Stern-Gerlach measurements with (4F + 1) different orientations of the quantization axis. This protocol is implemented for laser cooled Cesium atoms in the 6S1/2(F = 4) hyperfine ground state manifold, and is applied to a number of test states prepared by optical pumping and Larmor precession. A comparison of the input and the measured states shows successful reconstructions with fidelities of about 0.95.

Polarization effects in the interaction between multi-level atoms and two optical fields

NASA Astrophysics Data System (ADS)

Colín-Rodríguez, R.; Flores-Mijangos, J.; Hernández-Gómez, S.; Jáuregui, R.; López-Hernández, O.; Mojica-Casique, C.; Ponciano-Ojeda, F.; Ramírez-Martínez, F.; Sahagún, D.; Volke-Sepúlveda, K.; Jiménez-Mier, J.

2015-06-01

Polarized velocity selective spectra for rubidium atoms in a room temperature cell are presented. The experiments were performed in the lambda configuration (D2 manifold) and in the 5s\\to 5{{p}3/2}\\to 5{{d}j} ladder configuration. For the lambda configuration the effect of the probe beam intensity in the absorption and polarization spectra are compared with results of a rate equation approximation. Good overall agreement between experiment and theory is found. The results indicate different saturation rates for each of the atomic transitions. Distinctive polarization signals with hyperfine-resolved components are found for the ladder 5{{d}3/2} and 5{{d}5/2} upper states. Fluorescence detection of the 420 nm that results from the second step in the cascade decay 5{{d}j}\\to 6{{p}{{j\\prime }}}\\to 5s was used in the ladder experiments. This fluorescence was also used for the detection of the 5{{p}3/2}\\to 6{{p}3/2} electric dipole forbidden transition in atomic rubidium that occurs at 911 nm. The 6{{p}3/2} hyperfine structure was resolved in this continuous wave, non-dipole excitation.

Using Hyperfine Electron Paramagnetic Resonance Spectroscopy to Define the Proton-Coupled Electron Transfer Reaction at Fe-S Cluster N2 in Respiratory Complex I.

PubMed

Le Breton, Nolwenn; Wright, John J; Jones, Andrew J Y; Salvadori, Enrico; Bridges, Hannah R; Hirst, Judy; Roessler, Maxie M

2017-11-15

Energy-transducing respiratory complex I (NADH:ubiquinone oxidoreductase) is one of the largest and most complicated enzymes in mammalian cells. Here, we used hyperfine electron paramagnetic resonance (EPR) spectroscopic methods, combined with site-directed mutagenesis, to determine the mechanism of a single proton-coupled electron transfer reaction at one of eight iron-sulfur clusters in complex I, [4Fe-4S] cluster N2. N2 is the terminal cluster of the enzyme's intramolecular electron-transfer chain and the electron donor to ubiquinone. Because of its position and pH-dependent reduction potential, N2 has long been considered a candidate for the elusive "energy-coupling" site in complex I at which energy generated by the redox reaction is used to initiate proton translocation. Here, we used hyperfine sublevel correlation (HYSCORE) spectroscopy, including relaxation-filtered hyperfine and single-matched resonance transfer (SMART) HYSCORE, to detect two weakly coupled exchangeable protons near N2. We assign the larger coupling with A( 1 H) = [-3.0, -3.0, 8.7] MHz to the exchangeable proton of a conserved histidine and conclude that the histidine is hydrogen-bonded to N2, tuning its reduction potential. The histidine protonation state responds to the cluster oxidation state, but the two are not coupled sufficiently strongly to catalyze a stoichiometric and efficient energy transduction reaction. We thus exclude cluster N2, despite its proton-coupled electron transfer chemistry, as the energy-coupling site in complex I. Our work demonstrates the capability of pulse EPR methods for providing detailed information on the properties of individual protons in even the most challenging of energy-converting enzymes.

Mössbauer spectra of iron (III) sulfide particles

NASA Astrophysics Data System (ADS)

Kubono, I.; Nishida, N.; Kobayashi, Y.; Yamada, Y.

2017-11-01

Trivalent iron sulfide (Fe2 S 3) particles were synthesized using a modified polyol method. These particles exhibited a needle-like shape (diameter = 10-50 nm, length = 350-1000 nm) and generated a clear XRD pattern. Mössbauer spectra of the product showed a paramagnetic doublet at room temperature and distributed hyperfine magnetic splitting at low temperature. The Curie temperature of this material was determined to be approximately 60 K. The data suggest that the Fe2 S 3 had a structure similar to that of maghemite ( γ-Fe2 O 3) with a lattice constant of a = 10.6 Å. The XRD pattern calculated from this structure was in agreement with the experimental pattern and the calculated hyperfine magnetic field was also equivalent to that observed in the experimental Mössbauer spectrum.

Spin-state transfer in laterally coupled quantum-dot chains with disorders

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang Song; Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026; Bayat, Abolfazl

2010-08-15

Quantum dot arrays are a promising medium for transferring quantum information between two distant points without resorting to mobile qubits. Here we study the two most common disorders, namely hyperfine interaction and exchange coupling fluctuations, in quantum dot arrays and their effects on quantum communication through these chains. Our results show that the hyperfine interaction is more destructive than the exchange coupling fluctuations. The average optimal time for communication is not affected by any disorder in the system and our simulations show that antiferromagnetic chains are much more resistive than the ferromagnetic ones against both kind of disorders. Even whenmore » time modulation of a coupling and optimal control is employed to improve the transmission, the antiferromagnetic chain performs much better. We have assumed the quasistatic approximation for hyperfine interaction and time-dependent fluctuations in the exchange couplings. Particularly for studying exchange coupling fluctuations we have considered the static disorder, white noise, and 1/f noise.« less

Spin-dependent recombination probed through the dielectric polarizability

PubMed Central

Bayliss, Sam L.; Greenham, Neil C.; Friend, Richard H.; Bouchiat, Hélène; Chepelianskii, Alexei D

2015-01-01

Despite residing in an energetically and structurally disordered landscape, the spin degree of freedom remains a robust quantity in organic semiconductor materials due to the weak coupling of spin and orbital states. This enforces spin-selectivity in recombination processes which plays a crucial role in optoelectronic devices, for example, in the spin-dependent recombination of weakly bound electron-hole pairs, or charge-transfer states, which form in a photovoltaic blend. Here, we implement a detection scheme to probe the spin-selective recombination of these states through changes in their dielectric polarizability under magnetic resonance. Using this technique, we access a regime in which the usual mixing of spin-singlet and spin-triplet states due to hyperfine fields is suppressed by microwave driving. We present a quantitative model for this behaviour which allows us to estimate the spin-dependent recombination rate, and draw parallels with the Majorana–Brossel resonances observed in atomic physics experiments. PMID:26439933

Three-Photon-Annihilation Contributions to Positronium Energies at Order m α7

NASA Astrophysics Data System (ADS)

Adkins, Gregory S.; Kim, Minji; Parsons, Christian; Fell, Richard N.

2015-12-01

Positronium spectroscopy (n =1 hyperfine splitting, n =2 fine structure, and the 2 S -1 S interval) has reached a precision of order 1 MHz. Vigorous ongoing efforts to improve the experimental results motivate the calculation of the positronium energy levels at order m α7. In this Letter, we present the result for a complete class of such contributions—those involving virtual annihilation of positronium to three photons in an intermediate state. We find an energy shift of 2.6216 (11 )m α7/(n π )3=11.5 /n3 kHz for the spin-triplet S state with principal quantum number n . The corresponding energy shift for true muonium (the μ+μ- bound state) is 2.38 /n3 MHz with an additional -5.33 /n3 MHz coming from electronic vacuum polarization.

Theory of the polarization of highly charged ions in storage rings: Production, preservation, observation and application to the search for a violation of the fundamental symmetries

NASA Astrophysics Data System (ADS)

Bondarevskaya, A.; Prozorov, A.; Labzowsky, L.; Plunien, G.; Liesen, D.; Bosch, F.

2011-10-01

Theoretical concepts for the production, preservation and control of polarized highly charged ion beams in storage rings are investigated. It is argued that hydrogen-like ions can be polarized efficiently by optical pumping of the Zeeman sublevels of ground state hyperfine levels and that the maximum achievable nuclear polarization exceeds 90%. In order to study the preservation of the polarization during the ion motion through the magnetic system of the ring, the concept of the instantaneous quantization axis is introduced. It is suggested that the employment of “Siberian snakes” may help to preserve the ion beam polarization in the ring. The control of the beam polarization can be achieved by different methods: by measuring the Stokes parameters for the emitted photons or by observing the angular dependence of the transition rates for polarized ions. The important motivation for the production of polarized ion beams is the possibility to observe parity nonconservation effects in the hyperfine-quenched transitions in helium-like highly charged ions, where these effects can reach an unprecedented high value for atomic physics. The possible observation of parity nonconservation effects connected with the nuclear anapole moment is also discussed. A method for the observation of the electric dipole moment of an electron in a storage ring with a polarized highly charged ion beam is proposed. This method allows, in principle, to improve the existing boundaries for the electric dipole moment of an electron. However, the requirements of the corresponding experiment are very stringent.

Comparison of collimated blue-light generation in 85Rb atoms via the D1 and D2 lines

NASA Astrophysics Data System (ADS)

Prajapati, Nikunj; Akulshin, Alexander M.; Novikova, Irina

2018-05-01

We experimentally studied the characteristics of the collimated blue light (CBL) produced in ${}^{85}$Rb vapor by two resonant laser fields exciting atoms into the $5D_{3/2}$ state, using either the $5P_{1/2}$ or the $5P_{3/2}$ intermediate state. We compared the CBL output at different values of frequency detunings, powers, and polarizations of the pump lasers in these two cases, and confirmed the observed trends using a simple theoretical model. We also demonstrated that the addition of the repump laser, preventing the accumulation of atomic population in the uncoupled hyperfine ground state, resulted in nearly an order of magnitude increase in CBL power output. Overall, we found that the $5S_{1/2} - 5P_{1/2} - 5D_{3/2}$ excitation pathway results in stronger CBL generation, as we detected up to $4.25~\\mu$W using two pumps of the same linear polarization. The optimum CBL output for the $5S_{1/2} - 5P_{3/2} - 5D_{3/2}$ excitation pathway required the two pump lasers to have the same circular polarization, but resulted only in a maximum CBL power of $450$~nW.

Aggregate frequency width, nuclear hyperfine coupling and Jahn-Teller effect of Cu2+ impurity ion ESR in SrLaAlO4 dielectric resonator at 20 millikelvin

NASA Astrophysics Data System (ADS)

Hosain, M. A.; Le Floch, J.-M.; Krupka, J.; Tobar, M. E.

2018-01-01

The impurity paramagnetic ion, Cu2+ substitutes Al in the SrLaAlO4 single crystal lattice, this results in a CuO6 elongated octahedron, and the resulting measured g-factors satisfy four-fold axes variation condition. The aggregate frequency width of the electron spin resonance with the required minimum level of impurity concentration has been evaluated in this single crystal SrLaAlO4 at 20 millikelvin. Measured parallel hyperfine constants, A\\Vert Cu , were determined to be -155.7×10-4~cm-1, ~ -163.0×10-4~cm-1, ~ -178.3×10-4~cm-1 and -211.1×10-4~cm-1 at 9.072~GHz~(WGH4, 1, 1) for the nuclear magnetic quantum number M_I=+\\frac{3}{2}, +\\frac{1}{2}, -\\frac{1}{2} , and -\\frac{3}{2} respectively. The anisotropy of the hyperfine structure reveals the characteristics of the static Jahn-Teller effect. The second-order-anisotropy term, ˜ (\\fracspin{-orbit~coupling}{10D_q}){\\hspace{0pt}}2 , is significant and cannot be disregarded, with the local strain dominating over the observed Zeeman-anisotropy-energy difference. The Bohr electron magneton, β=9.23× 10-24 JT-1 , (within -0.43% so-called experimental error) has been found using the measured spin-Hamiltonian parameters. Measured nuclear dipolar hyperfine structure parameter P\\Vert=12.3×10-4~cm-1 shows that the mean inverse third power of the electron distance from the nucleus is < r-3_q>≃ 5.23 a.u. for Cu2+ ion in the substituted Al3+ ion site assuming nuclear electric quadruple moment Q=-0.211 barn.

An ESR study of the stable radical in a γ-irradiated single crystal of 17α-dydroxy-progesterone

NASA Astrophysics Data System (ADS)

Krzyminiewski, R.; Pietrzak, J.; Konopka, R.

1990-11-01

Electron spin resonance spectroscopy was used to investigate γ-radiation damage of 17α-hydroxy-progesterone molecules in a single crystal. Two types of radicals with different rates of recombination were observed and a definite structure was assigned to the specimen by analyzing the orientational variation of the spectra. The unpaired electron of the radical is delocalized in the 2 pz orbitals of the C(6), C(4) and C(3) atoms, giving rise to a hyperfine spectrum by interaction with two equivalent α-protons in positions 4 and 6 and with two non-equivalent β-protons attached to C(7). The hyperfine coupling tensors are reported, together with the g tensor of the radical. The presence of additional intermolecular interactions caused by hydrogen bonding between O(3) and HO(17) of two molecules does not change the type of radical (which is the same as the stable radical in a γ-irradiated single crystal of progesterone) but does increase the hyperfine coupling anisotropy.

57Fe Mössbauer study of unusual magnetic structure of multiferroic 3R-AgFeO2

NASA Astrophysics Data System (ADS)

Sobolev, A.; Rusakov, V.; Moskvin, A.; Gapochka, A.; Belik, A.; Glazkova, I.; Akulenko, A.; Demazeau, G.; Presniakov, I.

2017-07-01

We report new results of a 57Fe Mössbauer study of hyperfine magnetic interactions in the layered multiferroic 3R-AgFeO2 demonstrating two magnetic phase transitions at T N1 and T N2. The asymptotic value β *  ≈  0.34 for the critical exponent obtained from the temperature dependence of the hyperfine field H hf(T) at 57Fe the nuclei below T N1  ≈  14 K indicates that 3R-AgFeO2 shows quasi-3D critical behavior. The spectra just above T N1 (T N1  <  T  <  T  *  ≈  41 K) demonstrate a relaxation behavior due to critical spin fluctuations which indicates the occurrence of short-range correlations. At the intermediate temperature range, T N2  <  T  <  T N1, the 57Fe Mössbauer spectra are described in terms of collinear spin-density-waves (SDW) with the inclusion of many high-order harmonics, indicating that the real magnetic structure of the ferrite appears to be more complicated than a pure sinusoidally modulated SDW. Below T  <  T N2  ≈  9 K, the hyperfine field H hf reveals a large spatial anisotropy (ΔH anis  ≈  30 kOe) which is related with a local intra-cluster (FeO6) spin-dipole term that implies a conventional contribution of the polarized oxygen ions. We proposed a simple two-parametric formula to describe the dependence of H anis on the distortions of the (FeO6) clusters. Analysis of different mechanisms of spin and hyperfine interactions in 3R-AgFeO2 and its structural analogue CuFeO2 points to a specific role played by the topology of the exchange coupling and the oxygen polarization in the delafossite-like structures.

Hartree-Fock investigation of muon trapping in the chemical ferromagnet 4-(/p-chlorobenzylideneamino)-TEMPO

NASA Astrophysics Data System (ADS)

Jeong, Junho; Briere, Tina M.; Sahoo, N.; Das, T. P.; Ohira, Seiko; Nishiyama, K.; Nagamine, K.

2000-08-01

First-principles unrestricted Hartree-Fock theory is used to obtain the trapping sites for muon and muonium in ferromagnetic p-Cl-Ph-CHN-TEMPO (4-( p-chlorobenzylideneamino)- 2,2,6,6-tetramethylpiperidin-1-yloxyl) and the hyperfine interaction tensors for these sites. Using the calculated hyperfine interactions to fit the two experimentally observed muon spin rotation frequencies, it has been concluded that the two most likely candidates for explaining the experimental data are a muon trapped at the chlorine site and a singlet muonium state at the radical oxygen. The direction of the easy axis is also determined.

Paramagnetic species on catalytic surfaces--DFT investigations into structure sensitivity of the hyperfine coupling constants.

PubMed

Sojka, Zbigniew; Pietrzyk, Piotr

2004-05-01

Structure sensitivity of the hyperfine coupling constants was investigated by means of DFT calculations for selected surface paramagnetic species. A *CH2OH radical trapped on silica and intrazeolite copper nitrosyl adducts encaged in ZSM-5 were taken as the examples. The surface of amorphous silica was modeled with a [Si5O8H10] cluster, whereas the zeolite hosting sites were epitomized by [Si4AlO5(OH)10]- cluster. Three different coordination modes of the *CH2OH radical were considered and the isotropic 13C and 1H hyperfine constants of the resultant van der Waals complexes, calculated with B3LYP/6-311G(d), were discussed in terms of the angular deformations caused by hydrogen bonds with the cluster. The magnetic parameters of the eta1-N[CuNO]11 and eta1-O[CuNO]11 linkage isomers were calculated at the BPW91/LanL2DZ and 6-311G(df) level. For the most stable eta1-N adduct a clear dependence of the spin density distribution within the Cu-NO moiety on changes in the Cu-N-O angle and the Cu-N bond distance was observed and accounted for by varying spin polarization and delocalization contributions.

Gd(III) complexes as paramagnetic tags: Evaluation of the spin delocalization over the nuclei of the ligand

NASA Astrophysics Data System (ADS)

Collauto, A.; Feintuch, A.; Qi, M.; Godt, A.; Meade, T.; Goldfarb, D.

2016-02-01

Complexes of the Gd(III) ion are currently being established as spin labels for distance determination in biomolecules by pulse dipolar spectroscopy. Because Gd(III) is an f ion, one expects electron spin density to be localized on the Gd(III) ion - an important feature for the mentioned application. Most of the complex ligands have nitrogens as Gd(III) coordinating atoms. Therefore, measurement of the 14N hyperfine coupling gives access to information on the localization of the electron spin on the Gd(III) ion. We carried out W-band, 1D and 2D 14N and 1H ENDOR measurements on the Gd(III) complexes Gd-DOTA, Gd-538, Gd-595, and Gd-PyMTA that serve as spin labels for Gd-Gd distance measurements. The obtained 14N spectra are particularly well resolved, revealing both the hyperfine and nuclear quadrupole splittings, which were assigned using 2D Mims ENDOR experiments. Additionally, the spectral contributions of the two different types of nitrogen atoms of Gd-PyMTA, the aliphatic N atom and the pyridine N atom, were distinguishable. The 14N hyperfine interaction was found to have a very small isotropic hyperfine component of -0.25 to -0.37 MHz. Furthermore, the anisotropic hyperfine interactions with the 14N nuclei and with the non-exchangeable protons of the ligands are well described by the point-dipole approximation using distances derived from the crystal structures. We therefore conclude that the spin density is fully localized on the Gd(III) ion and that the spin density distribution over the nuclei of the ligands is rightfully ignored when analyzing distance measurements.

Nagaoka's atomic model and hyperfine interactions.

PubMed

Inamura, Takashi T

2016-01-01

The prevailing view of Nagaoka's "Saturnian" atom is so misleading that today many people have an erroneous picture of Nagaoka's vision. They believe it to be a system involving a 'giant core' with electrons circulating just outside. Actually, though, in view of the Coulomb potential related to the atomic nucleus, Nagaoka's model is exactly the same as Rutherford's. This is true of the Bohr atom, too. To give proper credit, Nagaoka should be remembered together with Rutherford and Bohr in the history of the atomic model. It is also pointed out that Nagaoka was a pioneer of understanding hyperfine interactions in order to study nuclear structure.

Effect of thermal history on Mossbauer signature and hyperfine interaction parameters of copper ferrite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Modi, K. B., E-mail: kunalbmodi2003@yahoo.com; Raval, P. Y.; Dulera, S. V.

Two specimens of copper ferrite, CuFe{sub 2}O{sub 4}, have been synthesized by double sintering ceramic technique with different thermal history i.e. slow cooled and quenched. X-ray diffractometry has confirmed single phase fcc spinel structure for slow cooled sample while tetragonal distortion is present in quenched sample. Mossbauer spectral analysis for slow-cooled copper ferrite reveals super position of two Zeeman split sextets along with paramagnetic singlet in the centre position corresponds to delafossite (CuFeO{sub 2}) phase that is completely absent in quenched sample. The hyperfine interaction parameters are highly influenced by heat treatment employed.

Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.

PubMed

Autschbach, Jochen; Srebro, Monika

2014-08-19

Kohn-Sham theory (KST) is the "workhorse" of numerical quantum chemistry. This is particularly true for first-principles calculations of ground- and excited-state properties for larger systems, including electronic spectra, electronic dynamic and static linear and higher order response properties (including nonlinear optical (NLO) properties), conformational or dynamic averaging of spectra and response properties, or properties that are affected by the coupling of electron and nuclear motion. This Account explores the sometimes dramatic impact of the delocalization error (DE) and possible benefits from the use of long-range corrections (LC) and "tuning" of functionals in KST calculations of molecular ground-state and response properties. Tuning refers to a nonempirical molecule-specific determination of adjustable parameters in functionals to satisfy known exact conditions, for instance, that the energy of the highest occupied molecular orbital (HOMO) should be equal to the negative vertical ionization potential (IP) or that the energy as a function of fractional electron numbers should afford straight-line segments. The presentation is given from the viewpoint of a chemist interested in computations of a variety of molecular optical and spectroscopic properties and of a theoretician developing methods for computing such properties with KST. In recent years, the use of LC functionals, functional tuning, and quantifying the DE explicitly have provided valuable insight regarding the performance of KST for molecular properties. We discuss a number of different molecular properties, with examples from recent studies from our laboratory and related literature. The selected properties probe different aspects of molecular electronic structure. Electric field gradients and hyperfine coupling constants can be exquisitely sensitive to the DE because it affects the ground-state electron density and spin density distributions. For π-conjugated molecules, it is shown how the DE manifests itself either in too strong or too weak delocalization of localized molecular orbitals (LMOs). Optical rotation is an electric-magnetic linear response property that is calculated in a similar fashion as the electric polarizability, but it is more sensitive to approximations and can benefit greatly from tuning and small DE. Hyperpolarizabilities of π-conjugated "push-pull" systems are examples of NLO properties that can be greatly improved by tuning of range-separated exchange (RSE) functionals, in part due to improved charge-transfer excitation energies. On-going work on band gap predictions is also mentioned. The findings may provide clues for future improvements of KST because different molecular properties exhibit varying sensitivity to approximations in the electronic structure model. The utility of analyzing molecular properties and the impact of the DE in terms of LMOs, representing "chemist's orbitals" such as individual lone pairs and bonds, is highlighted.

THE HYPERFINE STRUCTURE OF THE ROTATIONAL SPECTRUM OF HDO AND ITS EXTENSION TO THE THz REGION: ACCURATE REST FREQUENCIES AND SPECTROSCOPIC PARAMETERS FOR ASTROPHYSICAL OBSERVATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cazzoli, Gabriele; Lattanzi, Valerio; Puzzarini, Cristina

2015-06-10

The rotational spectrum of the mono-deuterated isotopologue of water, HD{sup 16}O, has been investigated in the millimeter- and submillimeter-wave frequency regions, up to 1.6 THz. The Lamb-dip technique has been exploited to obtain sub-Doppler resolution and to resolve the hyperfine (hf) structure due to the deuterium and hydrogen nuclei, thus enabling the accurate determination of the corresponding hf parameters. Their experimental determination has been supported by high-level quantum-chemical calculations. The Lamb-dip measurements have been supplemented by Doppler-limited measurements (weak high-J and high-frequency transitions) in order to extend the predictive capability of the available spectroscopic constants. The possibility of resolving hfmore » splittings in astronomical spectra has been discussed.« less

Electron paramagnetic resonance study of radiation-induced paramagnetic centers in succinic anhydride single crystal

NASA Astrophysics Data System (ADS)

Caliskan, Betul; Caliskan, Ali Cengiz; Er, Emine

2017-09-01

Succinic anhydride single crystals were exposed to 60Co-gamma irradiation at room temperature. The irradiated single crystals were investigated at 125 K by Electron Paramagnetic Resonance (EPR) Spectroscopy. The investigation of EPR spectra of irradiated single crystals of succinic anhydride showed the presence of two succinic anhydride anion radicals. The anion radicals observed in gamma-irradiated succinic anhydride single crystal were created by the scission of the carbon-oxygen double bond. The structure of EPR spectra demonstrated that the hyperfine splittings arise from the same radical species. The reduction of succinic anhydride was identified which is formed by the addition of an electron to oxygen of the Csbnd O bond. The g values, the hyperfine structure constants and direction cosines of the radiation damage centers observed in succinic anhydride single crystal were obtained.

Correlation effects in fcc-Fe(x)Ni(1-x) alloys investigated by means of the KKR-CPA.

PubMed

Minár, J; Mankovsky, S; Šipr, O; Benea, D; Ebert, H

2014-07-09

The electronic structure and magnetic properties of the disordered alloy system fcc-FexNi1-x (fcc: face centered cubic) have been investigated by means of the KKR-CPA (Korringa-Kohn-Rostoker coherent potential approximation) band structure method. To investigate the impact of correlation effects, the calculations have been performed on the basis of the LSDA (local spin density approximation), the LSDA + U as well as the LSDA + DMFT (dynamical mean field theory). It turned out that the inclusion of correlation effects hardly changed the spin magnetic moments and the related hyperfine fields. The spin-orbit induced orbital magnetic moments and hyperfine fields, on the other hand, show a pronounced and element-specific enhancement. These findings are in full accordance with the results of a recent experimental study.

Hyperfine structure of atomic fluorine (F I)

NASA Astrophysics Data System (ADS)

Huo, Xiaoxue; Deng, Lunhua; Windholz, L.; Mu, Xiuli; Wang, Hailing

2018-01-01

A high resolution absorption spectrum of neutral fluorine(F I) was observed around 800 nm using concentration modulation absorption spectroscopy with a tunable Ti : Sapphire laser. The fluorine atoms were produced by discharging the mixed gases of helium and sulfur hexafluoride (SF6) in a glass tube. Thirty four hyperfine structure (hfs) resolved transitions were analyzed to obtain 23 magnetic dipole hfs constants A for 2p4(3P)3s, 2p4(3P)3p and 2p4(3P)3d configurations. The hfs constants in 2p4(3P)3s and 2p4(3P)3p configurations were compared with those obtained from experiments and calculations. Fifteen constants in 2p4(3P)3d configuration were reported - to our knowledge - for the first time.

Fine Structure in Helium-like Fluorine by Fast-Beam Laser Spectroscopy

NASA Astrophysics Data System (ADS)

Myers, E. G.; Thompson, J. K.; Silver, J. D.

1998-05-01

With the aim of providing an additional precise test of higher-order corrections to high precision calculations of fine structure in helium and helium-like ions(T. Zhang, Z.-C. Yan and G.W.F. Drake, Phys. Rev. Lett. 77), 1715 (1996)., a measurement of the 2^3P_2,F - 2^3P_1,F' fine structure in ^19F^7+ is in progress. The method involves doppler-tuned laser spectroscopy using a CO2 laser on a foil-stripped fluorine ion beam. We aim to achieve a higher precision, compared to an earlier measurement(E.G. Myers, P. Kuske, H.J. Andrae, I.A. Armour, H.A. Klein, J.D. Silver, and E. Traebert, Phys. Rev. Lett. 47), 87 (1981)., by using laser beams parallel and anti-parallel to the ion beam, to obtain partial cancellation of the doppler shift(J.K. Thompson, D.J.H. Howie and E.G. Myers, Phys. Rev. A 57), 180 (1998).. A calculation of the hyperfine structure, allowing for relativistic, QED and nuclear size effects, will be required to obtain the ``hyperfine-free'' fine structure interval from the measurements.

Structural and electronic studies of metal carbide clusterfullerene Sc2C2@Cs-C72

NASA Astrophysics Data System (ADS)

Feng, Yongqiang; Wang, Taishan; Wu, Jingyi; Feng, Lai; Xiang, Junfeng; Ma, Yihan; Zhang, Zhuxia; Jiang, Li; Shu, Chunying; Wang, Chunru

2013-07-01

We present a metal carbide clusterfullerene Sc2C2@Cs(10528)-C72, whose structure has been baffling for many years. A motional endohedral Sc2C2 cluster, special molecule geometry and electronic structure were found in Sc2C2@Cs(10528)-C72. The paramagnetic Sc2C2@Cs-C72 anion radical was successfully prepared by a chemical reduction method and hyperfine couplings in the ESR spectrum were observed.We present a metal carbide clusterfullerene Sc2C2@Cs(10528)-C72, whose structure has been baffling for many years. A motional endohedral Sc2C2 cluster, special molecule geometry and electronic structure were found in Sc2C2@Cs(10528)-C72. The paramagnetic Sc2C2@Cs-C72 anion radical was successfully prepared by a chemical reduction method and hyperfine couplings in the ESR spectrum were observed. Electronic supplementary information (ESI) available: Experimental details, HPLC chromatogram, and DFT calculations. CCDC 917712. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c3nr01739g

SU(6), triquark states, and the pentaquark

NASA Astrophysics Data System (ADS)

Majee, Swarup Kumar; Raychaudhuri, Amitava

2008-04-01

The purported observation of a state Θ+ with strangeness S=+1 led to its quark model interpretation in terms of a pentaquark combination involving a triquark-diquark structure—the Karliner-Lipkin model. In this work, the proper color-spin symmetry properties for the qq qmacr triquark are elucidated by calculating the SU(6) unitary scalar factors and Racah coefficients. Using these results, the color-spin hyperfine interactions, including flavor symmetry breaking therein, become straightforward to incorporate and the pentaquark masses are readily obtained. We examine the effect on the pentaquark mass of (a) deviations from the flavor symmetric limit and (b) different strengths of the doublet and triplet hyperfine interactions. Reference values of these parameters yield a Θ+ mass prediction of 1601 MeV but it can comfortably accommodate 1540 MeV for alternate choices. In the same framework, other pentaquark states Ξ(S=-2) and Θc (with charm C=-1) are expected at 1783 MeV and 2757 MeV, respectively.

Quantum test of the equivalence principle for atoms in coherent superposition of internal energy states

PubMed Central

Rosi, G.; D'Amico, G.; Cacciapuoti, L.; Sorrentino, F.; Prevedelli, M.; Zych, M.; Brukner, Č.; Tino, G. M.

2017-01-01

The Einstein equivalence principle (EEP) has a central role in the understanding of gravity and space–time. In its weak form, or weak equivalence principle (WEP), it directly implies equivalence between inertial and gravitational mass. Verifying this principle in a regime where the relevant properties of the test body must be described by quantum theory has profound implications. Here we report on a novel WEP test for atoms: a Bragg atom interferometer in a gravity gradiometer configuration compares the free fall of rubidium atoms prepared in two hyperfine states and in their coherent superposition. The use of the superposition state allows testing genuine quantum aspects of EEP with no classical analogue, which have remained completely unexplored so far. In addition, we measure the Eötvös ratio of atoms in two hyperfine levels with relative uncertainty in the low 10−9, improving previous results by almost two orders of magnitude. PMID:28569742

The Lamb-shift experiment in Muonic helium

NASA Astrophysics Data System (ADS)

Nebel, T.; Amaro, F. D.; Antognini, A.; Biraben, F.; Cardoso, J. M. R.; Covita, D. S.; Dax, A.; Fernandes, L. M. P.; Gouvea, A. L.; Graf, T.; Hänsch, T. W.; Hildebrandt, M.; Indelicato, P.; Julien, L.; Kirch, K.; Kottmann, F.; Liu, Y.-W.; Monteiro, C. M. B.; Nez, F.; Santos, J. M. F. dos; Schuhmann, K.; Taqqu, D.; Veloso, J. F. C. A.; Voss, A.; Pohl, R.

2012-12-01

We propose to measure several transition frequencies between the 2 S and the 2 P states (Lamb shift) in muonic helium ions ( μ 4He + and μ 3He + ) by means of laser spectroscopy, in order to determine the alpha-particle and helion root-mean-square (rms) charge radius. In addition, the fine and hyperfine structure components will be revealed, and the magnetic moment distribution radius will be determined. The contribution of the finite size effect to the Lamb shift (2 S - 2 P energy difference) in μHe + is as high as 20 %. Therefore a measurement of the transition frequencies with a moderate (for laser spectroscopy) precision of 50 ppm (corresponding to 1/20 of the linewidth) will lead to a determination of the nuclear rms charge radii with a relative accuracy of 3 ×10 - 4 (equivalent to 0.0005 fm). The limiting factor for the extraction of the radii from the Lamb shift measurements is given by the uncertainty of the nuclear polarizability contribution. Combined with an ongoing experiment at MPQ aiming to measure the 1 S - 2 S transition frequency in the helium ion, the Lamb shift measurement in μHe + will lead to a sensitive test of problematic and challenging bound-state QED terms. This measurement will also help to clarify the discrepancy found in our previous μ p experiment. Additionally, a precise knowledge of the absolute nuclear radii of the He isotopes and the hyperfine splitting of μ 3He + provide a relevant test of few-nucleon theories.

The Lamb-shift experiment in Muonic helium

NASA Astrophysics Data System (ADS)

Nebel, T.; Amaro, F. D.; Antognini, A.; Biraben, F.; Cardoso, J. M. R.; Covita, D. S.; Dax, A.; Fernandes, L. M. P.; Gouvea, A. L.; Graf, T.; Hänsch, T. W.; Hildebrandt, M.; Indelicato, P.; Julien, L.; Kirch, K.; Kottmann, F.; Liu, Y.-W.; Monteiro, C. M. B.; Nez, F.; Santos, J. M. F. dos; Schuhmann, K.; Taqqu, D.; Veloso, J. F. C. A.; Voss, A.; Pohl, R.

We propose to measure several transition frequencies between the 2S and the 2P states (Lamb shift) in muonic helium ions (μ 4He + and μ 3He + ) by means of laser spectroscopy, in order to determine the alpha-particle and helion root-mean-square (rms) charge radius. In addition, the fine and hyperfine structure components will be revealed, and the magnetic moment distribution radius will be determined. The contribution of the finite size effect to the Lamb shift (2S - 2P energy difference) in μHe + is as high as 20 %. Therefore a measurement of the transition frequencies with a moderate (for laser spectroscopy) precision of 50 ppm (corresponding to 1/20 of the linewidth) will lead to a determination of the nuclear rms charge radii with a relative accuracy of 3 ×10 - 4 (equivalent to 0.0005 fm). The limiting factor for the extraction of the radii from the Lamb shift measurements is given by the uncertainty of the nuclear polarizability contribution. Combined with an ongoing experiment at MPQ aiming to measure the 1S - 2S transition frequency in the helium ion, the Lamb shift measurement in μHe + will lead to a sensitive test of problematic and challenging bound-state QED terms. This measurement will also help to clarify the discrepancy found in our previous μ p experiment. Additionally, a precise knowledge of the absolute nuclear radii of the He isotopes and the hyperfine splitting of μ 3He + provide a relevant test of few-nucleon theories.

Computational Studies of Magnetically Doped Semiconductor Nanoclusters

NASA Astrophysics Data System (ADS)

Gutsev, Lavrenty Gennady

Spin-polarized unrestricted density functional theory is used to calculate the molecular properties of magnetic semiconductor quantum dots doped with 3d-metal atoms. We calculate total energies of the low spin antiferromagnetically coupled states using a spin-flipping algorithm leading to the broken-symmetry states. Given the novel nature of the materials studied, we simulate experimental observables such as hyperfine couplings, ionization/ energies, electron affinities, first and second order polarizabilities, band gaps and exchange coupling constants. Specifically, we begin our investigation with pure clusters of (CdSe )16 and demonstrate the dependence of molecular observables on geometrical structures. We also show that the many isomers of this cluster are energetically quite closely spaced, and thus it would be necessary to employ a battery of tests to experimentally distinguish them. Next, we discuss Mn-doping into the cage (CdSe)9 cluster as well as the zinc-blende stacking type cluster (CdSe)36. We show that the local exchange coupling mechanism is ligand-mediated superexchange and simulate the isotropic hyperfine constants. Finally, we discuss a novel study where (CdSe)9 is doped with Mn or Fe up to a full replacement of all the Cd's and discuss the transition points for the magnetic behavior and specifically the greatly differing band-gap shifts. We also outline an unexpected pattern in the polarizability of the material as metals are added and compare our results with the results from theoretical studies of the bulk material.

Hyperfine Fields of 181Ta in UFe4Al8

NASA Astrophysics Data System (ADS)

Marques, J. G.; Barradas, N. P.; Alves, E.; Ramos, A. R.; Gonçalves, A. P.; da Silva, M. F.; Soares, J. C.

2001-11-01

The γ γ Perturbed Angular Correlation technique was used to study the hyperfine interaction of 181Ta at the Hf site(s) in UFe4Al8 at room temperature and 12 K. The data at room temperature are well described by two electric field gradients, while at low temperature two combined hyperfine interactions have to be considered, one with the magnetic hyperfine field collinear with the c-axis and another with the magnetic hyperfine field in the basal plane. The results are compared with previous Mössbauer and neutron diffraction experiments and the lattice site of Hf is discussed.

Theoretical study of hyperfine coupling constants and electron spin g factors for X2Σ diatomics from Groups 1 and 2

NASA Astrophysics Data System (ADS)

Bruna, Pablo J.; Grein, Friedrich

The ESR parameters of the cations Be 2 + , Mg 2 + , Ca 2 + , BeMg + , BeCa + , MgCa + and the mixed radicals ZBe, ZMg, ZCa (Z = Li, Na, K), all having a X 2 Σu + (1 σg 2 1 σu )/X 2 Sigma + (1 σ2 2 σ) ground state, have been studied theoretically. The A iso and A dip constants have been calculated with UHF, CISD, MP2, B3LYP, PW91PW91 wavefunctions, and 6-311+G(2df) basis sets. The electron spin g factors (magnetic moment μs) have been evaluated from correlated (MRDCI) wavefunctions, using a Hamiltonian based on Breit-Pauli theory with perturbation expansions up to second order, and 6-311+ G(2d) basis sets. As expected for s-rich radicals, the hyperfine spectra are governed by the A iso terms. Both Δg|| and Δg Υ̂values are negative, but Δg|| lies close to zero. For Δg Υ̂, the coupling with 1 2 Π(u) dominates the sum-over-states expansions. Although the singly occupied MOs (SOMO) are mostly of s character, the | Δg Υ̂| are relatively large, up to 5200 ppm for cationic, and up to 7850 ppm for neutral radicals. These large values are caused by low excitation energies and high magnetic transition moments, the latter due to the fact that the σ*( s - s ) SOMO has the same nodal properties as a p σorbital. Of the radicals considered here, an ESR spectrum is available only for Mg2+. Our theoretical A iso of-287 MHz reproduces well the matrix result (-291 MHz). Calculated values of-10 ppm for Deltag|| and of-1280 ppm for Deltag Υ̂give an average < Δg> =-860 ppm that lies within the experimental range of-600( ±300) ppm in Ne, and of-1300( ±500) ppm in Ar matrices.

Effect of hyperfine-induced spin mixing on the defect-enabled spin blockade and spin filtering in GaNAs

NASA Astrophysics Data System (ADS)

Puttisong, Y.; Wang, X. J.; Buyanova, I. A.; Chen, W. M.

2013-03-01

The effect of hyperfine interaction (HFI) on the recently discovered room-temperature defect-enabled spin-filtering effect in GaNAs alloys is investigated both experimentally and theoretically based on a spin Hamiltonian analysis. We provide direct experimental evidence that the HFI between the electron and nuclear spin of the central Ga atom of the spin-filtering defect, namely, the Gai interstitials, causes strong mixing of the electron spin states of the defect, thereby degrading the efficiency of the spin-filtering effect. We also show that the HFI-induced spin mixing can be suppressed by an application of a longitudinal magnetic field such that the electronic Zeeman interaction overcomes the HFI, leading to well-defined electron spin states beneficial to the spin-filtering effect. The results provide a guideline for further optimization of the defect-engineered spin-filtering effect.

Investigating the large deformation of the 5 /2+ isomeric state in 73Zn: An indicator for triaxiality

NASA Astrophysics Data System (ADS)

Yang, X. F.; Tsunoda, Y.; Babcock, C.; Billowes, J.; Bissell, M. L.; Blaum, K.; Cheal, B.; Flanagan, K. T.; Garcia Ruiz, R. F.; Gins, W.; Gorges, C.; Grob, L. K.; Heylen, H.; Kaufmann, S.; Kowalska, M.; Krämer, J.; Malbrunot-Ettenauer, S.; Neugart, R.; Neyens, G.; Nörtershäuser, W.; Otsuka, T.; Papuga, J.; Sánchez, R.; Wraith, C.; Xie, L.; Yordanov, D. T.

2018-04-01

Recently reported nuclear spins and moments of neutron-rich Zn isotopes measured at ISOLDE-CERN [C. Wraith et al., Phys. Lett. B 771, 385 (2017), 10.1016/j.physletb.2017.05.085] show an uncommon behavior of the isomeric state in 73Zn. Additional details relating to the measurement and analysis of the Znm73 hyperfine structure are addressed here to further support its spin-parity assignment 5 /2+ and to estimate its half-life. A systematic investigation of this 5 /2+ isomer indicates that significant collectivity appears due to proton/neutron E 2 excitations across the proton Z = 28 and neutron N = 50 shell gaps. This is confirmed by the good agreement of the observed quadrupole moments with large scale Monte Carlo shell model calculations. In addition, potential energy surface calculations in combination with T plots reveal a triaxial shape for this isomeric state.

Λ-enhanced grey molasses on the D2 transition of Rubidium-87 atoms.

PubMed

Rosi, Sara; Burchianti, Alessia; Conclave, Stefano; Naik, Devang S; Roati, Giacomo; Fort, Chiara; Minardi, Francesco

2018-01-22

Laser cooling based on dark states, i.e. states decoupled from light, has proven to be effective to increase the phase-space density of cold trapped atoms. Dark-states cooling requires open atomic transitions, in contrast to the ordinary laser cooling used for example in magneto-optical traps (MOTs), which operate on closed atomic transitions. For alkali atoms, dark-states cooling is therefore commonly operated on the D 1 transition nS 1/2  → nP 1/2 . We show that, for 87 Rb, thanks to the large hyperfine structure separations the use of this transition is not strictly necessary and that "quasi-dark state" cooling is efficient also on the D 2 line, 5S 1/2  → 5P 3/2 . We report temperatures as low as (4.0 ± 0.3) μK and an increase of almost an order of magnitude in the phase space density with respect to ordinary laser sub-Doppler cooling.

Structural and Mössbauer analysis of pure and Ce-Dy doped cobalt ferrite nanoparticles

NASA Astrophysics Data System (ADS)

Hashim, Mohd.; Meena, Sher Singh; Kumar, Shalendra; Ahmed, Ateeq; Bhatt, Pramod

2018-05-01

Ce and Dy doped Cobalt ferrites with the chemical composition CoCexDyxFe2-2xO4 (x = 0.00 and 0.04) were synthesized via the chemical route using citrate-gel auto-combustion method. The structural analysis has been carried out with the help of x-ray diffraction (XRD). Formation of spinel cubic structure of the ferrites was confirmed by XRD analysis. Mössbauer spectra were recorded for both samples at room temperature. Presence of the well resolved sextet spectra corresponding to A and B sub-lattice clearly shows that both the samples have ferrimagnetic ordering at room temperature. Isomer shift observed from fitting of the Mössbauer spectra infers that Fe3+ ions are in high valence state. The decrease in the hyperfine field due to the doping of Ce and Dy clearly showed that magnetic interactions diluted due to the doping of Ce and Dy ions.

Nuclear Resonance Scattering of Circularly Polarized SR

NASA Astrophysics Data System (ADS)

Szymanski, K.; Satula, D.; Dobrzynski, L.; Kalska, B.

2004-09-01

Results of the experiments with nuclear resonance scattering of synchrotron radiation aiming at construction of the circularly polarized beam suitable for nuclear hyperfine studies are reported. Si(4 0 0) single crystal slab, 100 μ m thick, was used as a quarter wave plate. Observed twofold reduction of the intensity in proposed geometry is due to the Si crystal itself. Hyperfine interactions are used to probe polarization state of the synchrotron beam. Too large angular beam divergence did not allow for achieving full circular polarization of photons. Consequently, further experiments are proposed to overcame beam divergence problems. A number of calculations presented in the paper show that cheap and easily available Si plate can serve as an effective desired polarizer.

Nonlocal Polarization Feedback in a Fractional Quantum Hall Ferromagnet.

PubMed

Hennel, Szymon; Braem, Beat A; Baer, Stephan; Tiemann, Lars; Sohi, Pirouz; Wehrli, Dominik; Hofmann, Andrea; Reichl, Christian; Wegscheider, Werner; Rössler, Clemens; Ihn, Thomas; Ensslin, Klaus; Rudner, Mark S; Rosenow, Bernd

2016-04-01

In a quantum Hall ferromagnet, the spin polarization of the two-dimensional electron system can be dynamically transferred to nuclear spins in its vicinity through the hyperfine interaction. The resulting nuclear field typically acts back locally, modifying the local electronic Zeeman energy. Here we report a nonlocal effect arising from the interplay between nuclear polarization and the spatial structure of electronic domains in a ν=2/3 fractional quantum Hall state. In our experiments, we use a quantum point contact to locally control and probe the domain structure of different spin configurations emerging at the spin phase transition. Feedback between nuclear and electronic degrees of freedom gives rise to memristive behavior, where electronic transport through the quantum point contact depends on the history of current flow. We propose a model for this effect which suggests a novel route to studying edge states in fractional quantum Hall systems and may account for so-far unexplained oscillatory electronic-transport features observed in previous studies.

A field programmable gate array-based time-resolved scaler for collinear laser spectroscopy with bunched radioactive potassium beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rossi, D. M., E-mail: rossi@nscl.msu.edu; Davis, M.; Ringle, R.

A new data acquisition system including a Field Programmable Gate Array (FPGA) based time-resolved scaler was developed for laser-induced fluorescence and beam bunch coincidence measurements. The FPGA scaler was tested in a collinear laser-spectroscopy experiment on radioactive {sup 37}K at the BEam COoler and LAser spectroscopy (BECOLA) facility at the National Superconducting Cyclotron Laboratory at Michigan State University. A 1.29 μs bunch width from the buncher and a bunch repetition rate of 2.5 Hz led to a background suppression factor of 3.1 × 10{sup 5} in resonant photon detection measurements. The hyperfine structure of {sup 37}K and its isotope shiftmore » relative to the stable {sup 39}K were determined using 5 × 10{sup 4} s{sup −1} {sup 37}K ions injected into the BECOLA beam line. The obtained hyperfine coupling constants A({sup 2}S{sub 1/2}) = 120.3(1.4) MHz, A({sup 2}P{sub 1/2}) = 15.2(1.1) MHz, and A({sup 2}P{sub 3/2}) = 1.4(8) MHz, and the isotope shift δν{sup 39,} {sup 37} = −264(3) MHz are consistent with the previously determined values, where available.« less

Full hyperfine structure analysis of singly ionized molybdenum

NASA Astrophysics Data System (ADS)

Bouazza, Safa

2017-03-01

For a first time a parametric study of hyperfine structure of Mo II configuration levels is presented. The newly measured A and B hyperfine structure (hfs) constants values of Mo II 4d5, 4d45s and 4d35s2 configuration levels, for both 95 and 97 isotopes, using Fast-ion-beam laser-induced fluorescence spectroscopy [1] are gathered with other few data available in literature. A fitting procedure of an isolated set of these three lowest even-parity configuration levels has been performed by taking into account second-order of perturbation theory including the effects of closed shell-open shell excitations. Moreover the same study was done for Mo II odd-parity levels; for both parities two sets of fine structure parameters as well as the leading eigenvector percentages of levels and Landé-factor gJ, relevant for this paper are given. We present also predicted singlet, triplet and quintet positions of missing experimental levels up to 85000 cm-1. The single-electron hfs parameter values were extracted in their entirety for 97Mo II and for 95Mo II: for instance for 95Mo II, a4d 01 =-133.37 MHz and a5p 01 =-160.25 MHz for 4d45p; a4d 01 =-140.84 MHz, a5p 01 =-170.18 MHz and a5s 10 =-2898 MHz for 4d35s5p; a5s 10 =-2529 (2) MHz and a4d 01 =-135.17 (0.44) MHz for the 4d45s. These parameter values were analysed and compared with diverse ab-initio calculations. We closed this work with giving predicted values of magnetic dipole and electric quadrupole hfs constants of all known levels, whose splitting are not yet measured.

Hydrogen bond network around the semiquinone of the secondary quinone acceptor Q(B) in bacterial photosynthetic reaction centers.

PubMed

Taguchi, Alexander T; O'Malley, Patrick J; Wraight, Colin A; Dikanov, Sergei A

2015-05-07

By utilizing a combined pulsed EPR and DFT approach, the high-resolution structure of the QB site semiquinone (SQB) was determined. The development of such a technique is crucial toward an understanding of protein-bound semiquinones on the structural level, as (i) membrane protein crystallography typically results in low resolution structures, and (ii) obtaining protein crystals in the semiquinone form is rarely feasible. The SQB hydrogen bond network was investigated with Q- (∼34 GHz) and X-band (∼9.7 GHz) pulsed EPR spectroscopy on fully deuterated reactions centers from Rhodobacter sphaeroides. Simulations in the SQB g-tensor reference frame provided the principal values and directions of the H-bond proton hyperfine tensors. Three protons were detected, one with an anisotropic tensor component, T = 4.6 MHz, assigned to the histidine NδH of His-L190, and two others with similar anisotropic constants T = 3.2 and 3.0 MHz assigned to the peptide NpH of Gly-L225 and Ile-L224, respectively. Despite the strong similarity in the peptide couplings, all hyperfine tensors were resolved in the Q-band ENDOR spectra. The Euler angles describing the series of rotations that bring the hyperfine tensors into the SQB g-tensor reference frame were obtained by least-squares fitting of the spectral simulations to the ENDOR data. These Euler angles show the locations of the hydrogen bonded protons with respect to the semiquinone. Our geometry optimized model of SQB used in previous DFT work is in strong agreement with the angular constraints from the spectral simulations, providing the foundation for future joint pulsed EPR and DFT semiquinone structural determinations in other proteins.

Hyperfine spin interactions between polarons and nuclei in organic light emitting diodes: Magneto-EL measurements

NASA Astrophysics Data System (ADS)

Crooker, S. A.; Kelley, M. R.; Martinez, N.; Nie, W.; Mohite, A. D.; Smith, D. L.; Tretiak, S.; Ruden, P. P.

2014-03-01

Considerable attention in recent years has focused on the effects of applied magnetic fields on the conductance, photocurrent, electroluminescence (EL), and photoluminescence of nominally nonmagnetic organic semiconductor materials and devices. These magnetic field effects have proven useful in revealing the underlying physical mechanisms and relevant spin interactions that influence the electrical and optical properties in these organic systems (e.g., hyperfine coupling, exchange interactions, and spin-orbit coupling). Here we study the field-dependent properties of organic light-emitting diode (OLEDs) based on MTDATA/LiF/Bphen layered structures, in which exciplex recombination at the interface dominates the EL spectra. Small applied magnetic fields (~10 mT) are found to boost the net EL yield by up to 10%, due to a suppression of the mixing between singlet and triplet polaron pairs which, in turn, arises from hyperfine spin coupling of the polarons to the underlying nuclei of the host molecules. We discuss the dependence of these field-induced effects on the LiF barrier thickness, device bias, and on the orientation of the applied magnetic field, as well as the mechanisms responsible.

Assignment of selected hyperfine proton NMR resonances in the met forms of Glycera dibranchiata monomer hemoglobins and comparisons with sperm whale metmyoglobin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Constantinidis, I.; Satterlee, J.D.; Pandey, R.K.

1988-04-19

This work indicates a high degree of purity for our preparations of all three of the primary Glycera dibranchiata monomer hemoglobins and details assignments of the heme methyl and vinyl protons in the hyperfine shift region of the ferric (aquo.) protein forms. The assignments were carried out by reconstituting the apoproteins of each component with selectively deuteriated hemes. The results indicate that even though the individual component preparations consist of essentially a single protein, the proton NMR spectra indicate spectroscopic heterogeneity. Evidence is presented for identification and classification of major and minor protein forms that are present in solutions ofmore » each component. Finally, in contrast to previous results, a detailed analysis of the proton hyperfine shift patterns of the major and minor forms of each component, in comparison to the major and minor forms of metmyoglobin, leads to the conclusions that the corresponding forms of the proteins from each species have strikingly similar heme-globin contacts and display nearly identical heme electronic structures and coordination numbers.« less

Quantum control and quantum tomography on neutral atom qudits

NASA Astrophysics Data System (ADS)

Sosa Martinez, Hector

Neutral atom systems are an appealing platform for the development and testing of quantum control and measurement techniques. This dissertation presents experimental investigations of control and measurement tools using as a testbed the 16-dimensional hyperfine manifold associated with the electronic ground state of cesium atoms. On the control side, we present an experimental realization of a protocol to implement robust unitary transformations in the presence of static and dynamic perturbations. We also present an experimental realization of inhomogeneous quantum control. Specifically, we demonstrate our ability to perform two different unitary transformations on atoms that see different light shifts from an optical addressing field. On the measurement side, we present experimental realizations of quantum state and process tomography. The state tomography project encompasses a comprehensive evaluation of several measurement strategies and state estimation algorithms. Our experimental results show that in the presence of experimental imperfections, there is a clear tradeoff between accuracy, efficiency and robustness in the reconstruction. The process tomography project involves an experimental demonstration of efficient reconstruction by using a set of intelligent probe states. Experimental results show that we are able to reconstruct unitary maps in Hilbert spaces with dimension ranging from d=4 to d=16. To the best of our knowledge, this is the first time that a unitary process in d=16 is successfully reconstructed in the laboratory.

Quantum simulation of interacting spin models with trapped ions

NASA Astrophysics Data System (ADS)

Islam, Kazi Rajibul

The quantum simulation of complex many body systems holds promise for understanding the origin of emergent properties of strongly correlated systems, such as high-Tc superconductors and spin liquids. Cold atomic systems provide an almost ideal platform for quantum simulation due to their excellent quantum coherence, initialization and readout properties, and their ability to support several forms of interactions. In this thesis, I present experiments on the quantum simulation of long range Ising models in the presence of transverse magnetic fields with a chain of up to sixteen ultracold 171Yb+ ions trapped in a linear radio frequency Paul trap. Two hyperfine levels in each of the 171Yb+ ions serve as the spin-1/2 systems. We detect the spin states of the individual ions by observing state-dependent fluorescence with single site resolution, and can directly measure any possible spin correlation function. The spin-spin interactions are engineered by applying dipole forces from precisely tuned lasers whose beatnotes induce stimulated Raman transitions that couple virtually to collective phonon modes of the ion motion. The Ising couplings are controlled, both in sign and strength with respect to the effective transverse field, and adiabatically manipulated to study various aspects of this spin model, such as the emergence of a quantum phase transition in the ground state and spin frustration due to competing antiferromagnetic interactions. Spin frustration often gives rise to a massive degeneracy in the ground state, which can lead to entanglement in the spin system. We detect and characterize this frustration induced entanglement in a system of three spins, demonstrating the first direct experimental connection between frustration and entanglement. With larger numbers of spins we also vary the range of the antiferromagnetic couplings through appropriate laser tunings and observe that longer range interactions reduce the excitation energy and thereby frustrate the ground state order. This system can potentially be scaled up to study a wide range of fully connected spin networks with a few dozens of spins, where the underlying theory becomes intractable on a classical computer.

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II.

PubMed

Retegan, Marius; Neese, Frank; Pantazis, Dimitrios A

2013-08-13

The latest crystal structure of photosystem II at 1.9 Å resolution, which resolves the topology of the Mn4CaO5 oxygen evolving complex (OEC) at atomistic detail, enables a better correlation between structural features and spectroscopic properties than ever before. Building on the refined crystallographic model of the OEC and the protein, we present combined quantum mechanical/molecular mechanical (QM/MM) studies of the spectroscopic properties of the natural catalyst embedded in the protein matrix. Focusing on the S2 state of the catalytic cycle, we examine the convergence of not only structural parameters but also of the intracluster magnetic interactions in terms of exchange coupling constants and of experimentally relevant (55)Mn, (17)O, and (14)N hyperfine coupling constants with respect to QM/MM partitioning using five QM regions of increasing size. This enables us to assess the performance of the method and to probe second sphere effects by identifying amino acid residues that principally affect the spectroscopic properties of the OEC. Comparison between QM-only and QM/MM treatments reveals that whereas QM/MM models converge quickly to stable values, the QM cluster models need to incorporate significantly larger parts of the second coordination sphere and surrounding water molecules to achieve convergence for certain properties. This is mainly due to the sensitivity of the QM-only models to fluctuations in the hydrogen bonding network and ligand acidity. Additionally, a hydrogen bond that is typically omitted in QM-only treatments is shown to determine the hyperfine coupling tensor of the unique Mn(III) ion by regulating the rotation plane of the ligated D1-His332 imidazole ring, the only N-donor ligand of the OEC.

The far-infrared spectrum of the OH radical

NASA Technical Reports Server (NTRS)

Brown, J. M.; Schubert, J. E.; Evenson, K. M.; Radford, H. E.

1982-01-01

It is thought likely that the study of spectral lines in the far-infrared might provide at least as much information about the physics and chemistry of the interstellar environment as radioastronomy. However, by comparison with the microwave region, the far-infrared is largely unexplored. There is a pressing need for good laboratory data to aid searches and assignments of spectra from the interstellar clouds and nebulae. Brown et al. (1981) have conducted a study of the laser magnetic resonance (LMR) spectrum of the OH radical in its ground state at far-infrared wavelengths. The present investigation is concerned with the computation of the frequencies of individual hyperfine transitions involving all rotational levels up to J = 4 1/2. The results of the calculation are presented in a table. The results are summarized in a diagram which shows the low-lying energy levels of OH. The frequencies of transitions between levels studied directly in the LMR spectrum are quite reliable.

Tunable High Q Superconducting Microwave Resonator for Hybrid System with ^87Rb atoms

NASA Astrophysics Data System (ADS)

Kim, Zaeill; Voigt, K. D.; Lee, Jongmin; Hoffman, J. E.; Grover, J. A.; Ravets, S.; Zaretskey, V.; Palmer, B. S.; Hafezi, M.; Taylor, J. M.; Anderson, J. R.; Dragt, A. J.; Lobb, C. J.; Orozco, L. A.; Rolston, S. L.; Wellstood, F. C.

2012-02-01

We have developed a frequency tuning system for a ``lumped-element'' thin-film superconducting Al microwave resonator [1] on sapphire intended for coupling to hyperfine ground states of cold trapped ^87Rb atoms, which are separated by about fRb=6.83 GHz. At T=12 mK and on resonance at 6.81 GHz, the loaded quality factor was 120,000. By moving a carefully machined Al pin towards the inductor of the resonator using a piezo stage, we were able to tune the resonance frequency over a range of 35 MHz and within a few kHz of fRb. While measuring the power dependent response of the resonator at each tuned frequency, we observed anomalous decreases in the quality factor at several frequencies. These drops were more pronounced at lower power. We discuss our results, which suggest these resonances are attributable to discrete two-level systems.[4pt] [1] Z. Kim et al., AIP ADVANCES 1, 042107 (2011).

Dual-comb spectroscopy of laser-induced plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bergevin, Jenna; Wu, Tsung-Han; Yeak, Jeremy

Dual-comb spectroscopy has become a powerful spectroscopic technique in applications that rely on its broad spectral coverage combined with high frequency resolution capabilities. Experiments to date have primarily focused on detection and analysis of multiple gas species under semi-static conditions, with applications ranging from environmental monitoring of greenhouse gases to high resolution molecular spectroscopy. Here, we utilize dual-comb spectroscopy to demonstrate broadband, high-resolution, and time-resolved measurements in a laser induced plasma for the first time. As a first demonstration, we simultaneously detect trace amounts of Rb and K in solid samples with a single laser ablation shot, with transitions separatedmore » by over 6 THz (13 nm) and spectral resolution sufficient to resolve isotopic and ground state hyperfine splittings of the Rb D2 line. This new spectroscopic approach offers the broad spectral coverage found in the powerful techniques of laser-induced breakdown spectroscopy (LIBS) while providing the high-resolution and accuracy of cw laser-based spectroscopies.« less

Nagaoka’s atomic model and hyperfine interactions

PubMed Central

INAMURA, Takashi T.

2016-01-01

The prevailing view of Nagaoka’s “Saturnian” atom is so misleading that today many people have an erroneous picture of Nagaoka’s vision. They believe it to be a system involving a ‘giant core’ with electrons circulating just outside. Actually, though, in view of the Coulomb potential related to the atomic nucleus, Nagaoka’s model is exactly the same as Rutherford’s. This is true of the Bohr atom, too. To give proper credit, Nagaoka should be remembered together with Rutherford and Bohr in the history of the atomic model. It is also pointed out that Nagaoka was a pioneer of understanding hyperfine interactions in order to study nuclear structure. PMID:27063182

Toward laser cooling and trapping lanthanum ions

NASA Astrophysics Data System (ADS)

Olmschenk, Steven; Banner, Patrick; Hankes, Jessie; Nelson, Amanda

2017-04-01

Trapped atomic ions are a leading candidate for applications in quantum information. For scalability and applications in quantum communication, it would be advantageous to interface ions with telecom light. We present progress toward laser cooling doubly-ionized lanthanum, which should require only infrared, telecom-compatible light. Since the hyperfine structure of this ion has not been measured, we are using optogalavanic spectroscopy in a hollow cathode lamp to measure the hyperfine spectrum of transitions in lanthanum. Using laser ablation to directly produce ions from a solid target, we laser cool and trap barium ions, and explore extending this technique to lanthanum ions. This research is supported by the Army Research Office, Research Corporation for Science Advancement, and Denison University.

Multiconfiguration Dirac-Hartree-Fock energy levels, oscillator strengths, transition probabilities, hyperfine constants and Landé g-factor of intermediate Rydberg series in neutral argon atom

NASA Astrophysics Data System (ADS)

Salah, Wa'el; Hassouneh, Ola

2017-04-01

We computed the energy levels, oscillator strengths f_{ij}, the radiative transition rates A_{ij}, the Landé g -factor, the magnetic dipole moment and the electric quadrupole hyperfine constants of the intermediate Rydberg series ns [k]J ( 4 ≤ n ≤ 6), nd [k]J (3 ≤ n ≤ 4), np [k]J (4 ≤ n ≤ 5) relative to the ground state 3p6 1S0 for neutral argon atom spectra. The values are obtained in the framework of the multiconfiguration Dirac-Hartree-Fock (MCDHF) approach. In this approach, Breit interaction, leading quantum electrodynamics (QED) effects and self-energy correction are taken into account. Moreover, these spectroscopic parameters have been calculated for many levels belonging to the configuration 3p54s, 3p55s, 3p56s, 3p53d, 3p54d, 3p54p, 3p55p as well as for transitions between levels 3p54s-3p54p, 3p54p-3p53d, 3p54p-3p55s, 3p55s-3p55p and 3p55p-3p56s. The large majority of the lines from the 4p-5s and 4p-3d, 5s-5p and 5p-6s transition arrays have been observed and the calculations are consistent with the J -file-sum rule. The obtained theoretical values are compared with previous experimental and theoretical data available in the literature. An overall satisfactory agreement is noticed allowing assessing the reliability of our data.

Heat of formation determination of the ground and excited state of cyanomethylene (HCCN) radical

NASA Technical Reports Server (NTRS)

Francisco, Joseph S.

1994-01-01

Ab initio electronic structure theory has been used to characterize the structure of the ground triplet and lowest singlet excited states of cyanomethylene. The geometries, vibrational frequencies, and heats of formation have been determined using second-order Moller-Plesset perturbation, single and double excitation configuration interaction, and quadratic configuration interaction theory. The heat of formation is predicted with isodesmic reaction and Gaussian-2 theory (G2) for the ground triplet and first excited singlet states of cyanomethylene. For the ground state Delta-H(sub 0)(sup f,0) is 114.8+/-2 kcal/mol while for the excited single state it is 126.5+/-2 kcal/mol.

Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters

NASA Astrophysics Data System (ADS)

Susan, Anju; Joshi, Kavita

2014-04-01

Melting in finite size systems is an interesting but complex phenomenon. Many factors affect melting and owing to their interdependencies it is a challenging task to rationalize their roles in the phase transition. In this work, we demonstrate how structural motif of the ground state influences melting transition in small clusters. Here, we report a case with clusters of aluminum and gallium having same number of atoms, valence electrons, and similar structural motif of the ground state but drastically different melting temperatures. We have employed Born-Oppenheimer molecular dynamics to simulate the solid-like to liquid-like transition in these clusters. Our simulations have reproduced the experimental trends fairly well. Further, the detailed analysis of isomers has brought out the role of the ground state structure and underlying electronic structure in the finite temperature behavior of these clusters. For both clusters, isomers accessible before cluster melts have striking similarities and does have strong influence of the structural motif of the ground state. Further, the shape of the heat capacity curve is similar in both the cases but the transition is more spread over for Al36 which is consistent with the observed isomerization pattern. Our simulations also suggest a way to characterize transition region on the basis of accessibility of the ground state at a specific temperature.

Electron and nuclear spin interactions in the optical spectra of single GaAs quantum dots.

PubMed

Gammon, D; Efros, A L; Kennedy, T A; Rosen, M; Katzer, D S; Park, D; Brown, S W; Korenev, V L; Merkulov, I A

2001-05-28

Fine and hyperfine splittings arising from electron, hole, and nuclear spin interactions in the magneto-optical spectra of individual localized excitons are studied. We explain the magnetic field dependence of the energy splitting through competition between Zeeman, exchange, and hyperfine interactions. An unexpectedly small hyperfine contribution to the splitting close to zero applied field is described well by the interplay between fluctuations of the hyperfine field experienced by the nuclear spin and nuclear dipole/dipole interactions.

Mössbauer studies of iron hydride at high pressure

NASA Astrophysics Data System (ADS)

Choe, I.; Ingalls, R.; Brown, J. M.; Sato-Sorensen, Y.; Mills, R.

1991-07-01

We have measured in situ Mössbauer spectra of iron hydride made in a diamond anvil cell at high pressure and room temperature. The spectra show a sudden change at 3.5+/-0.5 GPa from a single hyperfine pattern to a superposition of three. The former pattern results from normal α-iron with negligible hydrogen content, and the latter from residual α-iron plus newly formed iron hydride. Between 3.5 and 10.4 GPa, the extra hydride pattern have hyperfine fields for one ranging from 276 to 263 kOe, and the other, from 317 to 309 kOe. Both have isomer shifts of about 0.4 mm/sec, and negligible quadrupole splittings. X-ray studies on quenched samples have shown that iron hydride is of double hexagonal close-packed structure, whose two nonequivalent iron sites may account for the observation of two different patterns. Even allowing for the effect of volume expansion, the observed isomer shifts for the hydride are considerably more positive than those of other metallic phases of iron. At the same time, the hyperfine fields are slightly smaller than that of α-iron. As a possible explanation, one may expect a bonding of hydrogen with iron, which would result in a small reduction of 4s electrons, possibly accompanied by a small increase of 3d electrons compared with the neutral atom in metallic iron. The difference between the hyperfine fields in the two spectra are presumably due to the different symmetry at the two iron sites.

Observation of photoassociation of ultracold sodium and cesium at the asymptote Na (3S1/2) + Cs (6P1/2)

NASA Astrophysics Data System (ADS)

Wu, Jizhou; Liu, Wenliang; Wang, Xiaofeng; Ma, Jie; Li, Dan; Sovkov, Vladimir B.; Xiao, Liantuan; Jia, Suotang

2018-05-01

We report on the production of ultracold heteronuclear NaCs* molecules in a dual-species magneto-optical trap through photoassociation. The electronically excited molecules are formed below the Na (3S1/2) + Cs (6P1/2) dissociation limit. 12 resonance lines are detected using trap-loss spectroscopy based on a highly sensitive modulation technique. The highest observed rovibrational level exhibits clear hyperfine structure, which is detected for the first time. This structure is simulated within a simplified model consisting of 4 coupled levels belonging to the initially unperturbed Hund's case "a" electronic states, which have been explored in our previous work that dealt with the Na (3S1/2) + Cs (6P3/2) asymptote [W. Liu et al., Phys. Rev. A 94, 032518 (2016)].

EPR study of a gamma-irradiated (2-hydroxyethyl)triphenylphosphonium chloride single crystal

NASA Astrophysics Data System (ADS)

Karakaş, E.; Türkkan, E.; Dereli, Ö.; Sayιn, Ü.; Tapramaz, R.

2011-12-01

In this study, gamma-irradiated single crystals of (2-hydroxyethyl)triphenylphosphonium chloride [CH2CH2OH P(C6H5)3Cl] were investigated with electron paramagnetic resonance (EPR) spectroscopy at room temperature for different orientations in the magnetic field. The single crystals were irradiated with a 60Co-γ-ray source at 0.818 kGy/h for about 36 h. Taking the chemical structure and the experimental spectra of the irradiated single crystal of the title compound into consideration, a paramagnetic species was produced with the unpaired electron delocalized around 31P and several 1H nuclei. The anisotropic hyperfine values due to the 31P nucleus, slightly anisotropic hyperfine values due to the 1H nuclei and the g-tensor of the radical were measured from the spectra. Depending on the molecular structure and measured parameters, three possible radicals were modeled using the B3LYP/6-31+G(d) level of density-functional theory, and EPR parameters were calculated for modeled radicals using the B3LYP/TZVP method/basis set combination. The calculated hyperfine coupling constants were found to be in good agreement with the observed EPR parameters. The experimental and theoretically simulated spectra for each of the three crystallographic axes were well matched with one of the modeled radicals (discussed in the text). We thus identified the radical C˙H2CH2 P(C 6H5)3 Cl as a paramagnetic species produced in a single crystal of the title compound in two magnetically distinct sites. The experimental g-factor and hyperfine coupling constants of the radical were found to be anisotropic, with the isotropic values g iso = 2.0032, ? G, ? G, ? G and ? G for site 1 and g iso=2.0031, ? G, ? G ? G and ? G for site 2.

Rotational relaxation of CF+(X1Σ) in collision with He(1S)

NASA Astrophysics Data System (ADS)

Denis-Alpizar, O.; Inostroza, N.; Castro Palacio, J. C.

2018-01-01

The carbon monofluoride cation (CF+) has been detected recently in Galactic and extragalactic regions. Therefore, excitation rate coefficients of this molecule in collision with He and H2 are necessary for a correct interpretation of the astronomical observations. The main goal of this work is to study the collision of CF+ with He in full dimensionality at the close-coupling level and to report a large set of rotational rate coefficients. New ab initio interaction energies at the CCSD(T)/aug-cc-pv5z level of theory were computed, and a three-dimensional potential energy surface was represented using a reproducing kernel Hilbert space. Close-coupling scattering calculations were performed at collisional energies up to 1600 cm-1 in the ground vibrational state. The vibrational quenching cross-sections were found to be at least three orders of magnitude lower than the pure rotational cross-sections. Also, the collisional rate coefficients were reported for the lowest 20 rotational states of CF+ and an even propensity rule was found to be in action only for j > 4. Finally, the hyperfine rate coefficients were explored. These data can be useful for the determination of the interstellar conditions where this molecule has been detected.

Quantum and isotope effects in lithium metal

NASA Astrophysics Data System (ADS)

Ackland, Graeme J.; Dunuwille, Mihindra; Martinez-Canales, Miguel; Loa, Ingo; Zhang, Rong; Sinogeikin, Stanislav; Cai, Weizhao; Deemyad, Shanti

2017-06-01

The crystal structure of elements at zero pressure and temperature is the most fundamental information in condensed matter physics. For decades it has been believed that lithium, the simplest metallic element, has a complicated ground-state crystal structure. Using synchrotron x-ray diffraction in diamond anvil cells and multiscale simulations with density functional theory and molecular dynamics, we show that the previously accepted martensitic ground state is metastable. The actual ground state is face-centered cubic (fcc). We find that isotopes of lithium, under similar thermal paths, exhibit a considerable difference in martensitic transition temperature. Lithium exhibits nuclear quantum mechanical effects, serving as a metallic intermediate between helium, with its quantum effect-dominated structures, and the higher-mass elements. By disentangling the quantum kinetic complexities, we prove that fcc lithium is the ground state, and we synthesize it by decompression.

Two tyrosyl radicals stabilize high oxidation states in cytochrome c oxidase for efficient energy conservation and proton translocation

NASA Astrophysics Data System (ADS)

Rousseau, Denis

2012-02-01

The reaction of hydrogen peroxide (H2O2) with oxidized bovine cytochrome c oxidase (bCcO) was studied by electron paramagnetic resonance (EPR) to determine the properties of radical intermediates. Two distinct radicals with widths of 12 and 46 G are directly observed by X-band CW-EPR in the reaction of bCcO with H2O2 at pH 6 and pH 8. High-frequency EPR (D-band) provides assignments to tyrosine for both radicals based on well-resolved g-tensors. The 46 G wide radical has extensive hyperfine structure and can be fit with parameters consistent with Y129. However, the 12 G wide radical has minimal hyperfine structure and can be fit using parameters unique to the post-translationally modified Y244 in CcO. The results are supported by mixed quantum mechanics and molecular mechanics calculations. This study reports spectroscopic evidence of a radical formed on the modified tyrosine in CcO and resolves the much debated controversy of whether the wide radical seen at low pH in the bovine system is a tyrosine or tryptophan. A model is presented showing how radical formation and migration may play an essential role in proton translocation. This work was done in collaboration with Michelle A. Yu, Tsuyoshi Egawa, Syun-Ru Yeh and Gary J. Gerfen from Albert Einstein College of Medicine; Kyoko Shinzawa-Itoh and Shinya Yoshikawa from the University of Hyogo; and Victor Guallar from the Barcelona Supercomputing Center.

Molecular hyperfine fields in organic magnetoresistance devices

NASA Astrophysics Data System (ADS)

Giro, Ronaldo; Rosselli, Flávia P.; dos Santos Carvalho, Rafael; Capaz, Rodrigo B.; Cremona, Marco; Achete, Carlos A.

2013-03-01

We calculate molecular hyperfine fields in organic magnetoresistance (OMAR) devices using ab initio calculations. To do so, we establish a protocol for the accurate determination of the average hyperfine field Bhf and apply it to selected molecular ions: NPB, TPD, and Alq3. Then, we make devices with precisely the same molecules and perform measurements of the OMAR effect, in order to address the role of hole-transport layer in the characteristic magnetic field B0 of OMAR. Contrary to common belief, we find that molecular hyperfine fields are not only caused by hydrogen nuclei. We also find that dipolar contributions to the hyperfine fields can be comparable to the Fermi contact contributions. However, such contributions are restricted to nuclei located in the same molecular ion as the charge carrier (intramolecular), as extramolecular contributions are negligible.

Effect of single-site mutations on hydrophobic-polar lattice proteins

NASA Astrophysics Data System (ADS)

Shi, Guangjie; Vogel, Thomas; Wüst, Thomas; Li, Ying Wai; Landau, David P.

2014-09-01

We developed a heuristic method for determining the ground-state degeneracy of hydrophobic-polar (HP) lattice proteins, based on Wang-Landau and multicanonical sampling. It is applied during comprehensive studies of single-site mutations in specific HP proteins with different sequences. The effects in which we are interested include structural changes in ground states, changes of ground-state energy, degeneracy, and thermodynamic properties of the system. With respect to mutations, both extremely sensitive and insensitive positions in the HP sequence have been found. That is, ground-state energies and degeneracies, as well as other thermodynamic and structural quantities, may be either largely unaffected or may change significantly due to mutation.

Structure, strain, and control of ground state property in LaTiO3/LaAlO3 superlattice

NASA Astrophysics Data System (ADS)

Lee, Alex Taekyung; Han, Myung Joon

2014-03-01

We examined the ground state property of LaTiO3/LaAlO3 superlattice through density functional band calculations. Total energy calculations, including the structural distortions, U dependence, and the exchange correlation functional dependence, clearly showed that the spin and orbital ground state can be controlled systematically by the epitaxial strain. In the wide range of strain, the ferromagnetic-spin and antiferro-orbital order are stabilized, which is notably different from the previously reported ground state in the titanate systems. By applying +2.8% of tensile strains, we showed that the antiferromagnetic-spin and ferro-orbital ordered phase become stabilized.

Ground State Structure of a Coupled 2-Fermion System in Supersymmetric Quantum Mechanics

NASA Astrophysics Data System (ADS)

Finster, Felix

1997-05-01

We prove the uniqueness of the ground state for a supersymmetric quantum mechanical system of two fermions and two bosons, which is closely related to theN=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like

Electron paramagnetic resonance studies on conformation states and metal ion exchange properties of vanadium bromoperoxidase

DOE Office of Scientific and Technical Information (OSTI.GOV)

de Boer, E.; Boon, K.; Wever, R.

An electron paramagnetic resonance (EPR) study was carried out to examine structural aspects of vanadium-containing bromoperoxidase from the brown seaweed Ascophyllum nodosum. At high pH, the reduced form of bromoperoxidase showed an apparently axially symmetric EPR signal with 16 hyperfine lines. When the pH was lowered, a new EPR spectrum was formed. When EPR spectra of the reduced enzyme were recorded in the pH range from 4.2 to 8.4, it appeared that these changes were linked to a functional group with an apparent pK/sub a/ of about 5.4. In D/sub 2/O this value for the pK/sub a/ was 5.3. Itmore » is suggested that these effects arise from protonation of histidine or aspartate/glutamate residues near the metal ion. The values for the isotropic hyperfine coupling constant of the reduced enzyme at both high and low pH are also consistent with a ligand field containing nitrogen and/or oxygen donor atoms. When reduced bromoperoxidase was dissolved in D/sub 2/O or H/sub 2//sup 17/O instead of H/sub 2//sup 16/O, vanadium (IV) hyperfine line widths were markedly affected, demonstrating that water is a ligand of the metal ion. Together with previous work these findings suggest that vanadium (IV) is not involved in catalytic turnover and confirm the model in which the vanadium (V) ion of the native enzyme only serves to bind both hydrogen peroxide and bromide. After excess vanadate was added to a homogeneous preparation of purified bromoperoxidase, the extent of vanadium bound to the protein increased from 0.5 to 1.1, with a concomitant enhancement of enzymic activity. Finally, it is demonstrated that both vanadate (VO/sub 4//sup 3 -/) and molybdate (MoO/sub 4//sup 2 -/) compete for the same site on apobromoperoxidase.« less

Structural, thermal and optical properties of TeO2-ZnO-CdO-BaO glasses doped with VO(2+).

PubMed

Sreenivasulu, V; Upender, G; Chandra Mouli, V; Prasad, M

2015-09-05

The glasses with composition 64TeO2-15ZnO-(20-x)CdO-xBaO-1V2O5 (0⩽x⩽20 mol%) were prepared by conventional melt quenching technique. X-ray diffraction analysis was used to confirm the amorphous nature of the glasses. The optical absorption studies revealed that the cut-off wavelength (λα) decreases while optical band gap energy (Eopt) and Urbach energy (ΔE) values increase with an increase of BaO content. Refractive index (n) evaluated from Eopt was found to decrease with an increase of BaO content. The physical parameters such as density (ρ), molar volume (Vm), oxygen packing density (OPD), optical basicity (Λ), molar refraction (Rm), and metallization criterion (M) evaluated and discussed. FTIR and Raman spectroscopic studies showed that the glass network consists of TeO4, TeO3+1/TeO3 and ZnO4 units as basic structural units. The glass transition temperature (Tg) of glass sample, onset crystallization temperature (To) and thermal stability ΔT were determined from Differential Scanning Calorimetry (DSC). Using electron paramagnetic resonance (EPR) spectra of vanadium glasses the spin Hamiltonian parameters and dipolar hyperfine coupling parameters of VO(2+) ions were calculated. It was found that V(4+) ions in these glasses exist as VO(2+) in octahedral coordination with a tetragonal distortion and have C4V symmetry with ground state dxy. Tetragonality (Δg∥/Δg⊥) of vanadium ion sites exhibited non-linear variation with BaO content. Copyright © 2015 Elsevier B.V. All rights reserved.

Transport-related triplet states and hyperfine couplings in organic tandem solar cells probed by pulsed electrically detected magnetic resonance spectroscopy

NASA Astrophysics Data System (ADS)

Kraffert, Felix; Bahro, Daniel; Meier, Christoph; Denne, Maximilian; Colsmann, Alexander; Behrends, Jan

2017-09-01

Tandem solar cells constitute the most successful organic photovoltaic devices with power conversion efficiencies comparable to thin-film silicon solar cells. Especially their high open-circuit voltage - only achievable by a well-adjusted layer stacking - leads to their high efficiencies. Nevertheless, the microscopic processes causing the lossless recombination of charge carriers within the recombination zone are not well understood yet. We show that advanced pulsed electrically detected magnetic resonance techniques such as electrically detected (ED)-Rabi nutation measurements and electrically detected hyperfine sublevel correlation (ED-HYSCORE) spectroscopy help to understand the role of triplet excitons in these microscopic processes. We investigate fully working miniaturised organic tandem solar cells and detect current-influencing doublet states in different layers as well as triplet excitons located on the fullerene-based acceptor. We apply ED-HYSCORE in order to study the nuclear spin environment of the relevant electron/hole spins and detect a significant amount of the low abundant 13C nuclei coupled to the observer spins.

Isobar analog states (IAS), double isobar analog states (DIAS), configuration states (CS), and double configuration states (DCS) in halo nuclei. Halo isomers

NASA Astrophysics Data System (ADS)

Izosimov, I. N.

2015-10-01

It has been shown that IAS, DIAS, CS, and DCS can simultaneously have n-n, n-p, and p-p halo components in their wave functions. Differences in halo structure of the excited and ground states can result in the formation of isomers (halo-isomers). Both the Borromean and tango halo types can be observed for n-p configurations of atomic nuclei. The structure of the ground and excited states with different isospin quantum number in halo like nuclei is discussed. B(Mλ) and B(Eλ) for γ-transitions in 6,7,8Li, 8,9,10Be, 8,10,11B, 10,11,12,13,14C, 13,14,15,16,17N, 15,16,17,19O, and 17F are analyzed. Special attention is given to nuclei whose ground state does not exhibit halo structure but the excited state may have one.

Selective Reflection of Potassium Vapor Nanolayers in a Magnetic Field

NASA Astrophysics Data System (ADS)

Sargsyan, A.; Tonoyan, A.; Keaveney, J.; Hughes, I. G.; Adams, C. S.; Sarkisyan, D.

2018-03-01

The selective reflection of laser radiation from the interface between a dielectric window and the atomic vapors confined in a nanocell of thickness L ≈ 350 nm is used to develop effective Doppler-broadening- free spectroscopy of potassium atoms. A small atomic line width and a relation between the signal intensity and the transition probability allowed us to resolve four lines of atomic transitions responsible for the D1 lines of the 39K and 41K isotopes. Two groups containing four atomic transitions form in an applied magnetic field upon pumping by radiation with circular polarization σ+ or σ-. Different intensities (probabilities) of transitions for the σ+ and σ- excitations are detected in magnetic field B 0 ≈ A hfs /μB ≈ 165 G ( A hfs is the magnetic dipole constant for the ground state and μB is the Bohr magneton). A substantially different situation is observed at B ≫ B 0, since high symmetry appears for the two groups formed by radiation with circular polarization σ+ or σ-. Each group is the mirror image of the other group with respect to the frequency of the 42 S 1/2-42 P 1/2 transition, which additionally proves the occurrence of the complete Paschen-Back regime of the hyperfine structure at B ≈ 2.5 kG. A developed theoretical model well reproduces the experimental results. Possible practical applications are described. The results obtained can also be applied to the D 1 lines of 87Rb and 23Na.

Discovery of the Ubiquitous Cation NS+ in Space Confirmed by Laboratory Spectroscopy

NASA Astrophysics Data System (ADS)

Cernicharo, J.; Lefloch, B.; Agúndez, M.; Bailleux, S.; Margulès, L.; Roueff, E.; Bachiller, R.; Marcelino, N.; Tercero, B.; Vastel, C.; Caux, E.

2018-02-01

We report the detection in space of a new molecular species that has been characterized spectroscopically and fully identified from astrophysical data. The observations were carried out with the IRAM 30 m telescope. The molecule is ubiquitous as its J=2\\to 1 transition has been found in cold molecular clouds, prestellar cores, and shocks. However, it is not found in the hot cores of Orion-KL and in the carbon-rich evolved star IRC+10216. Three rotational transitions in perfect harmonic relation J\\prime =2/3/5 have been identified in the prestellar core B1b. The molecule has a 1Σ electronic ground state and its J=2\\to 1 transition presents the hyperfine structure characteristic of a molecule containing a nucleus with spin 1. A careful analysis of possible carriers shows that the best candidate is NS+. The derived rotational constant agrees within 0.3%–0.7% with ab initio calculations. NS+ was also produced in the laboratory to unambiguously validate the astrophysical assignment. The observed rotational frequencies and determined molecular constants confirm the discovery of the nitrogen sulfide cation in space. The chemistry of NS+ and related nitrogen-bearing species has been analyzed by means of a time-dependent gas-phase model. The model reproduces well the observed NS/NS+ abundance ratio, in the range 30–50, and indicates that NS+ is formed by reactions of the neutral atoms N and S with the cations SH+ and NH+, respectively.

Electron spin resonance of an irradiated single crystal of potassium hydrogen maleate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iwasaki, Machio; Itoh, Koichi

1963-09-15

Electron spin resonance absorptions of x-irradiated single crystals of potassium hydrogen maleate and potassium deuterium maleate were observed. Both compounds gave the same hyperfine structures, although the slightly sharper line widths were observed for the deuterium exchanged compound.

Magnetic Trapping and Coherent Control of Laser-Cooled Molecules

NASA Astrophysics Data System (ADS)

Williams, H. J.; Caldwell, L.; Fitch, N. J.; Truppe, S.; Rodewald, J.; Hinds, E. A.; Sauer, B. E.; Tarbutt, M. R.

2018-04-01

We demonstrate coherent microwave control of the rotational, hyperfine, and Zeeman states of ultracold CaF molecules, and the magnetic trapping of these molecules in a single, selectable quantum state. We trap about 5 ×103 molecules for almost 2 s at a temperature of 70 (8 ) μ K and a density of 1.2 ×105 cm-3. We measure the state-specific loss rate due to collisions with background helium.

Lifetime and relative g factor measurements in 104 , 106 , 108Pd isotopes

NASA Astrophysics Data System (ADS)

Ilie, G.; Werner, V.; Radeck, D.; Ahn, T.; Beausang, C. W.; Bettermann, L.; Casperson, R. J.; Chevrier, R.; Cooper, N.; Bonniwell, T. C.; Heinz, A.; Holland, E.; McCarthy, D.; Pauerstein, B.; Smith, M. K.; Terry, J. R.; Williams, E.

2011-10-01

The purpose of this research was the proof-of-principle for the new g-plunger technique to measure the deorientation and the lifetime of a state after an inverse kinematics reaction. The deorientation effect is due to the hyperfine interaction between the nuclear spin and the surrounding electron configurations. The attenuation of γ-ray angular distributions has been measured for the 21+ and 41+ states of 104Pd, 106Pd and 108Pd. The beams with energies of 324 MeV, 330 MeV and 336 MeV, respectively, were Coulomb excited into their 21+ state on a 24Mg target. Forward scattered Mg was detected after passing a Cu foil, which served as a stopper for the beam. We measured the time-dependence of the attenuation as a function of distance, in parallel to measuring the lifetimes of the 21+ and 41+ states. This attenuation is used to measure the g factor of the decaying states relative to each other. In this work, hyperfine parameters have been calibrated for the Pd isotopes. The results of this work and a discussion of the parameterization used to fit the data in this work will be presented. Research was supported by the U.S. Department of Energy under Grant No. DE-FG02-91ER-40609.

Using Hyperfine Structure Limits to Characterize the Formaldehyde Maser in G32.74-0.07

NASA Astrophysics Data System (ADS)

Araya, Esteban; Nazmus Sakib, Md; Olmi, Luca; Hofner, Peter; Kurtz, Stan; Hoffman, Ian M.; Linz, Hendrik

2018-06-01

Formaldehyde (H2CO) masers are a rare variety of astrophysical masers, but they have the virtue of exclusively tracing the interiors of high-mass star forming regions. We report observations conducted with the 305m Arecibo Telescope and the Karl G. Jansky Very Large Array (VLA) of the 6 cm H2CO maser in the region of high-mass star formation G32.74-0.07. This maser is among the narrowest H2CO masers known, and thus it is an excellent candidate to study the excitation of the hyperfine components of the transition. The Arecibo and VLA results are consistent, the maser flux density observed with Arecibo is recovered in the VLA image within the rms noise of the spectra, and the fitted line widths of the two observations agree to within formal errors. Our high signal-to-noise (~7 mJy rms) and high spectral resolution (0.05 km/s) observations allow us to set strong limits on the hyperfine structure of the line. The line profile is consistent with unsaturated emission, with a maser gain of approximately 3, and an amplified background radio continuum of ~1 mJy. VLA observations confirm the presence of a continuum source at the location of the maser. The continuum source is characterized by a spectral index of +0.9 at 5 GHz, which is indicative of thermal Bremsstrahlung in the optically thick/thin transition.

Reply to ``Comment on `Spin- and charge-ordering in oxygen-vacancy-ordered mixed-valence Sr4Fe4O11 ' ''

NASA Astrophysics Data System (ADS)

Ravindran, P.; Vidya, R.; Fjellvåg, H.; Kjekshus, A.

2008-04-01

Recently, using density-functional theoretical calculations, we have reported [Phys. Rev. B 74, 054422 (2006)] that formal Fe3+ ions reside at the square-pyramidal site and Fe4+ ions in the octahedral site in Sr4Fe4O11 . Based on the interpretation of experimental structural and Mössbauer data from the literature, Adler concludes that our previous first-principles results disagree with experiments on the assignment of oxidation states to Fe in the square-pyramidal and octahedral environments in Sr4Fe4O11 . From a critical examination of the structure data for Sr4Fe4O11 and related oxides with Fe in different oxidation states and theoretically simulated Mössbauer parameters (hyperfine field, isomer shift, and quadrupole splitting), here we show that information on charges residing on the different constituents cannot be directly derived either from experimental structure or Mössbauer data. From additional analyses of the chemical bonding on the basis of charge density, charge transfer, electron localization function, crystal orbital Hamilton population, Born effective charge, and partial density of states, we substantiate our previous assignment of formal Fe3+ and Fe4+ to the square-pyramidal and octahedral sites, respectively, in Sr4Fe4O11 .

The properties of 4'-N,N-dimethylaminoflavonol in the ground and excited states

NASA Astrophysics Data System (ADS)

Moroz, V. V.; Chalyi, A. G.; Roshal, A. D.

2008-09-01

The mechanism of protonation of 4-N,N-dimethylaminoflavonol and the structure of its protolytic forms in the ground and excited states were studied by electron absorption and fluorescence (steady-state and time-resolved) spectroscopy and with the use of the RM1 quantum-chemical method. A comparison of equilibrium constants and the theoretical enthalpies of formation showed that excitation should be accompanied by the inversion of the basicity of the electron acceptor groups of this compound and, as a consequence, changes in the structure of its monocationic form. An analysis of the spectral parameters of the protolytic 4-N,N-dimethylaminoflavonol forms, however, showed that their structure and the sequence of protonation in the excited state were the same as in the ground state. Changes in the structure of the monocation in the excited state were not observed because of the fast radiationless deactivation of this form and the occurrence of excited state intramolecular proton transfer in aprotic solvents.

The electronic structure of iron in rhyolitic and basaltic glasses at high pressure

NASA Astrophysics Data System (ADS)

Solomatova, N. V.; Jackson, J. M.; Sturhahn, W.; Roskosz, M.

2016-12-01

The physical properties of silicate melts within the Earth's mantle affect the chemical and thermal evolution of the Earth's interior. To understand melting processes within the Earth, it is imperative to determine the structure of silicate melts at high pressure. It has been proposed that iron-bearing silicate melts may exist in the lower mantle just above the core-mantle boundary [1]. The behavior of iron in mantle melts is poorly understood, but can be experimentally approximated by iron-bearing silicate glasses. Previous studies have conflicting conclusions on whether iron in lower mantle silicate melts goes through a high-spin to low-spin transition [2-4]. Additionally, the average coordination environment of iron in glasses is poorly constrained. XANES experiments on basaltic glasses have demonstrated that both four and six-fold coordinated iron may exist in significant amounts regardless of oxidation state [5] while conventional Mössbauer experiments have observed five-fold coordinated Fe2+ with small amounts of four and six-fold coordinated Fe2+ [6]. In an attempt to resolve these discrepancies, we have measured the hyperfine parameters of iron-bearing rhyolitic glass up to 115 GPa and basaltic glass up to 92 GPa in a neon pressure medium using time-resolved synchrotron Mössbauer spectroscopy at the Advanced Photon Source (Argonne National Laboratory, IL). We observed changes in the hyperfine parameters likely due to coordination changes as a result of increasing pressure. Our results indicate that iron does not undergo a high-spin to low-spin transition within the pressure range investigated. Changes in the electronic configuration, such as the spin state of iron affects the compressibility and thermal properties of melts. With the assumption that silica glasses can be used to model structural behavior in silicate melts, our study predicts that iron in chemically-complex silica-rich melts in the lower mantle likely exists in a high-spin state. Select references: [1] Williams and Garnero, Science 273, 1528-1530 (1996). [2] Nomura et al., Nature 473, 199-202 (2011). [3] Gu et al., Geophys. Res. Lett. 39 (2012). [4] Mao et al., Am. Mineral. 99, 415-423 (2014). [5] Wilke et al., Chem. Geology 220, 143-161 (2005). [6] Cottrell and Kelley Earth Planet. Sci. Lett. 305, 270-282 (2011).

Zeeman-hyperfine structures and isotope effect in the spectrum of Tl I

NASA Astrophysics Data System (ADS)

Bouazza, Safa; Sobolewski, Łukasz Marek; Kwela, Jerzy

2018-01-01

The Zeeman structures of seventeen lines of 205Tl I (Z = 81) covering the UV-NIR spectral range (351.92-1151.28) nm were investigated. Landé gJ-factors for eighteen levels were determined for the first time. Furthermore, we have performed fine structure studies for both even- and odd-configuration levels and determined the relevant parameters. For the 6 s 6p2 configuration we have refined the suggested level energies and predicted positions for missing levels. With regard to hyperfine structure (hfs), we have justified the surprisingly huge value of the magnetic hfs constant A(6s2 10 s) . Moreover, we have extracted the single-electron hfs constant parameter values for the lowest even-parity configurations of 205Tl I; for instance a10s10 (6s2 10 s) = 1015(9) MHz and a6s10 (6 s 6p2) = 217306(205) MHz. Regarding isotope shift analysis we have observed that Dirac-Fock calculations, preferably chosen to take into account the contribution of the p1/2 contact-electron, are in good agreement with experimental data for low-lying levels of each configuration under study.

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

PubMed

Barakat, Khaldoon A; Cundari, Thomas R; Omary, Mohammad A

2003-11-26

DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

Incommensurate to commensurate antiferromagnetism in CeRhAl 4 Si 2 : An Al 27 NMR study

DOE PAGES

Sakai, Hironori; Hattori, T.; Tokunaga, Y.; ...

2016-01-04

27Al nuclear magnetic resonance (NMR) experiments have been performed on a single crystal of CeRhAl 4Si 2, which is an antiferromagnetic Kondo-lattice compound with successive antiferromagnetic transitions of T N1 = 14 K and T N2 = 9 K at zero external field. In the paramagnetic state, the Knight shifts, quadrupolar frequency, and asymmetric parameter of electrical field gradient on the Al sites have been determined, which have local orthorhombic symmetry. The transferred hyperfine coupling constants are also determined. Here, analysis of the NMR spectra indicates that a commensurate antiferromagnetic structure exists below T N2, but an incommensurate modulation ofmore » antiferromagnetic moments is present in the antiferromagnetic state between T N1 and T N2. The spin-lattice relaxation rate suggests that the 4f electrons behave as local moments at temperatures above T N1.« less

Pulsed electron nuclear double resonance studies of the photoexcited triplet state of pentacene in p-terphenyl crystals at room temperature.

PubMed

Yago, Tomoaki; Link, Gerhard; Kothe, Gerd; Lin, Tien-Sung

2007-09-21

Pulsed electron nuclear double resonance (ENDOR) using a modified Davies-type [Phys. Lett. 47A, 1 (1974)] sequence is employed to study the hyperfine (HF) structure of the photoexcited triplet state of pentacene dispersed in protonated and deuterated p-terphenyl single crystals. The strong electron spin polarization and long phase memory time of triplet pentacene enable us to perform the ENDOR measurements on the S=1 spin system at room temperature. Proton HF tensor elements and spin density values of triplet pentacene are extracted from a detailed angular-dependent study in which the orientation of the magnetic field is varied systematically in two different pentacene planes. Analysis reveals that the pentacene molecule is no longer planar in the p-terphenyl host lattice. The distortion is more pronounced in the deuterated crystal where the unit cell dimensions are slightly smaller than those of the protonated crystal.

Entanglement of polar symmetric top molecules as candidate qubits.

PubMed

Wei, Qi; Kais, Sabre; Friedrich, Bretislav; Herschbach, Dudley

2011-10-21

Proposals for quantum computing using rotational states of polar molecules as qubits have previously considered only diatomic molecules. For these the Stark effect is second-order, so a sizable external electric field is required to produce the requisite dipole moments in the laboratory frame. Here we consider use of polar symmetric top molecules. These offer advantages resulting from a first-order Stark effect, which renders the effective dipole moments nearly independent of the field strength. That permits use of much lower external field strengths for addressing sites. Moreover, for a particular choice of qubits, the electric dipole interactions become isomorphous with NMR systems for which many techniques enhancing logic gate operations have been developed. Also inviting is the wider chemical scope, since many symmetric top organic molecules provide options for auxiliary storage qubits in spin and hyperfine structure or in internal rotation states. © 2011 American Institute of Physics

The Guanine Cation Radical: Investigation of Deprotonation States by ESR and DFT

PubMed Central

Adhikary, Amitava; Kumar, Anil; Becker, David; Sevilla, Michael D.

2008-01-01

This work reports ESR studies that identify the favored site of deprotonation of the guanine cation radical (G•+) in an aqueous medium at 77 K. Using ESR and UV-visible spectroscopy, one-electron oxidized guanine is investigated in frozen aqueous D2O solutions of 2′-deoxyguanosine (dGuo) at low temperatures at various pHs at which the guanine cation, G•+ (pH 3–5), singly deprotonated species, G(-H)• (pH 7–9) and doubly deprotonated species, G(-2H)•− (pH>11) are found. C-8-deuteration of dGuo to give 8-D-dGuo removes the major proton hyperfine coupling at C-8. This isolates the anisotropic nitrogen couplings for each of the three species and aids our analyses. These anisotropic nitrogen couplings were assigned to specific nitrogen sites by use of 15N substituted derivatives at N1, N2 N3 atoms in dGuo. Both ESR and UV-visible spectra are reported for each of the species: G•+, G(-H)•, and G(-2H)•−. The experimental anisotropic ESR hyperfine couplings are compared to those obtained from DFT calculations for the various tautomers of G(-H)•. Using the B3LYP/6–31G(d) method, the geometries and energies of G•+ and its singly deprotonated state in its two tautomeric forms, G(N1-H)• and G(N2-H)•, were investigated. In a non-hydrated state G(N2-H)• is found to be more stable than G(N1-H)• but on hydration with 7 water molecules G(N1-H)• is found to be more stable than G(N2-H)•. The theoretically calculated hyperfine coupling constants (HFCC) of G•+, G(N1-H)• and G(-2H)•− match the experimentally observed HFCCs best on hydration with 7 or more waters. For G(-2H)•−, the hyperfine coupling constant (HFCC) at the exocyclic nitrogen atom (N2) is especially sensitive to the number of hydrating water molecules; good agreement with experiment is not obtained until 9 or 10 waters of hydration are included. PMID:17125389

On the ground state of Yang-Mills theory

NASA Astrophysics Data System (ADS)

Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

2011-08-01

We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

Electron paramagnetic resonance study of neutral Mg acceptors in β-Ga2O3 crystals

NASA Astrophysics Data System (ADS)

Kananen, B. E.; Halliburton, L. E.; Scherrer, E. M.; Stevens, K. T.; Foundos, G. K.; Chang, K. B.; Giles, N. C.

2017-08-01

Electron paramagnetic resonance (EPR) is used to directly observe and characterize neutral Mg acceptors ( M gGa0 ) in a β-Ga2O3 crystal. These acceptors, best considered as small polarons, are produced when the Mg-doped crystal is irradiated at or near 77 K with x rays. During the irradiation, neutral acceptors are formed when holes are trapped at singly ionized Mg acceptors ( M gGa- ). Unintentionally present Fe3+ (3d5) and Cr3+ (3d3) transition-metal ions serve as the corresponding electron traps. The hole is localized in a nonbonding p orbital on a threefold-coordinated oxygen ion adjacent to an Mg ion at a sixfold-coordinated Ga site. These M gGa0 acceptors (S = 1/2) have a slightly anisotropic g matrix (principal values are 2.0038, 2.0153, and 2.0371). There is also partially resolved 69Ga and 71Ga hyperfine structure resulting from unequal interactions with the two Ga ions adjacent to the hole. With the magnetic field along the a direction, hyperfine parameters are 2.61 and 1.18 mT for the 69Ga nuclei at the two inequivalent neighboring Ga sites. The M gGa0 acceptors thermally convert back to their nonparamagnetic M gGa- charge state when the temperature of the crystal is raised above approximately 250 K.

Role of valence state of vanadium ions on structural and spectroscopic properties of sodium lead bismuth silicate glass ceramics

NASA Astrophysics Data System (ADS)

Rao, M. V. Sambasiva; Tirupataiah, Ch.; Kumar, A. Suneel; Narendrudu, T.; Suresh, S.; Ram, G. Chinna; Rao, D. Krishna

2018-04-01

Glass ceramics with composition 10Na2O- 30PbO-10Bi2O3-(50-x)SiO2: xV2O5 (0 ≤ x ≤ 5) were synthesized by melt quenching and heat treatment method. XRD and SEM studies have indicated that the samples contain well defined and randomly distributed grains of different crystalline phases. Optical absorption spectra of these samples exhibited two absorption bands at 629 and 835 nm which are the characteristics of V4+ ions. The EPR spectra of these samples have exhibited well resolved hyperfine structure consisting of sixteen-eight parallel and eight perpendicular lines with a raise in their intensity with an increase in the content of V2O5 up to 3 mol% indicates the increase of redox ratio V4+/V5+ in the glass ceramic matrix.

Identification of the Ga interstitial in Al(x)Ga(1-x)As by optically detected magnetic resonance

NASA Technical Reports Server (NTRS)

Kennedy, T. A.; Spencer, M. G.

1986-01-01

A new optically detected magnetic resonance spectrum in Al(x)Ga(1-x)As is reported and assigned to native Ga interstitials. Luminescence-quenching signals were observed over the energy region from 0.75 to 1.1 eV. The optically detected magnetic resonance is nearly isotropic, with spin-Hamiltonian parameters g = 2.025 + or - 0.006, central hyperfine splitting A(Ga-69) = 0.050 + or - 0.001/cm, and A(Ga-71) = 0.064 + or - 0.001/cm for H near the 001 line. The strong hyperfine coupling denotes an electronic state of A1 symmetry, which current theories predict for the Ga interstitial but not the Ga antisite. The slight anisotropy probably indicates that the Ga(i) is paired with a second, unknown defect.

Hyperfine field, electric field gradient, quadrupole coupling constant and magnetic properties of challenging actinide digallide

NASA Astrophysics Data System (ADS)

Khan, Sajid; Yazdani-Kachoei, M.; Jalali-Asadabadi, S.; Ahmad, Iftikhar

2017-12-01

In this paper, we explore the structural and magnetic properties as well as electric field gradient (EFG), hyperfine field (HFF) and quadrupole coupling constant in actinide digallide AcGa2 (Ac = U, Np, Pu) using LDA, GGA, LDA+U, GGA+U and hybrid functional with Wu-Cohen Generalized Gradient approximation HF-WC. Relativistic effects of the electrons are considered by including spin-orbit coupling. The comparison of the calculated structural parameters and magnetic properties with the available experimental results confirms the consistency and hence effectiveness of our theoretical tools. The calculated magnetic moments demonstrate that UGa2 and NpGa2 are ferromagnetic while PuGa2 is antiferromagnetic in nature. The EFG of AcGa2 is reported for the first time. The HFF, EFG and quadrupole coupling constant in AcGa2 (Ac = U, Np, Pu) are mainly originated from f-f and p-p contributions of Ac atom and p-p contribution of Ga atom.

The optical depth of the 158 micron forbidden C-12 II line - Detection of the F = 1 - 0 forbidden C-13 II hyperfine-structure component. [in Orion nebula

NASA Technical Reports Server (NTRS)

Stacey, G. J.; Townes, C. H.; Geis, N.; Madden, S. C.; Herrmann, F.; Genzel, R.; Poglitsch, A.; Jackson, J. M.

1991-01-01

The detection of the F = 1 - 0 hyperfine component of the 158-micron forbidden C-13 II fine-structure line in the interstellar medium is reported. A 12-point intensity map was obtained of the forbidden C-13 distribution over the inner 190-arcsec (R.A.) X 190-arcsec (decl.) regions of the Orion Nebula using an imaging Fabry-Perot interferometer. The forbidden C-12 II/C-13 II line intensity ratio varies significantly over the region mapped. It is highest (86 +/-0) in the core of the Orion H II region, and significantly lower (62 +/-7) in the outer regions of the map, reflecting higher optical depth in the forbidden C-12 II line here. It is suggested that this enhanced optical depth is the result of limb brightening of the optically thin forbidden C-13 II line at the edges of the bowl-shaped H II region blister.

The hyperfine excitation of OH radicals by He

NASA Astrophysics Data System (ADS)

Marinakis, Sarantos; Kalugina, Yulia; Lique, François

2016-04-01

Hyperfine-resolved collisions between OH radicals and He atoms are investigated using quantum scattering calculations and the most recent ab initio potential energy surface, which explicitly takes into account the OH vibrational motion. Such collisions play an important role in astrophysics, in particular in the modelling of OH masers. The hyperfine-resolved collision cross sections are calculated for collision energies up to 2500 cm-1 from the nuclear spin free scattering S-matrices using a recoupling technique. The collisional hyperfine propensities observed are discussed. As expected, the results from our work suggest that there is a propensity for collisions with ΔF = Δj. The new OH-He hyperfine cross sections are expected to significantly help in the modelling of OH masers from current and future astronomical observations. Contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)", edited by Gerardo Delgado Barrio, Andrey Solov'Yov, Pablo Villarreal, Rita Prosmiti.

Structures and reaction pathways of the molybdenum centres of sulfite-oxidizing enzymes by pulsed EPR spectroscopy.

PubMed

Enemark, John H; Astashkin, Andrei V; Raitsimring, Arnold M

2008-12-01

SOEs (sulfite-oxidizing enzymes) are physiologically vital and occur in all forms of life. During the catalytic cycle, the five-co-ordinate square pyramidal oxo-molybdenum active site passes through the Mo(V) state, and intimate details of the structure can be obtained from variable frequency pulsed EPR spectroscopy through the hyperfine and nuclear quadrupole interactions of nearby magnetic nuclei. By employing variable spectrometer operational frequencies, it is possible to optimize the measurement conditions for difficult quadrupolar nuclei of interest (e.g. (17)O, (33)S, (35)Cl and (37)Cl) and to simplify the interpretation of the spectra. Isotopically labelled model Mo(V) compounds provide further insight into the electronic and geometric structures and chemical reactions of the enzymes. Recently, blocked forms of SOEs having co-ordinated sulfate, the reaction product, were detected using (33)S (I=3/2) labelling. This blocking of product release is a possible contributor to fatal human sulfite oxidase deficiency in young children.

Zero Quantum Coherence in a Series of Covalent Spin-Correlated Radical Pairs.

PubMed

Nelson, Jordan N; Krzyaniak, Matthew D; Horwitz, Noah E; Rugg, Brandon K; Phelan, Brian T; Wasielewski, Michael R

2017-03-23

Photoinitiated subnanosecond electron transfer within covalently linked electron donor-acceptor molecules can result in the formation of a spin-correlated radical pair (SCRP) with a well-defined initial singlet spin configuration. Subsequent coherent mixing between the SCRP singlet and triplet m s = 0 spin states, the so-called zero quantum coherence (ZQC), is of potential interest in quantum information processing applications because the ZQC can be probed using pulse electron paramagnetic resonance (pulse-EPR) techniques. Here, pulse-EPR spectroscopy is utilized to examine the ZQC oscillation frequencies and ZQC dephasing in three structurally well-defined D-A systems. While transitions between the singlet and triplet m s = 0 spin states are formally forbidden (Δm s = 0), they can be addressed using specific microwave pulse turning angles to map information from the ZQC onto observable single quantum coherences. In addition, by using structural variations to tune the singlet-triplet energy gap, the ZQC frequencies determined for this series of molecules indicate a stronger dependence on the electronic g-factor than on electron-nuclear hyperfine interactions.

Mossbauer effect in dilute iron alloys

NASA Technical Reports Server (NTRS)

Singh, J. J.

1975-01-01

The effects of variable concentration, x, of Aluminum, Germanium, and Lanthanum atoms in Iron lattice on various Mossbauer parameters was studied. Dilute binary alloys of (Fe-Al), (Fe-Ge), (Fe-Al) containing up to x = 2 a/o of the dilute constituent were prepared in the form of ingots and rolled to a thickness of 0.001 in. Mossbauer spectra of these targets were then studied in transmission geometry to measure changes in the hyperfine field, peak widths isomer shifts as well as the ratio of the intensities of peaks (1,6) to the intensities of peaks (2,5). It was shown that the concept of effective hyperfine structure field in very dilute alloys provides a useful means of studying the effects of progressively increasing the solute concentration on host lattice properties.

Studies of Landé gJ-factors of singly ionized lanthanum by laser-induced fluorescence spectroscopy

NASA Astrophysics Data System (ADS)

Werbowy, S.; Güney, C.; Windholz, L.

2016-08-01

Laser-induced fluorescence spectroscopy, using a cooled hollow cathode discharge lamp as source of ions, was used to observe the Zeeman splitting of 18 lines of La II in the wavelength range 629.6-680.9 nm, in external intermediate magnetic fields up to 800 G. The recorded hyperfine-Zeeman patterns were analyzed in detail using already known accurate hyperfine structure A- and B-constants. From the recordings the Landé gJ-factors for some levels belonging to the 5d2, 5d6s, 5d6p, 4f5d, 4f6s and 4f6p configurations of La II were determined. The obtained experimental gJ-factors are compared with earlier measurements and theoretical calculations.

Effects of thermal annealing on the radiation produced electron paramagnetic resonance spectra of bovine and equine tooth enamel: Fossil and modern

NASA Astrophysics Data System (ADS)

Weeks, Robert A.; Bogard, James S.; Elam, J. Michael; Weinand, Daniel C.; Kramer, Andrew

2003-06-01

The concentration of stable radiation-induced paramagnetic states in fossil teeth can be used as a measure of sample age. Temperature excursions >100 °C, however, can cause the paramagnetic state clock to differ from the actual postmortem time. We have heated irradiated enamel from both fossilized bovid and modern equine (MEQ) teeth for 30 min in 50 °C increments from 100 to 300 °C, measuring the electron paramagnetic resonance (EPR) spectrum after each anneal, to investigate such effects. Samples were irradiated again after the last anneal, with doses of 300-1200 Gy from 60Co photons, and measured. Two unirradiated MEQ samples were also annealed for 30 min at 300 °C, one in an evacuated EPR tube and the other in a tube open to the atmosphere, and subsequently irradiated. The data showed that hyperfine components attributed to the alanine radical were not detected in the irradiated MEQ sample until after the anneals. The spectrum of the MEQ sample heated in air and then irradiated was similar to that of the heat treated fossil sample. We conclude that the hyperfine components are due to sample heating to temperatures/times >100 °C/30 min and that similarities between fossil and MEQ spectra after the 300 °C/30 min MEQ anneal are also due to sample heating. We conclude that the presence of the hyperfine components in spectra of fossil tooth enamel indicate that such thermal events occurred either at the time of death, or during the postmortem history.

Identification of the altered pyrrole in the isomeric sulfmyoglobins: hyperfine shift patterns as indicators of ring saturation in ferric chlorins.

PubMed

Chatfield, M J; La Mar, G N; Smith, K M; Leung, H K; Pandey, R K

1988-03-08

Analysis of the 1H NMR hyperfine shift patterns of isomeric sulfmyoglobins is carried out in the met-aquo and met-cyano states to determine the site of saturation in each protein. The utility of the patterns for structure elucidation is established by specific deuterium labeling of the heme methyls of the terminal base product. On the basis of the known saturation of ring B in this isomer [Chatfield, M.J., La Mar, G.N., Lecomte, J.T.J., Balch, A.L., Smith, K.M., & Langry, K.C. (1986) J. Am. Chem. Soc. 108, 7108-7110], the methyl resonance of the saturated ring is found to have strongly attenuated contact shift. Thus, the heme methyl contact shift pattern is diagnostic for the saturated pyrrole in the high-spin state. This rationale is then applied to analyze the assigned NMR spectra of the initial and terminal acid sulfmyoglobin products, revealing that the same ring B is saturated in each isomer. In contrast, the heme methyl contact shift pattern in low-spin ferric complexes reveals that the methyls both on the affected pyrrole and on the trans pyrrole are influenced similarly on sulfmyoglobin formation, precluding the use of this methyl shift pattern as a unique indicator of the site of saturation. Identification of exchangeable proximal histidine resonances for met-aquo sulfmyoglobin complexes with shifts similar to that in native myoglobin dictates inconsequential axial alterations in the sulfmyoglobins, while location of downfield meso proton resonances analogous to those of the native protein demonstrates the retention of the coordinate water in the active site of met-sulfmyoglobin.

Isobar analog states (IAS), double isobar analog states (DIAS), configuration states (CS), and double configuration states (DCS) in halo nuclei. Halo isomers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Izosimov, I. N., E-mail: izosimov@jinr.ru

2015-10-15

It has been shown that IAS, DIAS, CS, and DCS can simultaneously have n-n, n-p, and p-p halo components in their wave functions. Differences in halo structure of the excited and ground states can result in the formation of isomers (halo-isomers). Both the Borromean and tango halo types can be observed for n-p configurations of atomic nuclei. The structure of the ground and excited states with different isospin quantum number in halo like nuclei is discussed. B(Mλ) and B(Eλ) for γ-transitions in {sup 6,7,8}Li, {sup 8,9,10}Be, {sup 8,10,11}B, {sup 10,11,12,13,14}C, {sup 13,14,15,16,17}N, {sup 15,16,17,19}O, and {sup 17}F are analyzed. Specialmore » attention is given to nuclei whose ground state does not exhibit halo structure but the excited state may have one.« less

Mössbauer spectroscopy and the structure of interfaces on the atomic scale in metallic nanosystems

NASA Astrophysics Data System (ADS)

Uzdin, V. M.

2007-10-01

A microscopic model of the formation of an alloy on the interface has been constructed, which takes into account the exchange of atoms with the substrate atoms and the “floating up” of the latter into the upper layers in the process of epitaxial growth. The self-consistent calculations of atomic magnetic moments of spatially inhomogeneous structures obtained in this case are used for the interpretation of data of Mössbauer spectroscopy. The proposed scenario of mixing leads to the appearance of a preferred direction in the sample and the asymmetry of interfaces in the direction of epitaxial growth. In the multilayer M 1/ M 2 ( M 1,2 = Fe, Cr, V, Sn, or Ag) systems, this asymmetry makes it possible to understand the difference in the magnetic behavior of M 1-on M 2 and M 2-on- M 1 interfaces which has been observed experimentally. The correlation between the calculated distributions of magnetic moments and the measured distributions of hyperfine fields at iron atoms confirms the assumption about their proportionality for a broad class of metallic multilayer systems. However, a linear decrease of hyperfine fields at the 57Fe nuclei with increasing number of impurity atoms among the nearest and next-nearest neighbors is not confirmed for Fe/Cr systems, although is correct in Fe/V superlattices. In the Fe/Cr multilayer systems, the experimentally measured value of magnetoresistance grows with increasing fraction of the “floated up” atoms of 57Fe. Thus, it is the bulk scattering by impurity atoms that gives the basic contribution to the effect of giant magnetoresistance. The problem of the influence of mixing and adsorption of hydrogen in the vanadium layers on the state of the spin-density wave in V/Cr superlattices has been considered.

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

NASA Astrophysics Data System (ADS)

Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

2018-03-01

Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

Electric dipole hyperfine structure of TIF

NASA Astrophysics Data System (ADS)

Hinds, Edward A.; Sandars, P. G. H.

1980-02-01

The authors have calculated the electric dipole interaction energy of the 205TI nucleus in TIF assuming a nonzero electric dipole moment dp on the proton. The result is used in the accompanying experimental paper to obtain a new value of (-1.4+/-6)×10-21 e cm for dp.

Beam maser measurements of CH3OH rotational transitions

NASA Technical Reports Server (NTRS)

Gaines, L.; Casleton, K. H.; Kukolich, S. G.

1974-01-01

Precise measurements of rotational transitions in methanol are reported that were made by means of beam maser spectrometers. No hyperfine structure was resolved at a resonance line width of 8 kHz. Accurate center frequencies for the transitions measured are useful for determining Doppler shifts for observed interstellar lines.

Atomic Spectra and the Vector Model

NASA Astrophysics Data System (ADS)

Candler, A. C.

2015-05-01

12. Displaced terms; 13. Combination of several electrons; 14. Short periods; 15. Long periods; 16. Rare earths; 17. Intensity relsations; 18. Sum rules and (jj) coupling; 19. Series limit; 20. Hyperfine structure; 21. Quadripole radiation; 22. Fluorescent crystals; Appendix 5. Key to references; Appendix 6. Bibliography; Subject index; Author index.

UTC Dissemination to the Real-Time User

NASA Technical Reports Server (NTRS)

Levine, Judah

1996-01-01

The current definition of Coordinated Universal Time (UTC) dates from 1972. The duration of a UTC second is defined in terms of the frequency of a hyperfine transition in the ground state of cesium. This standard frequency is realized in a number of different laboratories using ensembles of commercial cesium clocks and a few primary frequency standards. The data from all of these devices are transmitted periodically to the Bureau International des Poids et Mesures (BIPM) in Sevres, France, where they are combined in a statistical procedure to produce International Atomic Time (TAI). The time of this scale is adjusted as needed ('coordinated') by adding or dropping integer seconds so as to keep it within plus or minus 0.9 s of UT1, a time scale based on the observation of the transit times of stars and corrected for the predicted seasonal variations in these observations. When the leap seconds are included into TAI, the result is called UTC. The difference between TAI and UTC is therefore an exact integer number of seconds. This difference is currently 29 s and will become 30 s at 0 UTC on 1 January 1996.

Far-Ultraviolet Observations of the Circumstellar Gas in the 2 Andromedae System

NASA Astrophysics Data System (ADS)

Cheng, K.-P.; Neff, James E.

2003-02-01

The A5 star β Pictoris is a possible young planetary system and has the best-studied circumstellar disk. Our visible and ultraviolet observations of 2 Andromedae indicated that this A3 star has β Pictoris-like gas infall. We present the far-ultraviolet spectrum (905-1195 Å) of 2 And we obtained with the NASA-CNES-CSA Far Ultraviolet Spectroscopic Explorer (FUSE). Unlike β Pic, 2 And's FUSE spectrum does not show strong chromospheric emission lines from C III and O VI. However, 2 And's FUSE spectrum contains many nonphotospheric lines that allow us to probe the circumstellar gas. For example, between 1120 and 1140 Å, we detected several Fe III absorption lines arising from hyperfine levels of ground state, which cannot be formed in the interstellar medium. These lines are good diagnostics of the circumstellar gas. We also detected circumstellar Fe II, Cr III, Mn III, and O I (1D) lines. The simultaneous presence of these species suggests that the circumstellar environment of 2 And could include regions with different temperatures and densities.

First FAMU observation of muon transfer from μp atoms to higher-Z elements

NASA Astrophysics Data System (ADS)

Mocchiutti, E.; Bonvicini, V.; Carbone, R.; Danailov, M.; Furlanetto, E.; Gadedjisso-Tossou, K. S.; Guffanti, D.; Pizzolotto, C.; Rachevski, A.; Stoychev, L.; Vallazza, E.; Zampa, G.; Niemela, J.; Ishida, K.; Adamczak, A.; Baccolo, G.; Benocci, R.; Bertoni, R.; Bonesini, M.; Chignoli, F.; Clemenza, M.; Curioni, A.; Maggi, V.; Mazza, R.; Moretti, M.; Nastasi, M.; Previtali, E.; Bakalov, D.; Danev, P.; Stoilov, M.; Baldazzi, G.; Campana, G.; D'Antone, I.; Furini, M.; Fuschino, F.; Labanti, C.; Margotti, A.; Meneghini, S.; Morgante, G.; Rignanese, L. P.; Rossi, P. L.; Zuffa, M.; Cervi, T.; De Bari, A.; Menegolli, A.; De Vecchi, C.; Nardò, R.; Rossella, M.; Tomaselli, A.; Colace, L.; De Vincenzi, M.; Iaciofano, A.; Somma, F.; Tortora, L.; Ramponi, R.; Vacchi, A.

2018-02-01

The FAMU experiment aims to accurately measure the hyperfine splitting of the ground state of the muonic hydrogen atom. A measurement of the transfer rate of muons from hydrogen to heavier gases is necessary for this purpose. In June 2014, within a preliminary experiment, a pressurized gas-target was exposed to the pulsed low-energy muon beam at the RIKEN RAL muon facility (Rutherford Appleton Laboratory, U.K.). The main goal of the test was the characterization of both the noise induced by the pulsed beam and the X-ray detectors. The apparatus, to some extent rudimental, has served admirably to this task. Technical results have been published that prove the validity of the choices made and pave the way for the next steps. This paper presents the results of physical relevance of measurements of the muon transfer rate to carbon dioxide, oxygen, and argon from non-thermalized excited μp atoms. The analysis methodology and the approach to the systematics errors are useful for the subsequent study of the transfer rate as function of the kinetic energy of the μp currently under way.

High-precision optical measurement of the 2S hyperfine interval in atomic hydrogen.

PubMed

Kolachevsky, N; Fischer, M; Karshenboim, S G; Hänsch, T W

2004-01-23

We have applied an optical method to the measurement of the 2S hyperfine interval in atomic hydrogen. The interval has been measured by means of two-photon spectroscopy of the 1S-2S transition on a hydrogen atomic beam shielded from external magnetic fields. The measured value of the 2S hyperfine interval is equal to 177 556 860(16) Hz and represents the most precise measurement of this interval to date. The theoretical evaluation of the specific combination of 1S and 2S hyperfine intervals D21 is in fair agreement (within 1.4 sigma) with the value for D21 deduced from our measurement.

LOCAL MAGNETIC BEHAVIOR OF 54Fe in EuFe2As2 AND Eu0.5K0.5Fe2As2: MICROSCOPIC STUDY USING TIME DIFFERENTIAL PERTURBED ANGULAR DISTRIBUTION (TDPAD) SPECTROSCOPY

NASA Astrophysics Data System (ADS)

Mohanta, S. K.; Mishra, S. N.; Davane, S. M.; Layek, S.; Hossain, Z.

2013-12-01

In this paper, we report the time differential perturbed angular distribution measurements of 54Fe on a polycrystalline EuFe2As2 and Eu0.5K0.5Fe2As2. The hyperfine field and nuclear spin-relaxation rate are strongly temperature dependent in the paramagnetic state suggesting strong spin fluctuation in the parent compound. The local susceptibility show Curie-Weiss-like temperature dependence and Korringa-like relaxation in the tetragonal phase indicating the presence of local moment. In the orthorhombic phase, the hyperfine field behavior suggesting quasi two-dimensional magnetic ordering. The experimental results are in a good agreement with first-principle calculations based on density functional theory.

Theoretical studies of alkyl radicals in the NaY and HY zeolites.

PubMed

Ghandi, Khashayar; Zahariev, Federico E; Wang, Yan Alexander

2005-08-18

Interplay of quantum mechanical calculations and experimental data on hyperfine coupling constants of ethyl radical in zeolites at several temperatures was engaged to study the geometries and binding energies and to predict the temperature dependence of hyperfine splitting of a series of alkyl radicals in zeolites for the first time. The main focus is on the hyperfine interaction of alkyl radicals in the NaY and HY zeolites. The hyperfine splitting for neutral free radicals and free radical cations is predicted for different zeolite environments. This information can be used to establish the nature of the muoniated alkyl radicals in the NaY and HY zeolites via muSR experiments. The muon hyperfine coupling constants of the ethane radical cation in these zeolites are very large with relatively little dependence on temperature. It was found that the intramolecular dynamics of alkyl free radicals are only weakly affected by their strong binding to zeolites. In contrast, the substrate binding has a significant effect on their intermolecular dynamics.

Innovation and reliability of atomic standards for PTTI applications

NASA Technical Reports Server (NTRS)

Kern, R.

1981-01-01

Innovation and reliability in hyperfine frequency standards and clock systems are discussed. Hyperfine standards are defined as those precision frequency sources and clocks which use a hyperfine atomic transition for frequency control and which have realized significant commercial production and acceptance (cesium, hydrogen, and rubidium atoms). References to other systems such as thallium and ammonia are excluded since these atomic standards have not been commercially exploited in this country.

High-Resolution THz Measurements of BrO Generated in AN Inductively Coupled Plasma

NASA Astrophysics Data System (ADS)

Nemchick, Deacon J.; Drouin, Brian

2017-06-01

Building upon the foundation provided by previous work, the X_{1}^{2}Π_{3/2} and X_{2}^{2}Π_{1/2} states of the transient radical, BrO, were interrogated in previously unprobed spectral regions (0.5 to 1.7 THz) by employing JPL developed high-resolution cascaded frequency multiplier sources. Like other members of the halogen monoxides (XO), this species has been the target of several recent atmospheric remote sensing studies and is a known participant in a catalytic ozone degradation cycle. For the current work, BrO is generated in an inductively coupled plasma under dynamic flow conditions and rotational lines are observed directly at their Doppler-limited resolution. New spectral transitions including those owing to both the ground (ν=0) and excited (ν=1 and 2) vibrational states of isotopologues composed of permutations of natural abundance ^{16}O, ^{18}O, ^{79}Br, and ^{81}Br are fit to a global Hamiltonian containing both fine and hyperfine terms. In addition to further refining existing spectroscopic parameters, new observations will be made available to remote detection communities through addition to the JPL catalog. New findings will be discussed along with future plans to extend these studies to other halogen monoxides (X=Cl and I) and the more massive halogen dioxides (OXO & XOO).

Influence of the ac-Stark shift on GPS atomic clock timekeeping

NASA Astrophysics Data System (ADS)

Formichella, V.; Camparo, J.; Tavella, P.

2017-01-01

The ac-Stark shift (or light shift) is a fundamental aspect of the field/atom interaction arising from virtual transitions between atomic states, and as Alfred Kastler noted, it is the real-photon counterpart of the Lamb shift. In the rubidium atomic frequency standards (RAFS) flying on Global Positioning System (GPS) satellites, it plays an important role as one of the major perturbations defining the RAFS' frequency: the rf-discharge lamp in the RAFS creates an atomic signal via optical pumping and simultaneously perturbs the atoms' ground-state hyperfine splitting via the light shift. Though the significance of the light shift has been known for decades, to date there has been no concrete evidence that it limits the performance of the high-quality RAFS flying on GPS satellites. Here, we show that the long-term frequency stability of GPS RAFS is primarily determined by the light shift as a consequence of stochastic jumps in lamplight intensity. Our results suggest three paths forward for improved GPS system timekeeping: (1) reduce the light-shift coefficient of the RAFS by careful control of the lamp's spectrum; (2) operate the lamp under conditions where lamplight jumps are not so pronounced; and (3) employ a light source for optical pumping that does not suffer pronounced light jumps (e.g., a diode laser).

FeRh ground state and martensitic transformation

DOE PAGES

Zarkevich, Nikolai A.; Johnson, Duane D.

2018-01-09

Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit imaginary modes at M points in the Brillouin zone, indicating a premartensitic instability, which is a precursor to a martensitic transformation at low temperatures. Combining electronic-structure calculations with ab initio molecular dynamics, conjugate gradient relaxation, and the solid-state nudged-elastic band methods, we predict that AFM B2 FeRh becomes unstable at ambient pressure and transforms without a barrier to an AFM(111) orthorhombic (martensitic) ground state below 90±10K. In conclusion,more » we also consider competing structures, in particular, a tetragonal AFM(100) phase that is not the global ground state, as proposed, but a constrained solution.« less

Hyperfine fields and anisotropy of the orbital moment in epitaxial Mn5Ge3 films studied by 55Mn NMR

NASA Astrophysics Data System (ADS)

Kalvig, R.; Jedryka, E.; Wojcik, M.; Allodi, G.; De Renzi, R.; Petit, M.; Michez, L.

2018-05-01

55Mn NMR was used to perform the atomic-scale study of the anisotropic properties of Mn5Ge3 /Ge(111) epitaxial films with thicknesses between 9 and 300 nm. The NMR spectra have been recorded as a function of strong external magnetic field applied in the film plane and perpendicular to it. Two 55Mn NMR resonances have been observed, corresponding to the two manganese sites 4 d and 6 g , in the hexagonal D 88 structure; in zero field their frequency is centered around 207.5 and 428 MHz, respectively. The anisotropy of 55Mn hyperfine fields between the hexagonal c direction and the c plane at both Mn sites was evidenced and attributed to the anisotropic term due to the unquenched Mn orbital momentum. The anisotropy of the orbital contribution to hyperfine fields was determined as 1.52 T in the 4 d site and up to 2.77 T in the 6 g site. The 4 d site reveals a quadrupolar interaction due to the strong electric field gradient: Vz z=5.3 ×1019V/m2 in this site, which is shown to be oriented along the hexagonal c axis.

Frequency swept microwaves for hyperfine decoupling and time domain dynamic nuclear polarization

PubMed Central

Hoff, Daniel E.M.; Albert, Brice J.; Saliba, Edward P.; Scott, Faith J.; Choi, Eric J.; Mardini, Michael; Barnes, Alexander B.

2015-01-01

Hyperfine decoupling and pulsed dynamic nuclear polarization (DNP) are promising techniques to improve high field DNP NMR. We explore experimental and theoretical considerations to implement them with magic angle spinning (MAS). Microwave field simulations using the high frequency structural simulator (HFSS) software suite are performed to characterize the inhomogeneous phase independent microwave field throughout a 198 GHz MAS DNP probe. Our calculations show that a microwave power input of 17 W is required to generate an average EPR nutation frequency of 0.84 MHz. We also present a detailed calculation of microwave heating from the HFSS parameters and find that 7.1% of the incident microwave power contributes to dielectric sample heating. Voltage tunable gyrotron oscillators are proposed as a class of frequency agile microwave sources to generate microwave frequency sweeps required for the frequency modulated cross effect, electron spin inversions, and hyperfine decoupling. Electron spin inversions of stable organic radicals are simulated with SPINEVOLUTION using the inhomogeneous microwave fields calculated by HFSS. We calculate an electron spin inversion efficiency of 56% at a spinning frequency of 5 kHz. Finally, we demonstrate gyrotron acceleration potentials required to generate swept microwave frequency profiles for the frequency modulated cross effect and electron spin inversions. PMID:26482131

Mineralogical characterization of Greda clays and monitoring of their phase transformations on thermal treatment

NASA Astrophysics Data System (ADS)

Panduro, E. Chavez; Cabrejos, J. Bravo

2010-01-01

The mineralogical characterization of two clay samples from the Central Andean Region of Peru, denominated White Greda and Red Greda, is reported. These clays contain the clay minerals mica and illite respectively. Both clays were treated thermally in an oxidising atmosphere under controlled conditions up to 1,100°C with the purpose of obtaining information about structural changes that may be useful for pottery manufacture. X-ray fluorescence was used for the elemental characterization of the samples and X-ray diffractometry was used to determine the collapse and formation of the mineral phases present in the samples caused by thermal treatment. At temperatures above 1,000°C it is observed the formation of spinel in the case of White Greda and of hematite, corundum and cristobalite in the case of Red Greda. Room temperature transmission Mössbauer spectroscopy allowed the monitoring of the variation of the hyperfine parameters with the thermal treatment temperature; In the case of the evolution of the quadruple splitting of the paramagnetic Fe3 + sites with temperature, in both clays, the analyses reproduced results such as the “camel back” curve shape, found by other workers (Wagner and Wagner, Hyperfine Interact 154:35-82, 2004; Wagner and Kyek, Hyperfine Interact 154:5-33, 2004).

Frequency swept microwaves for hyperfine decoupling and time domain dynamic nuclear polarization.

PubMed

Hoff, Daniel E M; Albert, Brice J; Saliba, Edward P; Scott, Faith J; Choi, Eric J; Mardini, Michael; Barnes, Alexander B

2015-11-01

Hyperfine decoupling and pulsed dynamic nuclear polarization (DNP) are promising techniques to improve high field DNP NMR. We explore experimental and theoretical considerations to implement them with magic angle spinning (MAS). Microwave field simulations using the high frequency structural simulator (HFSS) software suite are performed to characterize the inhomogeneous phase independent microwave field throughout a 198GHz MAS DNP probe. Our calculations show that a microwave power input of 17W is required to generate an average EPR nutation frequency of 0.84MHz. We also present a detailed calculation of microwave heating from the HFSS parameters and find that 7.1% of the incident microwave power contributes to dielectric sample heating. Voltage tunable gyrotron oscillators are proposed as a class of frequency agile microwave sources to generate microwave frequency sweeps required for the frequency modulated cross effect, electron spin inversions, and hyperfine decoupling. Electron spin inversions of stable organic radicals are simulated with SPINEVOLUTION using the inhomogeneous microwave fields calculated by HFSS. We calculate an electron spin inversion efficiency of 56% at a spinning frequency of 5kHz. Finally, we demonstrate gyrotron acceleration potentials required to generate swept microwave frequency profiles for the frequency modulated cross effect and electron spin inversions. Copyright © 2015 Elsevier Inc. All rights reserved.

Electron electric dipole moment and hyperfine interaction constants for ThO

NASA Astrophysics Data System (ADS)

Fleig, Timo; Nayak, Malaya K.

2014-06-01

A recently implemented relativistic four-component configuration interaction approach to study P- and T-odd interaction constants in atoms and molecules is employed to determine the electron electric dipole moment effective electric field in the Ω=1 first excited state of the ThO molecule. We obtain a value of Eeff=75.2GV/cm with an estimated error bar of 3% and 10% smaller than a previously reported result (Skripnikov et al., 2013). Using the same wavefunction model we obtain an excitation energy of TvΩ=1=5410 (cm), in accord with the experimental value within 2%. In addition, we report the implementation of the magnetic hyperfine interaction constant A|| as an expectation value, resulting in A||=-1339 (MHz) for the Ω=1 state in ThO. The smaller effective electric field increases the previously determined upper bound (Baron et al., 2014) on the electron electric dipole moment to |de|<9.7×10-29e cm and thus mildly mitigates constraints to possible extensions of the Standard Model of particle physics.

The 68mCu/68Cu isotope as a new probe for hyperfine studies: The nuclear moments

NASA Astrophysics Data System (ADS)

Fenta, A. S.; Pallada, S.; Correia, J. G.; Stachura, M.; Johnston, K.; Gottberg, A.; Mokhles Gerami, A.; Röder, J.; Grawe, H.; Brown, B. A.; Köster, U.; Mendonça, T. M.; Ramos, J. P.; Marsh, B. A.; Day Goodacre, T.; Amaral, V. S.; Pereira, L. M. C.; Borge, M. J. G.; Haas, H.

2016-09-01

Time Differential Perturbed Angular Correlation of γ-rays (TDPAC) experiments were performed for the first time in the decay of 68m Cu (6-, 721 \\text{keV}, 3.75 \\text{min}) produced at the ISOLDE facility at CERN. Due to the short half-life of the source isotope, the measurements were carried out online. The intermediate state (2+, 84.1 \\text{keV}, 7.84 \\text{ns}) offers the unique opportunity to study the electromagnetic fields acting at a copper probe in condensed matter via hyperfine interactions. The present work allowed determination of the nuclear moments for this state. The electric quadrupole moment |Q(2+,84.1 \\text{keV})|=0.110(3) \\text{b} was obtained from an experiment performed in Cu2O and the magnetic dipole moment |μ|=2.857(6) μ_\\text{N} from measurements in cobalt and nickel foils. The results are discussed in the framework of shell model calculations and the additivity rule for nuclear moments with respect to the robustness of the N = 40 sub-shell.

Observations of ammonia in comets with Herschel

NASA Astrophysics Data System (ADS)

Biver, N.; Bockelée-Morvan, D.; Hartogh, P.; Crovisier, J.; de Val-Borro, M.; Kidger, M.; Küppers, M.; Lis, D.; Moreno, R.; Szutowicz, S.; HssO Team

2014-07-01

Ammonia is the most abundant nitrogen bearing species in comets. However, it has been scarcely observed in comets due to the weakness of the lines observable from the ground at infrared and centimetre wavelengths. Nevertheless, its main photodissociation product NH_2 has been observed in several comets in the visible. The fundamental rotational J_{K}=(1_0-0_0) transition of NH_3 at 572.5 GHz has been observed in comets since 2004, with the Odin satellite (Biver et al. 2007). In the frame of the Herschel guaranteed time key program ''HssO'' (Hartogh et al. 2009), ammonia was detected with the HIFI instrument in comets 10P/Tempel 2 (Biver et al. 2012), 45P/Honda- Mrkos-Pajdusakova, 103P/Hartley 2, and C/2009 P1 (Garradd). The hyperfine structure of the line is resolved. We have built a complete excitation model to interpret these observations, including the radial distribution in comet 103P. The derived abundances relative to water are on the order of 0.5 %, similar to the values inferred from visible observations of NH_2.

Structure Effect of Squarylium Cyanine Dyes on Third-Order Optical Nonlinearities in Ground and Excited States

NASA Astrophysics Data System (ADS)

Liu, Xu-chun; Xu, Gang; Si, Jin-hai; Ye, Pei-xian; Lin, Tong; Peng, Bi-xian

1999-08-01

A series of squarylium cyanine dyes with different substituents were synthesized and the third-order optical nonlinearities of their ground and excited states were investigated by backward degenerate four-wave-mixing. For the ground state, the molecular hyperpolarizability γg increases with the red-shift of the absorption peak λmaxab of the squaraine with different substituents, whereas for the excited-state molecular hyperpolarizability γe, the nonlinear enhancement γe/γg decreases, which may indicate that in the excited state the electron accepting-donating ability of different substituents changes in the reverse order compared with the order in the ground state.

A moving target: responding to magnetic and structural disorder in lanthanide- and actinide-based superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bauer, Eric D; Mitchell, Jeremy N; Booth, C H

2009-01-01

The effects of various chemical substitutions and induced lattice disorder in the Ce- and Pu-based 115 superconductors are reviewed, with particular emphasis on results from x-ray absorption fine structure (XAFS) measurements. The competition between spin, charge, and lattice interactions is at the heart of many of the strongly-correlated ground states in materials of current interest, such as in colossal magnetoresistors and high-temperature superconductors. This relationship is particularly strong in the CeTIn{sub 5} and PuTGa{sub 5} series (T = Co, Rh, Ir) of heavy-fermion superconductors. In these systems (figure 1), competition between bulk magnetic and non-magnetic ground states, as well asmore » between superconducting and normal states, are directly related to local properties around the lanthanide or actinide ion, such as the nearest-neighbor bond lengths and the local density of states at the Fermi level. Tiny changes in the latter values can easily tip the balance from one ground state to another. This paper reviews recent work by the authors exploring the relationship between local crystal and electronic structure and ground state magnetic and conducting properties in the Ce- and Pu-based 115 materials.« less

The NMR contribution to protein-protein networking in Fe-S protein maturation.

PubMed

Banci, Lucia; Camponeschi, Francesca; Ciofi-Baffoni, Simone; Piccioli, Mario

2018-03-22

Iron-sulfur proteins were among the first class of metalloproteins that were actively studied using NMR spectroscopy tailored to paramagnetic systems. The hyperfine shifts, their temperature dependencies and the relaxation rates of nuclei of cluster-bound residues are an efficient fingerprint of the nature and the oxidation state of the Fe-S cluster. NMR significantly contributed to the analysis of the magnetic coupling patterns and to the understanding of the electronic structure occurring in [2Fe-2S], [3Fe-4S] and [4Fe-4S] clusters bound to proteins. After the first NMR structure of a paramagnetic protein was obtained for the reduced E. halophila HiPIP I, many NMR structures were determined for several Fe-S proteins in different oxidation states. It was found that differences in chemical shifts, in patterns of unobserved residues, in internal mobility and in thermodynamic stability are suitable data to map subtle changes between the two different oxidation states of the protein. Recently, the interaction networks responsible for maturing human mitochondrial and cytosolic Fe-S proteins have been largely characterized by combining solution NMR standard experiments with those tailored to paramagnetic systems. We show here the contribution of solution NMR in providing a detailed molecular view of "Fe-S interactomics". This contribution was particularly effective when protein-protein interactions are weak and transient, and thus difficult to be characterized at high resolution with other methodologies.

Evidence of tetragonal distortion as the origin of the ferromagnetic ground state in γ -Fe nanoparticles

NASA Astrophysics Data System (ADS)

Augustyns, V.; van Stiphout, K.; Joly, V.; Lima, T. A. L.; Lippertz, G.; Trekels, M.; Menéndez, E.; Kremer, F.; Wahl, U.; Costa, A. R. G.; Correia, J. G.; Banerjee, D.; Gunnlaugsson, H. P.; von Bardeleben, J.; Vickridge, I.; Van Bael, M. J.; Hadermann, J.; Araújo, J. P.; Temst, K.; Vantomme, A.; Pereira, L. M. C.

2017-11-01

γ -Fe and related alloys are model systems of the coupling between structure and magnetism in solids. Since different electronic states (with different volumes and magnetic ordering states) are closely spaced in energy, small perturbations can alter which one is the actual ground state. Here, we demonstrate that the ferromagnetic state of γ -Fe nanoparticles is associated with a tetragonal distortion of the fcc structure. Combining a wide range of complementary experimental techniques, including low-temperature Mössbauer spectroscopy, advanced transmission electron microscopy, and synchrotron radiation techniques, we unambiguously identify the tetragonally distorted ferromagnetic ground state, with lattice parameters a =3.76 (2 )Å and c =3.50 (2 )Å , and a magnetic moment of 2.45(5) μB per Fe atom. Our findings indicate that the ferromagnetic order in nanostructured γ -Fe is generally associated with a tetragonal distortion. This observation motivates a theoretical reassessment of the electronic structure of γ -Fe taking tetragonal distortion into account.

The high-power iodine laser

NASA Astrophysics Data System (ADS)

Brederlow, G.; Fill, E.; Witte, K. J.

The book provides a description of the present state of the art concerning the iodine laser, giving particular attention to the design and operation of pulsed high-power iodine lasers. The basic features of the laser are examined, taking into account aspects of spontaneous emission lifetime, hyperfine structure, line broadening and line shifts, stimulated emission cross sections, the influence of magnetic fields, sublevel relaxation, the photodissociation of alkyl iodides, flashlamp technology, excitation in a direct discharge, chemical excitation, and questions regarding the chemical kinetics of the photodissociation iodine laser. The principles of high-power operation are considered along with aspects of beam quality and losses, the design and layout of an iodine laser system, the scalability and prospects of the iodine laser, and the design of the single-beam Asterix III laser.

Nanoscale cluster dynamics in the martensitic phase of Ni-Mn-Sn shape-memory alloys

NASA Astrophysics Data System (ADS)

Hoch, Michael; Yuan, Shaojie; Kuhns, Phillip; Reyes, Arneil; Brooks, James; Phelan, Daniel; Srivastava, Vijay; James, Richard; Leighton, Chris

2015-03-01

The martensitic phases of Ni-Mn-Sn magnetic shape memory alloys exhibit interesting low temperature magnetic properties, including intrinsic superparamagnetism and exchange bias effects, which have previously been rationalized in terms of spin clusters. We show here that spin-echo NMR, involving 55Mn hyperfine fields, permits ferromagnetic and antiferromagnetic nanoregions to be directly identified in these materials and yields estimates of their size distributions. Nuclear relaxation rate measurements, made as a function of temperature, provide information on both the dynamics and on the electronic structure of the nanoregions. The relaxation rates are analyzed using a combination of Redfield and Korringa mechanisms, the Korringa procedure providing information on the density of states at the Fermi level. Results will be presented for a number of these alloys. DMR-1309463.

Investigation on the neutral and anionic BxAlyH2 (x + y = 7, 8, 9) clusters using density functional theory combined with photoelectron spectroscopy.

PubMed

Ding, Li-Ping; Shao, Peng; Lu, Cheng; Zhang, Fang-Hui; Ding, Lei; Yuan, Tao Li

2016-08-17

The structure and bonding nature of neutral and negatively charged BxAlyH2 (x + y = 7, 8, 9) clusters are investigated with the aid of previously published experimental photoelectron spectra combined with the present density functional theory calculations. The comparison between the experimental photoelectron spectra and theoretical simulated spectra helps to identify the ground state structures. The accuracy of the obtained ground state structures is further verified by calculating their adiabatic electron affinities and vertical detachment energies and comparing them against available experimental data. The results show that the structures of BxAlyH2 transform from three-dimensional to planar structures as the number of boron atoms increases. Moreover, boron atoms tend to bind together forming Bn units. The hydrogen atoms prefer to bind with boron atoms rather than aluminum atoms. The analyses of the molecular orbital on the ground state structures further support the abovementioned results.

Structure of the exotic He 9 nucleus from the no-core shell model with continuum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vorabbi, Matteo; Calci, Angelo; Navratil, Petr

2018-03-13

Here, the exotic 9He nucleus, which presents one of the most extreme neutron-to-proton ratios, belongs to the N = 7 isotonic chain famous for the phenomenon of ground-state parity inversion with decreasing number of protons. Consequently, it would be expected to have an unnatural (positive) parity ground state similar to 11Be and 10Li. Despite many experimental and theoretical investigations, its structure remains uncertain. Apart from the fact that it is unbound, other properties including the spin and parity of its ground state, and the very existence of additional low-lying resonances are still a matter of debate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Craig, Norman C.; Tian, Hengfeng; Blake, Thomas A.

trans-Hexatriene-1-13C1 (tHTE-1-13C1) has been synthesized, and its high-resolution (0.0015 cm-1) infrared spectrum has been recorded. The rotational structure in the C-type bands for v26 at 1011 cm-1 and v30 at 894 cm-1 has been analyzed. To the 1458 ground state combination differences from these bands, ground state rotational constants were fitted to a Watson-type Hamiltonian to give A0 = 0.8728202(9), B0 = 0.0435868(4), and C0 = 0.0415314(2) cm-1. Upper state rotational constants for the v30 band were also fitted. Predictions of the ground state rotational constants for t-HTE-1-13C1 from a B3LYP/cc-pVTZ model with scale factors based on the normal speciesmore » were in excellent agreement with observations. Similar good agreement was found between predicted and observed ground state rotational constants for the three 13C1 isotopologues of cis-hexatriene (cHTE), as determined from microwave spectroscopy. Equilibrium rotational constants for tHTE and its three 13C1 isotopologues, of which two were predicted, were used to find a semiexperimental equilibrium structure for the C6 backbone of tHTE. This structure shows increased structural effects of pi-electron delocalization in comparison with butadiene.« less

{gamma}-vibrational states in superheavy nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun Yang; Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000; Joint Institute for Nuclear Astrophysics, University of Notre Dame, Notre Dame, Indiana 46556

2008-04-15

Recent experimental advances have made it possible to study excited structure in superheavy nuclei. The observed states have often been interpreted as quasiparticle excitations. We show that in superheavy nuclei collective vibrations systematically appear as low-energy excitation modes. By using the microscopic Triaxial Projected Shell Model, we make a detailed prediction on {gamma}-vibrational states and their E2 transition probabilities to the ground state band in fermium and nobelium isotopes where active structure research is going on, and in {sup 270}Ds, the heaviest isotope where decay data have been obtained for the ground-state and for an isomeric state.

Redox-dependent structure change and hyperfine nuclear magnetic resonance shifts in cytochrome c

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Yiquing; Roder, H.; Englander, S.W.

1990-04-10

Proton nuclear magnetic resonance assignments for reduced and oxidized equine cytochrome c show that many individual protons exhibit different chemical shifts in the two protein forms, reflecting diamagnetic shift effects due to structure change, and in addition contact and pseudocontact shifts that occur only in the paramagnetic oxidized form. To evaluate the chemical shift differences for structure change, the authors removed the pseudocontact shift contribution by a calculation based on knowledge of the electron spin g tensor. The g-tensor calculation, when repeated using only 12 available C{sub {alpha}}H proton resonances for cytochrom c from tuna, proved to be remarkably stable.more » The derived g tensor was then used together with spatial coordinates for the oxidized form to calculate the pseudocontact shift contribution to proton resonances at 400 identifiable sites throughout the protein, so that the redox-dependent chemical shift discrepancy, could be evaluated. Large residual changes in chemical shift define the Fermi contact shifts, where are found as expected to be limited to the immediate covalent structure of the heme and its ligands and to be asymmetrically distributed over the heme. The chemical shift discrepancies observed appear in the main to reflect structure-dependent diamagnetic shifts rather than hyperfine effects due to displacements in the pseudocontact shift field. Although 51 protons in 29 different residues exhibit significant chemical shift changes, the general impressions one of small structural adjustments to redox-dependent strain rather than sizeable structural displacements or rearrangements.« less

Ultrafast Study of Dynamic Exchange Coupling in Ferromagnet/Oxide/Semiconductor Heterostructures

NASA Astrophysics Data System (ADS)

Ou, Yu-Sheng

Spintronics is the area of research that aims at utilizing the quantum mechanical spin degree of freedom of electrons in solid-state materials for information processing and data storage application. Since the discovery of the giant magnetoresistance, the field of spintronics has attracted lots of attention for its numerous potential advantages over contemporary electronics, such as less power consumption, high integration density and non-volatility. The realization of a spin battery, defined by the ability to create spin current without associated charge current, has been a long-standing goal in the field of spintronics. The demonstration of pure spin current in ferromagnet/nonmagnetic material hybrid structures by ferromagnetic resonance spin pumping has defined a thrilling direction for this field. As such, this dissertation targets at exploring the spin and magnetization dynamics in ferromagnet/oxide/semiconductor heterostructures (Fe/MgO/GaAs) using time-resolved optical pump-probe spectroscopy with the long-range goal of understanding the fundamentals of FMR-driven spin pumping. Fe/GaAs heterostructures are complex systems that contain multiple spin species, including paramagnetic spins (GaAs electrons), nuclear spins (Ga and As nuclei) and ferromagnetic spins (Fe). Optical pump-probe studies on their interplay have revealed a number of novel phenomena that has not been explored before. As such they will be the major focus of this dissertation. First, I will discuss the effect of interfacial exchange coupling on the GaAs free-carrier spin relaxation. Temperature- and field-dependent spin-resolved pump-probe studies reveal a strong correlation of the electron spin relaxation with carrier freeze-out, in quantitative agreement with a theoretical interpretation that at low temperatures the free-carrier spin lifetime is dominated by inhomogeneity in the local hyperfine field due to carrier localization. Second, we investigate the impact of tunnel barrier thickness on GaAs electron spin dynamics in Fe/MgO/GaAs heterostructures. Comparison of the Larmor frequency between samples with thick and thin MgO barriers reveals a four-fold variation in exchange coupling strength, and investigation of the spin lifetimes argues that inhomogeneity in the local hyperfine field dominates free-carrier spin relaxation across the entire range of barrier thickness. These results provide additional evidence to support the theory of hyperfine-dominated spin relaxation in GaAs. Third, we investigated the origin and dynamics of an emergent spin population by pump power and magnetic field dependent spin-resolved pump-probe studies. Power dependent study confirms its origin to be filling of electronic states in GaAs, and further field dependent studies reveal the impact of contact hyperfine coupling on the dynamics of electron spins occupying distinct electronic states. Beyond above works, we also pursue optical detection of dynamic spin pumping in Fe/MgO/GaAs heterostructures in parallel. I will discuss the development and progress that we have made toward this goal. This project can be simply divided into two phases. In the first phase, we focused on microwave excitation and optical detection of spin pumping. In the second phase, we focused on all-optical excitation and detection of spin pumping. A number of measurement strategies have been developed and executed in both stages to hunt for a spin pumping signal. I will discuss the preliminary data based upon them.

Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere.

PubMed

Kampa, Mario; Lubitz, Wolfgang; van Gastel, Maurice; Neese, Frank

2012-12-01

[NiFe] hydrogenases catalyze the reversible formation of H(2). The [NiFe] heterobimetallic active site is rich in redox states. Here, we investigate the key catalytic state Ni-C of Desulfovibrio vulgaris Miyazaki F hydrogenase using a cluster model that includes the truncated amino acids of the entire second coordination sphere of the enzyme. The optimized geometries, computed g tensors, hyperfine coupling constants, and IR stretching frequencies all agree well with experimental values. For the hydride in the bridging position, only a single minimum on the potential energy surface is found, indicating that the hydride bridges and binds to both nickel and iron. The influence of the second coordination sphere on the electronic structure is investigated by comparing results from the large cluster models with truncated models. The largest interactions of the second coordination sphere with the active site concern the hydrogen bonds with the cyanide ligands, which modulate the bond between iron and these ligands. Secondly, the electronic structure of the active site is found to be sensitive to the protonation state of His88. This residue forms a hydrogen bond with the spin-carrying sulfur atom of Cys549, which in turn tunes the spin density at the nickel and coordinating sulfur atoms. In addition, the unequal distribution of spin density over the equatorial cysteine residues results from different orientations of the cysteine side chains, which are kept in their particular orientation by the secondary structure of the protein.

Detection of Ketenimine (CH2CNH) in SGRB2(N) Hot Cores

NASA Technical Reports Server (NTRS)

Lovas, F. J.; Hollis, J. M.; Remijan, Anthony J.; Jewell, P. R.

2006-01-01

Ketenimine (CH2CNH) has been detected in absorption toward the starforming region Sagittarius B2(N) with the 100-m Green Bank Telescope (GBT) by means of three rotational transitions: 7(sub 16)-8(sub 08) at 41.5 GHz, 8(sub 19)-9(sub 09), at 23.2 GHz, and 9(sub 18)-10(sub 0,10) at 4.9 GHz. Ketenimine has a sparse rotational spectrum below 50 GHz. From transition line strength arguments, the spectral lines found are the ones most likely to be detected and occur in spectral regions that have little possibility of confusion with other molecular species. Partially resolved hyperfine structure is apparent in the 4.9 GHz transition which has energy levels approximately 50 K above ground state level; the absorption seen in this transition appears to be emanating from gas in close proximity to the LMH hot core that has a systemic LSR velocity of +64 kilometers per second. By comparison, the 41.5 GHz and 23.2 GHz transitions have lower energy levels of approximately 33 K and approximately 41 K, respectively; and show absorption against the two star-forming SgrB2(N) hot cores with systematic LSR velocities of +64 (the LMH) and +82 kilometers per second. These ketenimine data show that the hot core at +82 kilometers per second is cooler than the hot core at +64 kilometers per second. Ketenimine is likely formed directly from its isomer methyl cyanide (CH3CN) by tautomerization driven by shocks that pervade the star-forming region.

High-resolution synchrotron-based Fourier transform spectroscopy of [image omitted] in the 120-350 cm-1 far-infrared region

NASA Astrophysics Data System (ADS)

Moruzzi, G.; Murphy, R. J.; Lees, R. M.; Predoi-Cross, A.; Billinghurst, B. E.

2010-09-01

The Fourier transform spectrum of the ? isotopologue of methanol has been recorded in the 120-350 cm-1 far-infrared region at a resolution of 0.00096 cm-1 using synchrotron source radiation at the Canadian Light Source. The study, motivated by astrophysical applications, is aimed at generating a sufficiently accurate set of energy level term values for the ground vibrational state to allow prediction of the centres of the quadrupole hyperfine multiplets for astronomically observable sub-millimetre transitions to within an uncertainty of a few MHz. To expedite transition identification, a new function was added to the Ritz program in which predicted spectral line positions were generated by an adjustable interpolation between the known assignments for the ? and ? isotopologues. By displaying the predictions along with the experimental spectrum on the computer monitor and adjusting the predictions to match observed features, rapid assignment of numerous ? sub-bands was possible. The least squares function of the Ritz program was then used to generate term values for the identified levels. For each torsion-K-rotation substate, the term values were fitted to a Taylor-series expansion in powers of J(J + 1) to determine the substate origin energy and effective B-value. In this first phase of the study we did not attempt a full global fit to the assigned transitions, but instead fitted the sub-band J-independent origins to a restricted Hamiltonian containing the principal torsional and K-dependent terms. These included structural and torsional potential parameters plus quartic distortional and torsion-rotation interaction terms.

Rolf Landauer and Charles H. Bennett Award Talk: Experimental development of spin qubits in silicon

NASA Astrophysics Data System (ADS)

Morello, Andrea

The modern information era is built on silicon nanoelectronic devices. The future quantum information era might be built on silicon too, if we succeed in controlling the interactions between individual spins hosted in silicon nanostructures. Spins in silicon constitute excellent solid-state qubits, because of the weak spin-orbit coupling and the possibility to remove nuclear spins from the environment through 28Si isotopic enrichment. Substitutional 31P atoms in silicon behave approximately like hydrogen in vacuum, providing two spin 1/2 qubits - the donor-bound electron and the 31P nucleus - that can be coherently controlled, read out in single-shot, and are naturally coupled through the hyperfine interaction. In isotopically-enriched 28Si, these single-atom qubits have demonstrated outstanding coherence times, up to 35 seconds for the nuclear spin, and 1-qubit gate fidelities well above 99.9% for both the electron and the nucleus. The hyperfine coupling provides a built-in interaction to entangle the two qubits within one atom. The combined initialization, control and readout fidelities result in a violation of Bell's inequality with S = 2 . 70 , a record value for solid-state qubits. Despite being identical atomic systems, 31P atoms can be addressed individually by locally modifying the hyperfine interaction through electrostatic gating. Multi-qubit logic gates can be mediated either by the exchange interaction or by electric dipole coupling. Scaling up beyond a single atom presents formidable challenges, but provides a pathway to building quantum processors that are compatible with standard semiconductor fabrication, and retain a nanometric footprint, important for truly large-scale quantum computers. Work supported by US Army Research Office (W911NF-13-1-0024) and Australian Research Council (CE110001027).

Geotechnical aspects of the January 2003 Tecoma'n, Mexico, earthquake

USGS Publications Warehouse

Wartman, Joseph; Rodriguez-Marek, Adrian; Macari, Emir J.; Deaton, Scott; Ramirez-Reynaga, Marti'n; Ochoa, Carlos N.; Callan, Sean; Keefer, David; Repetto, Pedro; Ovando-Shelley, Efrai'n

2005-01-01

Ground failure was the most prominent geotechnical engineering feature of the 21 January 2003 Mw 7.6 Tecoma´n earthquake. Ground failure impacted structures, industrial facilities, roads, water supply canals, and other critical infrastructure in the state of Colima and in parts of the neighboring states of Jalisco and Michoaca´n. Landslides and soil liquefaction were the most common type of ground failure, followed by seismic compression of unsaturated materials. Reinforced earth structures generally performed well during the earthquake, though some structures experienced permanent lateral deformations up to 10 cm. Different ground improvement techniques had been used to enhance the liquefaction resistance of several sites in the region, all of which performed well and exhibited no signs of damage or significant ground deformation. Earth dams in the region experienced some degree of permanent deformation but remained fully functional after the earthquake.

Theoretical energies, transition rates, lifetimes, hyperfine interaction constants and Lande´ gJ-factors for the Se XXVII spectrum of fusion interest

NASA Astrophysics Data System (ADS)

Chen, Zhan-Bin; Guo, Xue-Ling; Wang, Kai

2018-02-01

An extensive set of level energies, wavelengths, line strengths, oscillator strengths, lifetimes, hyperfine structures, Lande´ gJ-factors, electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) radiative transition rates among the lowest 318 states arising from the 2s22p4, 2s2p5, 2p6, 2s22p33l (l = 0, 1, 2), 2s2p43l (l = 0, 1, 2), 2p53l (l = 0, 1, 2), and 2s22p34l (l = 0, 1, 2, 3) configurations has been obtained for Se XXVII. These new data, calculated within the frameworks of the multi-configuration Dirac-Hartree-Fock method and the second-order many-body perturbation theory, fill in the gap existing in the atomic data needed for the diagnostic processes of tokamak plasmas. Using two methods allowed us to make an intercomparison and to estimate the uncertainties on the obtained data. The results arising in the two sets of calculations are quite close, suggesting that there is a high degree of convergence achieved in our work. i.e., our two sets of energies agree to better than 0.02%, and the lifetimes mostly agree to within 2%. Comparison is also made with the limited number of experimental data and previous computations to assess the accuracy of our calculations.

Effective field theories for muonic hydrogen

NASA Astrophysics Data System (ADS)

Peset, Clara

2017-03-01

Experimental measurements of muonic hydrogen bound states have recently started to take place and provide a powerful setting in which to study the properties of QCD. We profit from the power of effective field theories (EFTs) to provide a theoretical framework in which to study muonic hydrogen in a model independent fashion. In particular, we compute expressions for the Lamb shift and the hyperfine splitting. These expressions include the leading logarithmic O(mμα6) terms, as well as the leading {\\cal O}≤ft( {{m_μ }{α ^5}{{m_μ ^2} \\over {Λ {{QCD}}^2}}} \\right) hadronic effects. Most remarkably, our analyses include the determination of the spin-dependent and spin-independent structure functions of the forward virtualphoton Compton tensor of the proton to O(p3) in HBET and including the Delta particle. Using these results we obtain the leading hadronic contributions to the Wilson coeffcients of the lepton-proton four fermion operators in NRQED. The spin-independent coeffcient yields a pure prediction for the two-photon exchange contribution to the muonic hydrogen Lamb shift, which is the main source of uncertainty in our computation. The spindependent coeffcient yields the prediction of the hyperfine splitting. The use of EFTs crucially helps us organizing the computation, in such a way that we can clearly address the parametric accuracy of our result. Furthermore, we review in the context of NRQED all the contributions to the energy shift of O(mμα5, as well as those that scale like mrα6× logarithms.

Niobium hyperfine structure in crystal calcium tungstate

NASA Technical Reports Server (NTRS)

Tseng, D. L.; Kikuchi, C.

1972-01-01

A study of the niobium hyperfine structure in single crystal calcium tungstate was made by the combination of the technique of electron paramagnetic resonance and electron nuclear double resonance (EPR/ENDOR). The microwave frequency was about 9.4 GHz and the radio frequency from 20MHz to 70 MHz. The rare earth ions Nd(3+), U(3+), or Tm(3+) were added as the charge compensator for Nb(5+). To create niobium paramagnetic centers, the sample was irradiated at 77 deg K with a 10 thousand curie Co-60 gamma source for 1 to 2 hours at a dose rate of 200 K rads per hour and then transferred quickly into the cavity. In a general direction of magnetic field, the spectra showed 4 sets of 10 main lines corresponding to 4 nonequivalent sites of niobium with I = 9/2. These 4 sets of lines coalesced into 2 sets of 10 in the ab-plane and into a single set of 10 along the c-axis. This symmetry suggested that the tungsten ions are substituted by the niobium ions in the crystal.

Hyperfine structure measurements of neutral iodine atom (127I) using Fourier Transform Spectrometry

NASA Astrophysics Data System (ADS)

Ashok, Chilukoti; Vishwakarma, S. R.; Bhatt, Himal; Ankush, B. K.; Deo, M. N.

2018-01-01

We report the hyperfine Structure (hfs) splitting observations of neutral iodine atom (II) in the 6000 - 10,000 cm-1 near infrared spectral region. The measurements were carried out using a high-resolution Fourier Transform Spectrometer (FTS), where an electrodeless discharge lamp (EDL), excited using microwaves, was employed as the light source and InGaAs as the light detector. A specially designed setup was used to lower the plasma temperature of the medium so as to reduce the Doppler width and consequently to increase the spectral resolution of hfs components. A total of 183 lines with hfs splitting have been observed, out of which hfs in 53 spectral lines are reported for the first time. On the basis of hfs analysis, we derived the magnetic dipole and electric quadrupole coupling constants, A and B respectively for 30 even and 30 odd energy levels and are compared with the values available in the literature. New hfs values for 5 even and 4 odd levels are also reported here for the first time.

Tetrahedral 4 α and 12C+α cluster structures in 16O

NASA Astrophysics Data System (ADS)

Kanada-En'yo, Yoshiko

2017-09-01

I have investigated structures of the ground and excited states of 16O with the method of variation after spin-parity projection in the antisymmetrized molecular dynamics model combined with the generator coordinate method of 12C+α cluster. The calculation reasonably reproduces the experimental energy spectra; E 2 , E 3 , E 4 , and I S 1 transitions; and α -decay properties. The formation of 4 α clusters has been confirmed from nucleon degrees of freedom in the AMD model without assuming the existence of any clusters. They form "tetrahedral" 4 α - and 12C+α cluster structures. The 12C+α structure constructs the Kπ=0+ band consisting of the 02+, 21+, and 41+ states and the Kπ=0- band of the 12-, 32-, and 51- states. The 01+, 31-, and 42+ states are assigned to the ground band constructed from the tetrahedral 4 α structure. The 01+ and 31- are approximately interpreted as Td band members with the ideal tetrahedral configuration. The ground-state 4 α correlation plays an important role in the enhancement of the E 3 transition strength to the 31-. The 42+ state is not the ideal Td member but constructed from a distorted tetrahedral 4 α structure. Moreover, significant state mixing of the tetrahedral 4 α and 12C+α cluster structures occurs between 41+ and 42+ states, indicating that the Td configuration of 4 α is rather fragile at Jπ=4+ .

FeRh ground state and martensitic transformation

NASA Astrophysics Data System (ADS)

Zarkevich, Nikolai A.; Johnson, Duane D.

2018-01-01

Cubic B 2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit imaginary modes at M points in the Brillouin zone, indicating a premartensitic instability, which is a precursor to a martensitic transformation at low temperatures. Combining electronic-structure calculations with ab initio molecular dynamics, conjugate gradient relaxation, and the solid-state nudged-elastic band methods, we predict that AFM B 2 FeRh becomes unstable at ambient pressure and transforms without a barrier to an AFM(111) orthorhombic (martensitic) ground state below 90 ±10 K . We also consider competing structures, in particular, a tetragonal AFM(100) phase that is not the global ground state, as proposed [Phys. Rev. B 94, 180407(R) (2016), 10.1103/PhysRevB.94.180407], but a constrained solution.

Ground state structure of random magnets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bastea, S.; Duxbury, P.M.

1998-10-01

Using exact optimization methods, we find all of the ground states of ({plus_minus}h) random-field Ising magnets (RFIM) and of dilute antiferromagnets in a field (DAFF). The degenerate ground states are usually composed of isolated clusters (two-level systems) embedded in a frozen background. We calculate the paramagnetic response (sublattice response) and the ground state entropy for the RFIM (DAFF) due to these clusters. In both two and three dimensions there is a broad regime in which these quantities are strictly positive, even at irrational values of h/J (J is the exchange constant). {copyright} {ital 1998} {ital The American Physical Society}

Electron paramagnetic resonance of a 10B-containing heterocyclic radical

NASA Astrophysics Data System (ADS)

Eaton, Sandra S.; Ngendahimana, Thacien; Eaton, Gareth R.; Jupp, Andrew R.; Stephan, Douglas W.

2018-05-01

Electron paramagnetic resonance measurements for a 10B-containing heterocyclic phenanthrenedione radical, (C6F5)2B(O2C14H8), were made at X-band in 9:1 toluene:dichloromethane from 10 to 293 K and in toluene from 180 to 293 K. In well-deoxygenated 0.1 mM toluene solution at room temperature hyperfine couplings to 10B, four pairs of protons and five pairs of fluorines contribute to a continuous wave spectrum with many resolved lines. Hyperfine couplings were adjusted to provide the best fit for spectra of the radical enriched in 10B and the analogous radical synthesized with 10,11B in natural abundance, resulting in small refinements of the hyperfine coupling constants previously reported for the natural abundance sample. Electron spin relaxation rates at temperatures between 15 and 293 K were similar for samples containing 10B and natural isotope abundance. Analysis of electron spin echo envelope modulation and hyperfine correlation spectroscopy data at 80 K found Axx = -7.5 ± 0.3, Ayy = -8.5 ± 0.3, and Azz = -10.8 ± 0.3 MHz for 11B, which indicates small spin density on the boron. The spin echo and hyperfine spectroscopy data for the 10B -containing radical are consistent with the factor of 2.99 smaller hyperfine values for 10B than for 11B.

How Single-site Mutation Affects HP Lattice Proteins

NASA Astrophysics Data System (ADS)

Shi, Guangjie; Landau, David P.; Vogel, Thomas; Wüst, Thomas; Li, Ying Wai

2014-03-01

We developed a heuristic method based on Wang-Landauand multicanonical sampling for determining the ground-state degeneracy of HP lattice proteins . Our algorithm allowed the most precise estimations of the (sometimes substantial) ground-state degeneracies of some widely studied HP sequences. We investigated the effects of single-site mutation on specific long HP lattice proteins comprehensively, including structural changes in ground-states, changes of ground-state degeneracy and thermodynamic properties of the systems. Both extremely sensitive and insensitive cases have been observed; consequently, properties such as specific heat, tortuosities etc. may be either largely unaffected or may change significantly due to mutation. More interestingly, mutation can even induce a lower ground-state energy in a few cases. Supported by NSF.

Effect of Mutations on HP Lattice Proteins

NASA Astrophysics Data System (ADS)

Shi, Guangjie; Vogel, Thomas; Landau, David; Li, Ying; Wüst, Thomas

2013-03-01

Using Wang-Landau sampling with approriate trial moves[2], we investigate the effect of different types of mutations on lattice proteins in the HP model. While exact studies have been carried out for short HP proteins[3], the systems we investigate are of much larger size and hence not accessible for exact enumerations. Based on the estimated density of states, we systematically analyse the changes in structure and degeneracy of ground states of particular proteins and measure thermodynamic quantities like the stability of ground states and the specific heat, for example. Both, neutral mutations, which do not change the structure and stability of ground states, as well as critical mutations, which do change the thermodynamic behavior qualitatively, have been observed. Research supported by NSF

Capping spheres with scarry crystals: Organizing principles of multi-dislocation, ground-state patterns

NASA Astrophysics Data System (ADS)

Azadi, Amir; Grason, Gregory M.

2014-03-01

Predicting the ground state ordering of curved crystals remains an unsolved, century-old challenge, beginning with the classic Thomson problem to more recent studies of particle-coated droplets. We study the structural features and underlying principles of multi-dislocation ground states of a crystalline cap adhered to a spherical substrate. In the continuum limit, vanishing lattice spacing, a --> 0 , dislocations proliferate and we show that ground states approach a characteristic sequence of patterns of n-fold radial grain boundary ``scars,'' extending from the boundary and terminating in the bulk. A combination of numerical and asymptotic analysis reveals that energetic hierarchy gives rise to a structural hierarchy, whereby the number of dislocation and scars diverge as a --> 0 while the scar length and number of dislocations per scar become remarkably independent of lattice spacing. We show the that structural hierarchy remains intact when n-fold symmetry becomes unstable to polydispersed forked-scar morphologies. We expect this analysis to resolve previously open questions about the optimal symmetries of dislocation patterns in Thomson-like problems, both with and without excess 5-fold defects.

CW- and pulsed-EPR of carbonaceous matter in primitive meteorites: solving a lineshape paradox.

PubMed

Delpoux, Olivier; Gourier, Didier; Binet, Laurent; Vezin, Hervé; Derenne, Sylvie; Robert, François

2008-05-01

Insoluble organic matter (IOM) of Orgueil and Tagish Lake meteorites are studied by CW-EPR and pulsed-EPR spectroscopies. The EPR line is due to polycyclic paramagnetic moieties concentrated in defect-rich regions of the IOM, with concentrations of the order of 4x10(19) spin/g. CW-EPR reveals two types of paramagnetic defects: centres with S=1/2, and centres with S=0 ground state and thermally accessible triple state S=1. In spite of the Lorentzian shape of the EPR and its narrowing upon increasing the spin concentration, the EPR line is not in the exchange narrowing regime as previously deduced from multi-frequency CW-EPR [L. Binet, D. Gourier, Appl. Magn. Reson. 30 (2006) 207-231]. It is inhomogeneously broadened as demonstrated by the presence of nuclear modulations in the spin-echo decay. The line narrowing, similar to an exchange narrowing effect, is the result of an increasing contribution of the narrow line of the triplet state centres in addition to the broader line of doublet states. Hyperfine sublevel correlation spectroscopy (HYSCORE) of hydrogen and (13)C nuclei indicates that IOM* centres are small polycyclic moieties that are moderately branched with aliphatic chains, as shown by the presence of aromatic hydrogen atoms. On the contrary the lack of such aromatic hydrogen in triplet states suggests that these radicals are most probably highly branched. Paramagnetic centres are considerably enriched in deuterium, with D/H approximately 1.5+/-0.5x10(-2) of the order of values existing in interstellar medium.

Perovskites Bi0.8La0.2FeO3 and Bi0.8La0.2Fe0.95Cr0.05O3: Crystal structure and magnetic and charge states of iron ions

NASA Astrophysics Data System (ADS)

Sigov, A. S.; Pokatilov, V. S.; Makarova, A. O.; Pokatilov, V. V.

2014-06-01

Perovskites of the Bi0.8La0.2Fe1 - x Cr x O3 system ( x = 0, 0.05) were investigated by Mössbauer spectroscopy in the temperature range of 298-800 K. The samples were fabricated by solid-state synthesis and had a rhombic structure. Iron ions in Bi0.8La0.2FeO3 and Bi0.8La0.2Fe0.95Cr0.05O3 are situated in trivalent states. The magnetic transition temperatures (the Néel temperatures T N ) T N = 677.5 ± 2.5 K for Bi0.8La0.2FeO3 and T N = 647.6 ± 2.5 K for Bi0.8La0.2Fe0.95Cr0.05O3 are measured. The substitution of trivalent iron ions from trivalent chromium ions in the amount x = 0.05 in Bi0.8La0.2Fe0.95Cr0.05O3 perovskite decreases the hyperfine magnetic field at nuclei 57Fe in Fe+3-O-Cr+3 chains by 30 kOe.

Delocalization of Coherent Triplet Excitons in Linear Rigid Rod Conjugated Oligomers.

PubMed

Hintze, Christian; Korf, Patrick; Degen, Frank; Schütze, Friederike; Mecking, Stefan; Steiner, Ulrich E; Drescher, Malte

2017-02-02

In this work, the triplet state delocalization in a series of monodisperse oligo(p-phenyleneethynylene)s (OPEs) is studied by pulsed electron paramagnetic resonance (EPR) and pulsed electron nuclear double resonance (ENDOR) determining zero-field splitting, optical spin polarization, and proton hyperfine couplings. Neither the zero-field splitting parameters nor the optical spin polarization change significantly with OPE chain length, in contrast to the hyperfine coupling constants, which showed a systematic decrease with chain length n according to a 2/(1 + n) decay law. The results provide striking evidence for the Frenkel-type nature of the triplet excitons exhibiting full coherent delocalization in the OPEs under investigation with up to five OPE repeat units and with a spin density distribution described by a nodeless particle in the box wave function. The same model is successfully applied to recently published data on π-conjugated porphyrin oligomers.

Measurement of a heavy-hole hyperfine interaction in InGaAs quantum dots using resonance fluorescence.

PubMed

Fallahi, P; Yilmaz, S T; Imamoğlu, A

2010-12-17

We measure the strength and the sign of hyperfine interaction of a heavy hole with nuclear spins in single self-assembled quantum dots. Our experiments utilize the locking of a quantum dot resonance to an incident laser frequency to generate nuclear spin polarization. By monitoring the resulting Overhauser shift of optical transitions that are split either by electron or exciton Zeeman energy with respect to the locked transition using resonance fluorescence, we find that the ratio of the heavy-hole and electron hyperfine interactions is -0.09 ± 0.02 in three quantum dots. Since hyperfine interactions constitute the principal decoherence source for spin qubits, we expect our results to be important for efforts aimed at using heavy-hole spins in quantum information processing.