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Lucas Visscher - One of the best experts on this subject based on the ideXlab platform.
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Nuclear electric Quadrupole Moment of gold.
The Journal of chemical physics, 2007Co-Authors: Leonardo Belpassi, Joost N. P. Van Stralen, Francesco Tarantelli, Antonio Sgamellotti, Harry M. Quiney, Lucas VisscherAbstract:The nuclear Quadrupole Moment for Au197 has been determined on the base of the state-of-art relativistic molecular calculations. The experimental shifts in the nuclear coupling constants in the series of molecules AuF, XeAuF, KrAuF, ArAuF, (OC)AuF, and AuH have been combined with highly accurate determinations of the electric field gradient (EFG) at the gold nucleus, obtained by molecular relativistic Dirac-Coulomb-Gaunt Hartree-Fock calculations. The electronic correlation contribution to the EFG is included with the CCSD(T) and CCSD-T approaches, also in the four-component framework, using a finite-difference method. In order to estimate the accuracy of their approach the authors have thoroughly investigated the convergence of the results with respect to the basis set employed and the size of the correlated orbital space. The effect of the full Breit electron-electron interaction on the nuclear Quadrupole Moment of gold has also been considered explicitly for the AuF molecule. They obtain for Au197 a nu...
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The nuclear Quadrupole Moment of 115In from molecular data
The Journal of Chemical Physics, 2002Co-Authors: Joost N. P. Van Stralen, Lucas VisscherAbstract:The nuclear Quadrupole Moment of 115In has been determined by combining the experimental nuclear Quadrupole coupling constants and electric field gradients, calculated at the four-component CCSD(T) level of theory, of four indium halides. Our recommended value for the nuclear Quadrupole Moment of 115In is 770(8) millibarn. A basis set study at the Dirac–Hartree–Fock level shows a slow convergence of the electric field gradient with respect to higher angular Momentum functions.
Vincent W. Couling - One of the best experts on this subject based on the ideXlab platform.
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The electric Quadrupole Moment of O2
Chemical Physics Letters, 2014Co-Authors: Vincent W. Couling, Siyabonga NtombelaAbstract:a b s t r a c t Room-temperature measurements of the Buckingham effect (electric-field-gradient-induced birefringence, EFGIB) for gaseous oxygen are presented. The traceless electric Quadrupole Moment of the oxygen molecule has been deduced from these data, with the assumption that the temperatureindependent hyperpolarizability contribution to the EFGIB is negligibly small. The value obtained is � = (−1.033 ± 0.027) × 10 −40 C m 2 . This value is compared with the best available ab initio quantum computational values in the literature.
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Measurement of the electric Quadrupole Moment of CO
The Journal of chemical physics, 2011Co-Authors: Naven Chetty, Vincent W. CoulingAbstract:Measurements of the temperature dependence of the Buckingham effect (electric-field-gradient-induced birefringence, EFGIB) for gaseous carbon monoxide are presented. The measurements span the temperature range 301.2–473.9 K, which allows for separation of the temperature-independent hyperpolarizability contribution from the temperature-dependent Quadrupole contribution. It is demonstrated that in the case of carbon monoxide, quantization of the rotational motion of the molecules needs to be considered, the analysis yielding a Quadrupole Moment of Θ = (−8.77 ± 0.31) × 10−40 C m2 and a hyperpolarizability term of b′ = (−0.1243 ± 0.0078) × 10−60 C3 m4 J−2. For dipolar molecules, the Quadrupole Moment is origin dependent, and the value reported here is referred to an origin called the effective Quadrupole center. Comparison of this value with the center-of-mass Quadrupole Moment obtained from other experiments yields information about the dynamic dipole-Quadrupole and dipole-magnetic dipole polarizabilities....
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Measurement of the electric Quadrupole Moment of N2O
The Journal of chemical physics, 2011Co-Authors: Naven Chetty, Vincent W. CoulingAbstract:Measurements of the temperature dependence of the Buckingham effect (electric-field-gradient-induced birefringence, EFGIB) for gaseous nitrous oxide are presented. Measurements span the temperature range 298.5–473.9 K, which allows for separation of the temperature-independent hyperpolarizability term from the temperature-dependent Quadrupole term, yielding a Quadrupole Moment of Θ = (−11.03 ± 0.41) × 10−40 C m2, and a hyperpolarizability term of b = (−0.638 ± 0.063) × 10−60 C3 m4 J−2. For dipolar molecules, the Quadrupole Moment is origin dependent, and the value reported here is referred to an origin called the effective Quadrupole center (EQC). Comparison of this value with the center of mass (CM) Quadrupole Moment obtained from MBER experiments yields information about the dynamic dipole-Quadrupole and dipole-magnetic dipole polarizabilities. The temperature-independent term, previously assumed to contribute negligibly to the EFGIB, is found to contribute some (5.2 ± 0.6)% to the effect at room temper...
Jie Meng - One of the best experts on this subject based on the ideXlab platform.
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g-factor and static Quadrupole Moment for the wobbling mode in 133La
Physics Letters B, 2020Co-Authors: Q. B. Chen, S. Frauendorf, Norbert Kaiser, Ulf-g. Meißner, Jie MengAbstract:Abstract The g-factor and static Quadrupole Moment for the wobbling mode in the nuclide 133La are investigated as functions of the spin I by employing the particle rotor model. The model can reproduce the available experimental data of the g-factor and static Quadrupole Moment. The properties of the g-factor and static Quadrupole Moment as functions of I are interpreted by analyzing the angular Momentum geometry of the collective rotor, proton-particle, and total nuclear system. It is demonstrated that the experimental value of the g-factor at the bandhead of the yrast band leads to the conclusion that the rotor angular Momentum is R ≃ 2 . Furthermore, the variation of the g-factor with the spin I yields the information that the angular Momenta of the proton-particle and total nuclear system are oriented parallel to each other. The negative values of the static Quadrupole Moment over the entire spin region are caused by an alignment of the total angular Momentum mainly along the short axis. Differences of the static Quadrupole Moment between the wobbling and yrast band originate from a wobbling excitation with respect to the short axis.
Joost N. P. Van Stralen - One of the best experts on this subject based on the ideXlab platform.
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Nuclear electric Quadrupole Moment of gold.
The Journal of chemical physics, 2007Co-Authors: Leonardo Belpassi, Joost N. P. Van Stralen, Francesco Tarantelli, Antonio Sgamellotti, Harry M. Quiney, Lucas VisscherAbstract:The nuclear Quadrupole Moment for Au197 has been determined on the base of the state-of-art relativistic molecular calculations. The experimental shifts in the nuclear coupling constants in the series of molecules AuF, XeAuF, KrAuF, ArAuF, (OC)AuF, and AuH have been combined with highly accurate determinations of the electric field gradient (EFG) at the gold nucleus, obtained by molecular relativistic Dirac-Coulomb-Gaunt Hartree-Fock calculations. The electronic correlation contribution to the EFG is included with the CCSD(T) and CCSD-T approaches, also in the four-component framework, using a finite-difference method. In order to estimate the accuracy of their approach the authors have thoroughly investigated the convergence of the results with respect to the basis set employed and the size of the correlated orbital space. The effect of the full Breit electron-electron interaction on the nuclear Quadrupole Moment of gold has also been considered explicitly for the AuF molecule. They obtain for Au197 a nu...
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The nuclear Quadrupole Moment of 115In from molecular data
The Journal of Chemical Physics, 2002Co-Authors: Joost N. P. Van Stralen, Lucas VisscherAbstract:The nuclear Quadrupole Moment of 115In has been determined by combining the experimental nuclear Quadrupole coupling constants and electric field gradients, calculated at the four-component CCSD(T) level of theory, of four indium halides. Our recommended value for the nuclear Quadrupole Moment of 115In is 770(8) millibarn. A basis set study at the Dirac–Hartree–Fock level shows a slow convergence of the electric field gradient with respect to higher angular Momentum functions.
Victor V. Flambaum - One of the best experts on this subject based on the ideXlab platform.
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theoretical study of 173 yboh to search for the nuclear magnetic Quadrupole Moment
Physical Review A, 2019Co-Authors: D E Maison, L. V. Skripnikov, Victor V. FlambaumAbstract:CP-violating interaction of the nuclear magnetic Quadrupole Moment (MQM) with electrons in the ytterbium mono-hydroxide molecule, $^{173}$YbOH, is considered. Both the magnetic Quadrupole Moment (MQM) of the $^{173}$Yb nucleus and the molecular interaction constant WM are estimated. Electron correlation effects are taken into account within the relativistic Fock-space coupled cluster method. Results are interpreted in terms of the strength constants of CP-violating nuclear forces, neutron EDM, QCD vacuum angle $\theta$, quark EDM and chromo-EDM.
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HfF+ as a candidate to search for the nuclear weak Quadrupole Moment
Physical Review A, 2019Co-Authors: L. V. Skripnikov, A. N. Petrov, Anatoly V. Titov, Victor V. FlambaumAbstract:Nuclei with a Quadrupole deformation such as $^{177}$Hf have enhanced weak Quadrupole Moment which induces the tensor weak electron-nucleus interaction in atoms and molecules. Corresponding parity non-conserving (PNC) effect is strongly enhanced in the $^3\Delta_1$ electronic state of the $^{177}$HfF$^+$ cation which has very close opposite parity levels mixed by this tensor interaction. In the present paper we perform relativistic many-body calculations of this PNC effect. It is shown that the tensor weak interaction induced by the weak Quadrupole Moment gives the dominating contribution to the PNC effects in $^{177}$HfF$^+$ which significantly exceeds contributions of the vector anapole Moment and the scalar weak charge. The anapole and the weak charge can contribute due to the nonadiabatic mechanism proposed here. Therefore, corresponding experiment will allow one to separate the tensor weak PNC effect from the other PNC effects and to measure the Quadrupole Moment of the neutron distribution which gives the dominating contribution to the weak Quadrupole Moment.