Electric Quadrupole Effect in Clathrate Compound Pr3Pd20Si6

We applied two different approaches to investigate the deformation structures of the two nuclei S32 and Ar36 . In the first approach, we considered these nuclei as being deformed and have axes of symmetry. Accordingly, we calculated their moments of inertia by using the concept of the single-particle SchrÃ¶dinger fluid as functions of the deformation parameter Î². In this case we calculated also the electric quadrupole moments of the two nuclei by applying Nilsson model as functions of Î². In the second approach, we used a strongly deformed nonaxial single-particle potential, depending on Î² and the nonaxiality parameter Î³ , to obtain the single-particle energies and wave functions. Accordingly, we calculated the quadrupole moments of S32 and Ar36 by filling the single-particle states corresponding to the ground- and the first excited states of these nuclei. The moments of inertia of S32 and Ar36 are then calculated by applying the nuclear superfluidity model. The obtained results are in good agreement with the corresponding experimental data.

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Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

10.26434/chemrxiv.13204064.v2 ◽

2020 ◽

Author(s):

Kaihua Zhang ◽

Ty Balduf ◽

Marco Caricato

Keyword(s):

Electric Dipole ◽

Optical Rotation ◽

Electric Quadrupole ◽

Polarizability Tensor ◽

Dipole Polarizability ◽

Difficult Case ◽

Computationally Efficient ◽

Rotation Tensor ◽

Approximate Methods ◽

Velocity Gauge

<div> <div> <p> </p><div> <div> <div> <p>This work presents the first simulations of the full optical rotation (OR) tensor at coupled cluster with single and double excitations (CCSD) level in the modified velocity gauge (MVG) formalism. The CCSD-MVG OR tensor is origin independent, and each tensor element can in principle be related directly to experimental measurements on oriented systems. We compare the CCSD results with those from two density functionals, B3LYP and CAM-B3LYP, on a test set of 22 chiral molecules. The results show that the functionals consistently overestimate the CCSD results for the individual tensor components and for the trace (which is related to the isotropic OR), by 10-20% with CAM-B3LYP and 20-30% with B3LYP. The data show that the contribution of the electric dipole-magnetic dipole polarizability tensor to the OR tensor is on average twice as large as that of the electric dipole-electric quadrupole polarizability tensor. The difficult case of (1S,4S)-(–)-norbornenone also reveals that the evaluation of the former polarizability tensor is more sensitive than the latter. We attribute the better agreement of CAM-B3LYP with CCSD to the ability of this functional to better reproduce electron delocalization compared with B3LYP, consistently with previous reports on isotropic OR. The CCSD-MVG approach allows the computation of reference data of the full OR tensor, which may be used to test more computationally efficient approximate methods that can be employed to study realistic models of optically active materials. </p> </div> </div> </div> </div> </div>

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Application to Chemistry of Electric Quadrupole Perturbation of γ-γ Angular Correlations

Radiochimica Acta ◽

10.1524/ract.1978.25.2.57 ◽

1978 ◽

Vol 25 (2) ◽

Cited By ~ 23

Author(s):

J. P. ADLOFF

Keyword(s):

Electric Quadrupole ◽

Angular Correlations

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Thermodynamic approach to electric quadrupole moments

Physical Review B ◽

10.1103/physrevb.102.235149 ◽

2020 ◽

Vol 102 (23) ◽

Author(s):

Akito Daido ◽

Atsuo Shitade ◽

Youichi Yanase

Keyword(s):

Electric Quadrupole ◽

Thermodynamic Approach ◽

Quadrupole Moments

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The Radiative Δ(1600) → γN Decay in the Light-Cone QCD Sum Rules

Universe ◽

10.3390/universe7080255 ◽

2021 ◽

Vol 7 (8) ◽

pp. 255

Author(s):

Haifa I. Alrebdi ◽

Thabit Barakat

Keyword(s):

Decay Rate ◽

Light Cone ◽

Magnetic Dipole Moment ◽

Sum Rules ◽

Electric Quadrupole ◽

The Other ◽

Electric Quadrupole Moment ◽

Multipole Moments ◽

Qcd Sum Rules ◽

Strongly Agree

Within the framework of the light-cone QCD sum rules method (LCSR’s), the radiative Δ(1600)→γN decay is studied. In particular, the magnetic dipole moment GM1(0) and the electric quadrupole moment GE1(0) are estimated. We also calculate the ratio REM=−GE1(0)GM1(0) and the decay rate. The predicted multipole moments and the decay rate strongly agree with the existing experimental results as well as with the other available phenomenological approaches.

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The Molecular Zeeman Effect of Imines. I. Methanimine, its Molecular g-Tensor, its Magnetic Susceptibility Anisotropies, its Molecular Electric Quadrupole Moment, its Electric Field Gradient at the Nitrogen Nucleus, and its Nitrogen Spin-Rotation Coupling

Zeitschrift für Naturforschung A ◽

10.1515/zna-1989-1106 ◽

1989 ◽

Vol 44 (11) ◽

pp. 1063-1078 ◽

Cited By ~ 1

Author(s):

H. Krause ◽

D. H. Sutter

Keyword(s):

Magnetic Susceptibility ◽

Zeeman Effect ◽

Electric Quadrupole ◽

Spin Rotation ◽

Coupling Constants ◽

Zero Field ◽

Quadrupole Moments ◽

Magnetic Susceptibility Tensor ◽

State Expectation ◽

The Individual

Abstract The rotational Zeeman effect has been observed in methanimine which was produced from ethylenediamine by flash pyrolysis. The observed vibronic ground state expectation values of the molecular g-values, the magnetic susceptibility anisotropies and the molecular electric quadrupole moments are: gaa = -1.27099(22), gbb= -0.18975(7), gcc= -0.03440(8), 2ξaa-ξbb-ξcc = 12.49(19) · 10-6 ergG-2mol-1, 2ξbb-ξcc-ξaa = 5.22(11) · 10-6 ergG-2 mol-1 Qaa = 0.43(17) · 10-26esu cm2, Qbb= 1.08(10) · 10-26 esu cm2, and Qcc= -1.51 (26) . 10-26 esu cm2. With the TZVP ab initio value for the out-off plane electronic second moment as additional input, reliable values can be given also for the individual components of the magnetic susceptibility tensor and for the bulk susceptibility:ξ = (ξaa + ξbb + ξcc)/3=-13.13(88) · 10-6 erg G -2 mol-1. From low-J a-and b-type zero field transitions the spin-rotation coupling constants and the 14N nuclear quadrupole coupling constants could be redetermined with improved accuracy. These data are compared with our new theoretical results.

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