Molecular orbital calculation of hyperfine interactions, electric field gradient and quadrupole splitting in reduced rubredoxins

1974 ◽  
Vol 32 (3) ◽  
pp. 217-226 ◽  
Author(s):  
Gilda H. Loew ◽  
David Y. Lo
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Quadrupole Splitting ◽  
Molecular Orbital ◽  
Hyperfine Interactions ◽  
Molecular Orbital Calculation

Hyperfine Interaction Induced K-type Doubling in the mmw Spectrum of HS33SH

1995 ◽  
Vol 50 (12) ◽  
pp. 1191-1198 ◽  
Author(s):  
Axel H. Saleck ◽  
Gisbert Winnewisser
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Hyperfine Interactions ◽  
Electric Quadrupole ◽  
Rotational Spectrum ◽  
Hyperfine Parameters ◽  
Gradient Tensor ◽  
Principal Axes ◽  
Good Agreement

Abstract The rotational spectrum of the disulfane isotopomer HS33SH has been recorded and assigned between 70 and 300 GHz. In the analysis, rotational constants and 33S hyperfine parameters are derived, the latter accounting for nuclear electric quadrupole as well as nuclear spin -rotation hyperfine interactions. The quadrupole constants are in qualitative agreement with a published ab-initio calculation. The electric field gradient principal axes are considerably rotated against the principal inertial axes, giving rise to off-diagonal elements in the electric field gradient tensor. In combination with the very small inertial asymmetry of the molecule, this causes the A'-doubling in the lowest rotational levels to be dominated by the hyperfine structure rather than the inertial asymmetry contributions. By diagonalization of the quadrupole tensor, an estimate for the dihedral angle (η≈94°) can be obtained, in good agreement with a previous value.

Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations

2021 ◽  
Author(s):  
Samuel Silva dos Santos ◽  
Michel L. Marcondes ◽  
Ivan P. Miranda ◽  
Pedro Rocha-Rodrigues ◽  
Lucy Vitória Credidio Assali ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Electric Polarization ◽  
Double Perovskites

An ab-initio study for several hybrid improper ferroelectric (HIF) materials in the Ruddlesden-Popper phases and double perovskites structures is here presented. The focus is on the correlation between the electric...

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