Premium
Theory and calculations of electric field effects on hyperfine interactions
Author(s) -
Karna Shashi P.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)70:4/5<771::aid-qua23>3.0.co;2-3
Subject(s) - hyperfine structure , quadrupole , electric field gradient , tensor (intrinsic definition) , isotropy , ab initio , hyperfine coupling , electric field , chemistry , basis set , atomic physics , ab initio quantum chemistry methods , anisotropy , physics , coupling (piping) , field (mathematics) , perturbation theory (quantum mechanics) , quantum mechanics , computational chemistry , density functional theory , molecule , materials science , mathematics , pure mathematics , metallurgy
A recently published theory of electric field effects on electron spin resonance hyperfine couplings [Phys. Ref. Lett. 79 , 379, (1997)] is extended to nuclear quadrupole coupling. With the use of the ab initio coupled Hartree–Fock approach and augmented Sadlej basis set, results are obtained for the first‐order corrections to the isotropic and anisotropic parts of hyperfine coupling tensor and the electronic part of the electric field gradient tensor for 17 O and 2 H nuclei in OH radical. The first‐order coefficients exhibit a number of interesting features. The calculated results, in general, appear to be insensitive to the bond‐centered polarization functions used in the calculation. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 771–778, 1998