THEORY AND CALCULATIONS OF ELECTRIC-FIELD EFFECTS ON HYPERFINE INTERACTIONS

A recently published theory of electric field effects on electron spin resonance hyperfine couplings [Phys. Ref. Lett. 79, 379, (1997)] is e xtended 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 anis otropic parts of hyperfine coupling tensor and the electronic part of the electric field gradient tensor for O-17 and H-2 nuclei in OH radic al. The first-order coefficients exhibit a number of interesting featu res. The calculated results, in general, appear to be insensitive to t he bond-centered polarization functions used in the calculation. (C) 1 998 John Wiley & Sons, Inc.