Theory and calculations of electric field effects on hyperfine interactions

Abstract

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 17O and 2H 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