Theory and calculations of electric field effects on hyperfine interactions

✍ Scribed by Shashi P. Karna

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 272 KB
• Volume: 70
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)70:4/5<771::aid-qua23>3.0.co;2-3

✦ Synopsis

A recently published theory of electric field effects on electron spin w Ž .x 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.