Ab initio UHF calculations. Part 6.—Anisotropic coupling constants

Abstract

Formulae to calculate the anisotropic components of the hyperfine coupling tensor are given for gaussian type orbitals. These are used to evaluate the principal values, with their directions referred to molecular axes, of the hyperfine coupling tensor for every atom in the radicals NaH⁺, N^– ₂, NO, CN, HCO, HCN^–, HBO^–, H₂CN, C₂H₃.