Coupled-Hartree-Fock calculations of susceptibilities and magnetic shielding constants

Abstract

Coupled-Hartree-Fock calculations of susceptibilities and magnetic shielding constants have been performed for the second row hydrides shown in the title. Large gaussian basis sets have been used which give results near the Hartree-Fock limit. If we want to come close to gauge invariance at least one or two more d functions are necessary compared to the first tow hydrides. The influence of f functions has been tested for HCl. χ and σ^Cl were practically unaffected whereas a change of 1 p.p.m. was found for σ^H. Use of the closure relation for defining a best gauge origin reduces the size of the basis considerably.