Theoretical studies of heavy-atom magnetic shielding in some small polyatomic molecules

Publisher Website
Google Scholar
Abstract
Perturbed Hartree‐Fock calculations are performed on the molecules CH4, C2H2, C2H4, C2H6, CH3F, CH3OH, H2O, NH3, and C6H6 to obtain the heavy‐atom NMR shielding constants and magnetic susceptibilities. Slater‐type atomic orbitals (STO's) are used as the basis set. Various aspects of this model, including the dependence on basis‐set size and on the origin of the vector potential, are examined. The results are compared with the available experimental data and with other ab initio and semiempirical treatments.