Perturbational Calculations of the Nuclear Spin—Spin Coupling Constant for the Hydrogen Fluoride Molecule

Publisher Website
Google Scholar
Abstract
Most of previous perturbational calculations of nuclear spin—spin coupling constants either made the mean excitation energy approximation or took account of only a few lower excited states. We have examined these approximations by including higher excited states, taking as an example the hydrogen fluoride molecule, for which several molecular‐orbital wavefunctions are available. Contributions from the orbital and spin dipolar terms besides the Fermi contact term are also calculated with due regard to two‐center integrals. The present results indicate that the calculated values of the coupling constant are extremely sensitive to the wavefunctions employed, and the estimates by these approximate wavefunctions available at present cannot be fully trusted as yet.