MCSCF calculations of the properties of hydrogen fluoride

Abstract

Various properties of hydrogen fluoride are calculated as functions of internuclear separation using an MCSCF wavefunction. The properties considered are the dipole, quadrupole and octopole moments, the diamagnetic contributions to the magnetizability and the nuclear magnetic shielding, the electric field gradients at the nuclei, the polarizability and the A tensor. Vibrational corrections to these properties have been included. Good agreement with the experimental results is found for the whole range of properties.