LCAO Wave Functions for Hydrogen Fluoride with Hartree‐Fock Atomic Orbitals

Abstract

Accurate Hartree‐Fock fluorine functions and an exponential Slater 1s hydrogen orbital have been used as basis functions in a conventional SCF LCAO—MO treatment of the HF molecule at five internuclear distances. Comparison with Hartree‐Fock calculations for the isoelectronic F^— and Ne systems gives a qualitative indication that a rather close approximation to the true molecular Hartree‐Fock solution for HF has been achieved. Configuration interaction has been included with the restriction that the 1σ orbital remains filled. Molecular energies, dipole moments, and other molecular quantities are evaluated and compared with experimental results and with other theoretical work.