LCAO–MO–SCF Calculations Using Gaussian Basis Functions. II. BeH2

Abstract

Results of extensive LCAO–MO–SCF calculations on BeH₂ utilizing Gaussian basis functions are presented. It is established that BeH₂ is linear in its ground state, and the equilibrium bond distance has been determined. Force constants and normal frequencies were obtained. Utilizing an accurate estimate of the correlation energy, the dissociation energy of BeH₂ was determined to within the experimental error of the National Bureau of Standards measurement.