Ab Initio Calculation of Harmonic Force Constants. II. Application to Gaussian Wavefunctions for H2+

Abstract

The method of Bishop and Randič for evaluating force constants by direct differentiation and using only the ground‐state wavefunction for the molecule in its equilibrium configuration is extended so as to handle wavefunctions built from a nonorthogonal basis set. The results are applied to a series of Gaussian wavefunctions for H₂⁺.