Numerical Calculation of H2+ and H2 Wavefunctions

Abstract

A numerical method of calculation, involving Gauss quadratures in four dimensions, is proposed for diatomic molecule calculations. It is applied to a linear variation function for H₂⁺ and to James—Coolidge‐type correlated functions for H₂ with up to 15 basis functions. With a total of 1440 quadrature points, binding energies are reproduced to 0.1% and wavefunctions are reproduced to a few percent. Advantages and disadvantages of the method are discussed, and a comparison with the method of Frost is given.