ENERGY LEVEL CALCULATIONS FOR SMALL DIATOMIC MOLECULES

Abstract

“An IBM Type 701 data processing machine has been programmed to compute matrix elements of the Hamiltonian of an arbitrary many-electron diatomic molecule, in terms of a basis consisting of products of one-electron spheroidal wave functions. The program uses the auxiliary functions denoted by Kotani $A_{n}(\alpha)$, $B_{o}(\alpha)$, $G^{v}_{\tau}$ (m, $\alpha$), and $W^{b}_{\tau}$ (m, n; $\alpha, \beta$), and tables of these functions for wide ranges of all the variables were obtained as a by-product of the present investigation. We are beginning to test various methods of introducing configuration interaction among these product wave functions to improve energy level calculation in small molecules such as $H_{2}$, LiH, and $Li_{2}$. A report on our progress in this direction will be given.”