Evaluation of Some Electron Repulsion Integrals Needed in Molecular Quantum Mechanics. A Method of Calculation of Two Electron Multi-Center Repulsion Integrals without the Use of the Neumann Expansion

Abstract

Consideration has been given to two of the electronic repulsion integrals arising in the quantum‐mechanical energy calculation of the triatomic hydrogen molecular complex when no restrictions are placed on the effective nuclear charges of the composite atomic orbitals. The formulation of the integrals is first developed on a general basis and then restricted to the H₃ molecule. The possibility of extension of the mathematical processes to similar electron interaction integrals in more complex molecules is pointed out. The integration formulas are given as rapidly converging series.