The Mathematics of Quantum Chemistry

Abstract

A brief historical account of the use of wave mechanics in the field of theoretical chemistry leads to a consideration of three parts of mathematics that have been found particularly important. These are:

The use of Rayleigh's principle to obtain approximate eigenvalues and eigenfunctions.

The use of group theory, particularly the more familiar point groups, to classify electronic states of a molecule, and indicate which transitions are allowed.

The evaluation of the very complicated many‐centre integrals that are inescapable if acceptable numerical validity is desired. Finally reference is made to three other directions in which additional mathematical power would be of advantage to the theoretical chemist.