Symmetry properties of one- and two- electron molecular integrals

Brailsford, David F.; Hall, George G.

Abstract

The maximum numbers of distinct one- and two-electron integrals that arise in calculating the electronic energy of a molecule are discussed. It is shown that these may be calculated easily using the character table of the symmetry group of the set of basis functions used to express the wave function. Complications arising from complex group representations and from a conflict of symmetry between the basis set and the nuclear configuration are considered and illustrated by examples.

Citation

Brailsford, D. F., & Hall, G. G. (1971). Symmetry properties of one- and two- electron molecular integrals. International Journal of Quantum Chemistry, V,

• Journal Article Type: Article
• Publication Date: Jan 1, 1971
• Deposit Date: Aug 4, 2005
• Publicly Available Date: Oct 9, 2007
• Journal: International Journal of Quantum Chemistry
• Print ISSN: 0020-7608
• Publisher: Wiley
• Peer Reviewed: Peer Reviewed
• Volume: V
• Keywords: Molecular Integrals, Group Theory, Quantum Chemistry
• Public URL: https://nottingham-repository.worktribe.com/output/1025846
• Additional Information: Totally re-built and re-typeset version of "final draft" of this paper.