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Symmetry properties of one- and two- electron molecular integrals

Brailsford, David F.; Hall, George G.

Authors

David F. Brailsford

George G. Hall



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 http://eprints.nottingham.ac.uk/id/eprint/162
Additional Information Totally re-built and re-typeset version of "final draft" of this paper.

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