Symmetry properties of one- and two- electron molecular integrals

Brailsford, David F. and Hall, George G. (1971) Symmetry properties of one- and two- electron molecular integrals. International Journal of Quantum Chemistry, V . pp. 657-668.

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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.

Item Type: Article
Additional Information: Totally re-built and re-typeset version of "final draft" of this paper.
Uncontrolled Keywords: Molecular Integrals, Group Theory, Quantum Chemistry
Schools/Departments: University of Nottingham UK Campus > Faculty of Science > School of Computer Science
University of Nottingham UK Campus > Faculty of Science > School of Mathematical Sciences
University of Nottingham UK Campus > Faculty of Science > School of Chemistry
Depositing User: Brailsford, Prof David
Date Deposited: 04 Aug 2005
Last Modified: 26 Aug 2014 17:09
URI: http://eprints.nottingham.ac.uk/id/eprint/162

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