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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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:Faculty of Science > School of Computer Science
Faculty of Science > School of Chemistry > Department of Physical Chemistry
Faculty of Science > School of Mathematical Sciences
ID Code:162
Deposited By:Brailsford, David
Deposited On:04 Aug 2005
Last Modified:22 Jun 2011 08:32

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