David F. Brailsford
Symmetry properties of one- and two- electron molecular integrals
Brailsford, David F.; Hall, George G.
George G. Hall
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.
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|
|Peer Reviewed||Peer Reviewed|
|Keywords||Molecular Integrals, Group Theory, Quantum Chemistry|
|Additional Information||Totally re-built and re-typeset version of "final draft" of this paper.|
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