Symmetry properties of one- and two- electron molecular integrals
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...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Published: |
John Wiley & Sons Inc.
1971
|
| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/162/ |
| _version_ | 1848790352243195904 |
|---|---|
| author | Brailsford, David F. Hall, George G. |
| author_facet | Brailsford, David F. Hall, George G. |
| author_sort | Brailsford, David F. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T18:11:15Z |
| format | Article |
| id | nottingham-162 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T18:11:15Z |
| publishDate | 1971 |
| publisher | John Wiley & Sons Inc. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-1622020-05-04T20:34:22Z https://eprints.nottingham.ac.uk/162/ Symmetry properties of one- and two- electron molecular integrals Brailsford, David F. Hall, George G. 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. John Wiley & Sons Inc. 1971 Article PeerReviewed 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. Molecular Integrals Group Theory Quantum Chemistry |
| spellingShingle | Molecular Integrals Group Theory Quantum Chemistry Brailsford, David F. Hall, George G. Symmetry properties of one- and two- electron molecular integrals |
| title | Symmetry properties of one- and two- electron molecular integrals |
| title_full | Symmetry properties of one- and two- electron molecular integrals |
| title_fullStr | Symmetry properties of one- and two- electron molecular integrals |
| title_full_unstemmed | Symmetry properties of one- and two- electron molecular integrals |
| title_short | Symmetry properties of one- and two- electron molecular integrals |
| title_sort | symmetry properties of one- and two- electron molecular integrals |
| topic | Molecular Integrals Group Theory Quantum Chemistry |
| url | https://eprints.nottingham.ac.uk/162/ |