Symmetry operation measures
(c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2008.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 2 vom: 30. Jan., Seite 190-7 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't |
| Zusammenfassung: | (c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2008. We introduce a new mathematical tool for quantifying the symmetry contents of molecular structures: the Symmetry Operation Measures. In this approach, we measure the minimal distance between a given structure and the structure which is obtained after applying a selected symmetry operation on it. If the given operation is a true symmetry operation for the structure, this distance is zero; otherwise it gives an indication of how different the transformed structure is from the original one. Specifically, we provide analytical solutions for measures of all the improper rotations, S n p, including mirror symmetry and inversion, as well as for all pure rotations, C n p. These measures provide information complementary to the Continuous Symmetry Measures (CSM) that evaluate the distance between a given structure and the nearest structure which belongs to a selected symmetry point-group |
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| Beschreibung: | Date Completed 27.03.2008 Date Revised 17.12.2007 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |