Simple Algorithms for Determining the Molecular Symmetry
| Autor: | Julian M. Ivanov, Gerrit Schüürmann |
|---|---|
| Rok vydání: | 1999 |
| Předmět: |
Symmetry operation
Rotational symmetry General Chemistry Point group Computer Science Applications law.invention Combinatorics Reflection (mathematics) Computational Theory and Mathematics law Molecular symmetry Cartesian coordinate system Symmetry (geometry) Rotation (mathematics) Information Systems Mathematics |
| Zdroj: | Journal of Chemical Information and Computer Sciences. 39:728-737 |
| ISSN: | 0095-2338 |
| DOI: | 10.1021/ci990322q |
| Popis: | Simple and efficient algorithms are presented for detecting the full set of molecular symmetry operations (rotation and reflection), for identifying the respective symmetry elements, and for assigning the molecular point groups. All molecular symmetry point groups are available. The algorithms can be easily generalized for any three-dimensional structure that can be defined by a set of vertexes V(νi), edges (pairs of connected vertexes) E(νiνj), and the Cartesian coordinates of the vertexes. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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