Global minimum geometries of acetylene clusters (HCCH)n with n < or = 55 obtained by a heuristic method combined with geometrical perturbations
Copyright 2010 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 31(2010), 8 vom: 30. Juni, Seite 1699-706 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2010
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Acetylene OC7TV75O83 |
| Zusammenfassung: | Copyright 2010 Wiley Periodicals, Inc. Geometry optimization of acetylene clusters (HCCH)(n) in the range of n < or = 55 was carried out with a recently proposed intermolecular potential consisting of Morse potentials, damped dispersion terms, and damped Coulomb terms. The heuristic method developed by the present author was used in the optimization: optimal geometries were searched by using geometry perturbations and subsequent local optimizations. The calculations were repeated until the global minimum was found for each cluster at least three times. The obtained results were analyzed to examine structural evolution of the clusters. The geometries of the clusters with n > or = 25 were similar to the geometry in the cubic crystal of acetylene whereas smaller clusters take icosahedron-based geometries |
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| Beschreibung: | Date Completed 19.07.2010 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21457 |