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Towards an anisotropic bead-spring model for polymers: a Gay-Berne parametrization for benzene
Intermolecular binding energy data, determined from ab initio supermolecule calculations on the benzene dimer, are used to parametrize a Gay-Berne potential. This potential is applied in determining the structure and energetics of gas phase clusters up to and including the tetramer. Two crystal structures of benzene, Phase I and Phase II, are optimized using this model potential at 0 and 2.5 GPa pressure, both at 0 K, and compared with experiment. Elastic constants for the Phase I crystal structure are calculated and compared with experimental data and previous theoretical results.
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Journal
Molecular physicsVolume
100Issue
17Pagination
2867 - 2876Publisher
Taylor & FrancisLocation
Abingdon, Eng.Publisher DOI
ISSN
0026-8976eISSN
1362-3028Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
2002, Taylor & FrancisUsage metrics
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