Molecular dynamics simulation of benzene
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- 作者：Zygmunt Trumpakaj ; Bogumił B.J. Linde ; fizbl@univ.gda.pl" class="auth_mail" title="E-mail the corresponding author
- 关键词：Intermolecular interaction ; benzene ; Rayleigh scattering ; Lenard-Jones potential
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 March 2016
- 年：2016
- 卷：1107
- 期：Complete
- 页码：231-241
- 全文大小：2283 K
文摘
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Molecular dynamics simulation of benzene from 280 to 352 K have been performed.
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The 12-site and 7-site models with the LJ 12-6 and expa-6 potentials have been tested.
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The LJ 12-6 potential incorrectly reproduces spectroscopic functions.
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Models with Gaussian correction well reproduce different experimental values.
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Comparisons were based on the depolarized Rayleigh light scattering results.