Molecular dynamics simulations of fluid
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Shih-Wei Chao; Arvin Huang-Te Li; Sheng D. Chao
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Article
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2009
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John Wiley and Sons
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English
⚖ 487 KB
👁 1 views
## Abstract Intermolecular interaction energy data for the methane dimer have been calculated at a spectroscopic accuracy and employed to construct an __ab initio__ potential energy surface (PES) for molecular dynamics (MD) simulations of fluid methane properties. The full potential curves of the m