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Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations

✍ Scribed by Rowley, Richard L.; Yang, Yan; Pakkanen, Tapani A.

Book ID
120491612
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
611 KB
Volume
114
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

Molecular dynamics simulation of supercr
Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations
✍ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 214 KB

The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures