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Molecular dynamics simulations of fluid carbon dioxide using the model potential based on ab initio MO calculation

โœ Scribed by Seiji Tsuzuki; Kazutoshi Tanabe


Book ID
117627369
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
168 KB
Volume
14
Category
Article
ISSN
0927-0256

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Molecular dynamics simulation of supercr
โœ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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