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Derivation of Class II Force Fields. 4. van der Waals Parameters of Alkali Metal Cations and Halide Anions

โœ Scribed by Peng, Zhengwei; Ewig, Carl S.; Hwang, Ming-Jing; Waldman, Marvin; Hagler, Arnold T.


Book ID
121330351
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
211 KB
Volume
101
Category
Article
ISSN
1089-5639

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โœ Hill, J๏ฟฝrg-R. ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 268 KB ๐Ÿ‘ 2 views

Test particle calculations are employed to derive van der Waals parameters for methane. It is shown that it is possible to derive these parameters completely based on ab initio calculations. The newly derived parameters are tested in molecular dynamics calculations of liquid methane and the results