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Calculation of structure factors from molecular models with anisotropic atoms

โœ Scribed by Pan, Z. ;Takaya, A. ;Honzatko, R. B.


Book ID
114512993
Publisher
International Union of Crystallography
Year
1987
Tongue
English
Weight
309 KB
Volume
43
Category
Article
ISSN
0108-7673

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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