Average energy approximations for anisotropic triple-dipole dispersion energy coefficients using three-body interactions involving O2, NO, CO, N2, H2, and the rare gases as tests

被引:16
作者
McDowell, SAC [1 ]
Meath, WJ [1 ]
机构
[1] Univ Western Ontario, Dept Chem, London, ON N6A 5B7, Canada
来源
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1998年 / 76卷 / 04期
关键词
nonadditive; three-body interactions; dispersion energies;
D O I
10.1139/cjc-76-4-483
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Average energy approximations for the anisotropic triple-dipole dispersion energy coefficients are tested using reliable results for these coefficients, which are available for all interactions involving the rare gases, H-2,N-2, CO, O-2, and NO. The original average energy approximation does not reproduce any of the anisotropic coefficients to within their estimated uncertainties. More recently derived average energy approximation formulae, requiring the isotropic and anisotropic polarizabilities and average energies for the interacting species as input, reproduce all but 69 of the 680 isotropic and anisotropic coefficients considered to within their estimated uncertainties.
引用
收藏
页码:483 / 489
页数:7
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