期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 5, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4789421
关键词
-
资金
- Spanish Malta/Consolider initiative [CSD2007-00045]
In this article, we present the extension of the exchange-hole dipole moment model (XDM) of dispersion interactions to the calculation of two-body and three-body dispersion energy terms to any order, 2(l)-pole oscillator strengths, and polarizabilities. By using the newly-formulated coefficients, we study the relative importance of the higher-order two-body and the leading non-additive three-body (triple-dipole) interactions in gas-phase as well as in condensed systems. We show that the two-body terms up to R-10, but not the terms of higher-order, are essential in the correct description of the dispersion energy, while there are a number of difficulties related to the choice of the damping function, which precludes the use three-body triple-dipole contributions in XDM. We conclude that further study is required before the three-body term can be used in production XDM density-functional calculations and point out the salient problems regarding its use. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4789421]
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