TITLE

The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy

AUTHOR(S)
Olasz, András; Vanommeslaeghe, Kenno; Krishtal, Alisa; Veszprémi, Tamás; van Alsenoy, Christian; Geerlingw, Paul
PUB. DATE
December 2007
SOURCE
Journal of Chemical Physics;Dec2007, Vol. 127 Issue 22, p224105
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The recent approach presented by Becke and Johnson [J. Chem. Phys. 122, 154104 (2005); 123, 024101 (2005); 123, 154101 (2005); 124, 174104 (2006); 124, 014104 (2006)] for the evaluation of dispersion interactions based on the properties of the exchange-hole dipole moment is combined with a Hirshfeld-type partitioning for the molecular polarizabilities into atomic contributions, recently presented by some of the present authors [A. Krishtal et al., J. Chem. Phys. 125, 034312 (2006)]. The results on a series of nine dimers, involving neon, methane, ethene, acetylene, benzene, and CO2, taken at their equilibrium geometry, indicate that when the C6, C8, and C10 terms are taken into account, the resulting dispersion energies can be obtained deviating 3% or 8% from high level literature data [E. R. Johnson and A. D. Becke, J. Chem. Phys. 124, 174104 (2006)], without the use of a damping function, the only outlier being the parallel face-to-face benzene dimer.
ACCESSION #
28001413

 

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