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Media type:
E-Article
Title:
The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy
Contributor:
Olasz, András;
Vanommeslaeghe, Kenno;
Krishtal, Alisa;
Veszprémi, Tamás;
Van Alsenoy, Christian;
Geerlings, Paul
Published:
AIP Publishing, 2007
Published in:
The Journal of Chemical Physics, 127 (2007) 22
Language:
English
DOI:
10.1063/1.2805391
ISSN:
0021-9606;
1089-7690
Origination:
Footnote:
Description:
<jats:p>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.</jats:p>