Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment
- Department of Chemistry and Center for Computational Sciences, Middle Tennessee State University, Murfreesboro, Tennessee 37132 (United States)
- Department of Chemical and Biological Engineering, University at Buffalo, Buffalo, New York 14260 (United States)
- Q-Chem Inc., 5001 Baum Boulevard, Pittsburgh, Pennsylvania 15213 (United States)
We implement and compute the density functional nonadditive three-body dispersion interaction using a combination of Tang-Karplus formalism and the exchange-dipole moment model of Becke and Johnson. The computation of the C{sub 9} dispersion coefficients is done in a non-empirical fashion. The obtained C{sub 9} values of a series of noble atom triplets agree well with highly accurate values in the literature. We also calculate the C{sub 9} values for a series of benzene trimers and find a good agreement with high-level ab initio values reported recently in the literature. For the question of damping of the three-body dispersion at short distances, we propose two damping schemes and optimize them based on the benzene trimers data, and the fitted analytic potentials of He{sub 3} and Ar{sub 3} trimers fitted to the results of high-level wavefunction theories available from the literature. Both damping schemes respond well to the optimization of two parameters.
- OSTI ID:
- 22493572
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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