Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment.
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 C9 dispersion coefficients is done in a non-empirical fashion. The obtained C9 values of a series of noble atom triplets agree well with highly accurate values in the literature. We also calculate the C9 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 He3 and Ar3 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.
Department of Chemistry and Center for Computational Sciences, Middle Tennessee State University, Murfreesboro, Tennessee 37132, USA.
Emil
E
Proynov
Department of Chemical and Biological Engineering, University at Buffalo, Buffalo, New York 14260, USA.
Fenglai
F
Liu
Q-Chem Inc., 5001 Baum Boulevard, Pittsburgh, Pennsylvania 15213, USA.
Zhengting
Z
Gan
Department of Chemistry and Center for Computational Sciences, Middle Tennessee State University, Murfreesboro, Tennessee 37132, USA.
Matthew
M
Wang
Department of Chemistry and Center for Computational Sciences, Middle Tennessee State University, Murfreesboro, Tennessee 37132, USA.
Jing
J
Kong
D001554:Benzene / Q000737:chemistry*; D011789:Quantum Theory
D001554:Benzene