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Title: 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 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.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Department of Chemistry and Center for Computational Sciences, Middle Tennessee State University, Murfreesboro, Tennessee 37132 (United States)
  2. Department of Chemical and Biological Engineering, University at Buffalo, Buffalo, New York 14260 (United States)
  3. Q-Chem Inc., 5001 Baum Boulevard, Pittsburgh, Pennsylvania 15213 (United States)
Publication Date:
OSTI Identifier:
22493572
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; BENZENE; DAMPING; DENSITY FUNCTIONAL METHOD; DIPOLE MOMENTS; OPTIMIZATION; POTENTIALS; RARE GASES; THREE-BODY PROBLEM; TRIPLETS