期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 12, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4869686
关键词
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资金
- National Center for Computational Sciences at Oak Ridge National Laboratory [DE-AC05-00OR22725]
- U.S. National Science Foundation [CHE-1300497]
- American Chemical Society Petroleum Research Fund [44262-AC6]
- National Science Foundation American Competitiveness in Chemistry Postdoctoral Fellowship [CHE-1137288]
- Polish National Science Centre [DEC-2012/05/B/ST4/00086]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1137288, 1300497] Funding Source: National Science Foundation
Coupled-cluster theory including single, double, and perturbative triple excitations [ CCSD(T)] has been applied to trimers that appear in crystalline benzene in order to resolve discrepancies in the literature about the magnitude of non-additive three-body contributions to the lattice energy. The present results indicate a non-additive three-body contribution of 0.89 kcal mol(-1), or 7.2% of the revised lattice energy of -12.3 kcal mol-1. For the trimers for which we were able to compute CCSD(T) energies, we obtain a sizeable difference of 0.63 kcal mol(-1) between the CCSD(T) and MP2 three-body contributions to the lattice energy, confirming that three-body dispersion dominates over three-body induction. Taking this difference as an estimate of three-body dispersion for the closer trimers, and adding an Axilrod-Teller-Muto estimate of 0.13 kcal mol-1 for long-range contributions yields an overall value of 0.76 kcal mol-1 for three-body dispersion, a significantly smaller value than in several recent studies. (C) 2014 AIP Publishing LLC.
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