Supermolecular approach to many-body dispersion interactions in weak van der Waals complexes: He, Ne, and Ar trimers
- Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warszawa (Poland) Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901 (United States) Department of Chemistry, Oakland University, Rochester, Michigan 48309 (United States)
- Department of Chemistry, Oakland University, Rochester, Michigan 48309 (United States)
- Molecular Science Software Group, Molecular Science Research Center, Environmental and Molecular Sciences Laboratory, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)
Using the diagrammatic many-body perturbation theory, various three-body dispersion terms that appear in the intermolecular Moller--Plesset perturbation theory (MPPT) are identified and classified with regard to the effects of intramonomer electron correlation on the dispersion term. Via the connection with the supermolecular MPPT, it is demonstrated how the leading dispersion nonadditivities arise within supermolecular calculations that employ MPPT or coupled cluster formalisms. The numerical calculations for He[sub 3], Ne[sub 3], and Ar[sub 3] in triangular geometries fully confirm theoretical predictions. The calculated values of dispersion nonadditivity clearly show that the coupled cluster theory with single, double, and noniterative triple excitations provides the proper framework for the efficient inclusion of the intramonomer correlation effects in dispersion nonadditivity. The convergence of the two-body and three-body terms is shown to be very similar if we compare the three-body terms of an order higher than the two-body terms. This pattern is used to provide the estimates of the total nonadditivities in the three trimers within a few percent accuracy.
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 7122084
- Journal Information:
- Journal of Chemical Physics; (United States), Vol. 101:10; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ARGON
DISPERSION RELATIONS
THREE-BODY PROBLEM
HELIUM
NEON
ATOMIC CLUSTERS
ELECTRON CORRELATION
MANY-BODY PROBLEM
MOLECULES
NUMERICAL DATA
PERTURBATION THEORY
VAN DER WAALS FORCES
CORRELATIONS
DATA
ELEMENTS
FLUIDS
GASES
INFORMATION
NONMETALS
RARE GASES
664500* - Special Atoms & Molecules- (1992-)