Vibration-rotation-tunneling states of the benzene dimer : An ab initio study

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DOIResolve DOI: http://doi.org/10.1039/C002653K
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TypeArticle
Journal titlePhysical Chemistry Chemical Physics
Volume12
Issue29
Pages82198240; # of pages: 22
AbstractAn improved intermolecular potential surface for the benzene dimer is constructed from interaction energies computed by symmetry-adapted perturbation theory, SAPT(DFT), with the inclusion of third-order contributions. Twelve characteristic points on the surface have been investigated also using the coupled-cluster method with single, double, and perturbative triple excitations, CCSD(T), and triple-zeta quality basis sets with midbond functions. The SAPT and CCSD(T) results are in close agreement and provide the best representation of these points to date. The potential was used in calculations of vibration–rotation-tunneling (VRT) levels of the dimer by a method appropriate for large amplitude intermolecular motions and tunneling between multiple equivalent minima in the potential. The resulting VRT levels were analyzed with the use of the permutation-inversion full cluster tunneling (FCT) group G576 and a chain of subgroups that starts from the molecular symmetry group Cs(M) of the rigid dimer at its equilibrium Cs geometry and leads to G576 if all possible intermolecular tunneling mechanisms are feasible.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
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NPARC number17652990
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Record identifierffb0c19f-e1e0-45c2-9706-335e675cc543
Record created2011-03-31
Record modified2016-05-09
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