A Systematic CCSD(T) Study of Long-Range and Non-Covalent Interactions between Benzene and a Series of First and Second Row Hydrides and Rare Gas Atoms (2009)
Type of ContentJournal Article
PublisherAmerican Chemical Society (ACS)
- Science: Journal Articles 
Binding energies, potential energy curves, and equilibrium intermonomer distances describing the interaction between benzene and a series of first - and second-row hydrides and rare gas atoms are calculated using coupled-cluster theory with single, double, and perturbative triple excitations(CCSD(T))in conjunction with a large augmented quadruple-ξ basis set(aug-cc-pVQZ). These benchmark results are accurate to within one eighth of 1 kcal/mol and, as such, provide a reliable foundation for the development and testing of more approximate methods for calculating long-range and noncovalent interactions. © 2009 American Chemical Society.
CitationCrittenden DL (2009). A Systematic CCSD(T) Study of Long-Range and Non-Covalent Interactions between Benzene and a Series of First and Second Row Hydrides and Rare Gas Atoms. Journal of Physical Chemistry A. 113(8). 1663-1669.
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KeywordsHydrogen; Noble Gases; Benzene; Molecular Conformation; Kinetics; Electrons; Quantum Theory; Thermodynamics
ANZSRC Fields of Research34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
34 - Chemical sciences::3406 - Physical chemistry::340602 - Chemical thermodynamics and energetics
34 - Chemical sciences::3406 - Physical chemistry::340607 - Reaction kinetics and dynamics
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