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

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dc.contributor.authorCrittenden, Deborah
dc.date.accessioned2023-03-22T23:47:47Z
dc.date.available2023-03-22T23:47:47Z
dc.date.issued2009en
dc.date.updated2023-02-13T02:42:19Z
dc.description.abstractBinding 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.en
dc.identifier.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.en
dc.identifier.doihttp://doi.org/10.1021/jp809106b
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.urihttps://hdl.handle.net/10092/105281
dc.languageeng
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subjectHydrogenen
dc.subjectNoble Gasesen
dc.subjectBenzeneen
dc.subjectMolecular Conformationen
dc.subjectKineticsen
dc.subjectElectronsen
dc.subjectQuantum Theoryen
dc.subjectThermodynamicsen
dc.subject.anzsrc0202 Atomic, Molecular, Nuclear, Particle and Plasma Physicsen
dc.subject.anzsrc0306 Physical Chemistry (incl. Structural)en
dc.subject.anzsrc0307 Theoretical and Computational Chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3406 - Physical chemistry::340602 - Chemical thermodynamics and energeticsen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3406 - Physical chemistry::340607 - Reaction kinetics and dynamicsen
dc.titleA 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 Atomsen
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
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