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Intermolecular potential energy surface for CS 2 dimer

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dc.contributor.authorFarrokhpour, Hossein
dc.contributor.authorMombeini, Zainab
dc.contributor.authorNamazian, Mansoor
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T22:43:49Z
dc.date.issued2011
dc.date.updated2016-02-24T10:24:03Z
dc.description.abstractA new four-dimensional intermolecular potential energy surface for CS 2 dimer is obtained by ab initio calculation of the interaction energies for a range of configurations and center-of-mass separation distances for the first time. The calculations were
dc.identifier.issn0192-8651
dc.identifier.urihttp://hdl.handle.net/1885/58337
dc.publisherJohn Wiley & Sons Inc
dc.sourceJournal of Computational Chemistry
dc.subjectKeywords: Basis set superposition errors; CCSD(T); CS dimer; isotropic dipole-dipole dispersion coefficient; QCISD(T); theory; Dimers; Dispersions; Extrapolation; Potential energy; Quantum chemistry; Potential energy surfaces; carbon disulfide; article; chemistry; basis-set superposition error; CCSD(T); CS2 dimer; extrapolation; isotropic dipole-dipole dispersion coefficient; MØller-Plesset second-order perturbation (MP2); potential energy surface; QCISD(T); theory
dc.titleIntermolecular potential energy surface for CS 2 dimer
dc.typeJournal article
local.bibliographicCitation.issue5
local.bibliographicCitation.lastpage809
local.bibliographicCitation.startpage797
local.contributor.affiliationFarrokhpour, Hossein, Isfahan University of Technology
local.contributor.affiliationMombeini, Zainab, Isfahan University of Technology
local.contributor.affiliationNamazian, Mansoor, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidNamazian, Mansoor, u4352629
local.contributor.authoruidCoote, Michelle, u4031074
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absfor030305 - Polymerisation Mechanisms
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.ariespublicationu4005981xPUB438
local.identifier.citationvolume32
local.identifier.doi10.1002/jcc.21658
local.identifier.scopusID2-s2.0-79951968747
local.identifier.thomsonID000288400600004
local.type.statusPublished Version

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