Validating potential energy surfaces for classical trajectory calculations

dc.contributor.authorPritchard, Huw O.
dc.date.accessioned2015-08-05T16:26:41Z
dc.date.available2015-08-05T16:26:41Z
dc.date.issued2015
dc.description.abstractTwo possible methods for probing flaws in empirical potential energy surfaces are examined, using a simple unimolecular isomerisation as an example. One is a heuristic estimate of the degree of chaos in a vibrating molecule; the other is the energy distribution profiles at the instant of reaction. It is found that deliberate increases in the degree of computational chaos do not alter the ensemble average of intrinsic vibrational advances chaos in these trajectories.en_US
dc.identifier.citationRSC Adv., 2015, 5, 62805–62812en_US
dc.identifier.uriDOI: 10.1039/c5ra06732d
dc.identifier.urihttp://hdl.handle.net/10315/29743
dc.language.isoen_USen_US
dc.publisherRoyal Society of Chemistryen_US
dc.rightsAttribution 2.5 Canadaen_US
dc.rights.articlepubs.rsc.org/en/content/articlelanding/2015/ra/c5ra06732den_US
dc.rights.journalwww.rsc.org/advancesen_US
dc.rights.urihttp://creativecommons.org/licenses/by/2.5/ca/*
dc.titleValidating potential energy surfaces for classical trajectory calculationsen_US
dc.typeArticleen_US

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