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dc.contributor.authorYin, Shuhui
dc.contributor.authorGuo, Mingxing
dc.contributor.authorGao, Hong
dc.contributor.authorXu, Xuesong
dc.contributor.authorLi, Lei
dc.date.accessioned2017-05-03T14:57:33Z
dc.date.available2017-05-03T14:57:33Z
dc.date.issued2011
dc.date.modified2013-08-22T23:20:54Z
dc.identifier.issn18727999
dc.identifier.doi10.1016/j.comptc.2011.03.047
dc.identifier.urihttp://hdl.handle.net/10072/52714
dc.description.abstractTheoretical studies of the dynamics of the reaction F + DCl(v = 0, j = 0) ? DF + Cl are performed with quasi-classical trajectory (QCT) method on a recently computed 12A' ground-state surface reported by Deskevich et al. [33]. The calculated QCT reaction probabilities for total angular momentum J = 0 are in good agreement with earlier quantum wave packet results calculated by Sun et al. [35] over the collision energy range from 4 to 30 kcal/mol. The integral cross-sections as functions of collision energy are presented. The differential cross-sections are governed by the direct reaction dynamics that follow the minimum energy path at both low and high collision energies. The rotational angular momentum vectors j' of the product DF are not only aligned, but also oriented along the y-axis. The degrees of alignment and orientation of DF in reaction F + DCl(v = 0, j = 0) ? DF + Cl differ from that of HF in reaction F + HCl(v = 0, j = 0) ? HF + Cl. The differences in vector properties of DF in reaction F + DCl between that of HF in reaction F + HCl may be attributed to the difference in the mass factor in the two reactions.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.language.isoeng
dc.publisherElsevier
dc.publisher.placeNetherlands
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom19
dc.relation.ispartofpageto25
dc.relation.ispartofissue1
dc.relation.ispartofjournalComputational and Theoretical Chemistry
dc.relation.ispartofvolume967
dc.rights.retentionY
dc.subject.fieldofresearchTheoretical and Computational Chemistry not elsewhere classified
dc.subject.fieldofresearchPhysical Chemistry (incl. Structural)
dc.subject.fieldofresearchTheoretical and Computational Chemistry
dc.subject.fieldofresearchcode030799
dc.subject.fieldofresearchcode0306
dc.subject.fieldofresearchcode0307
dc.titleQuasi-classical trajectory study of the dynamics of the reaction F + DCl (v = 0, j = 0) → DF + Cl
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.date.issued2011
gro.hasfulltextNo Full Text
gro.griffith.authorGuo, Mingxing


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