Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5254
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dc.contributor.authorVarandas, A. J. C.-
dc.contributor.authorYu, H. G.-
dc.date.accessioned2008-09-01T15:06:35Z-
dc.date.available2008-09-01T15:06:35Z-
dc.date.issued1999en_US
dc.identifier.citationJournal of Molecular Structure: THEOCHEM. 493:1-3 (1999) 81-88en_US
dc.identifier.urihttp://hdl.handle.net/10316/5254-
dc.description.abstractThe transition state resonances of the title reactions have been studied on the accurate double many-body expansion (DMBE) potential energy surface for H3 using two-dimensional (2D) and three-dimensional (3D) time-dependent wave packet propagation methods. It is shown that the resonance energies are strongly associated with the vibrational threshold states of the molecular fragment obtained upon dissociation, both in the 2D and 3D calculations. However, although the two systems have the same threshold states, the resonance widths for the 2D D+HD collisions are found to be considerably narrower than for the 3D ones, while no such phenomenon is observed for H+DH. As a result, we have concluded that there is an apparent dimensional effect on the resonance widths of the heavy-light-heavy (HLH) reaction.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TGT-3Y6H16X-B/1/4253a179e22a333236b87dd9066f7e70en_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subjectTransition state resonancesen_US
dc.subjectReactive collisionsen_US
dc.subjectIsotope effectsen_US
dc.subjectTime-dependent quantum dynamicsen_US
dc.titleDimensionality effects on transition state resonances for H+DH and D+HD reactive collisionsen_US
dc.typearticleen_US
dc.identifier.doi10.1016/S0166-1280(99)00228-6-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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