Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10715
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dc.contributor.authorMil'nikov, Gennady V.-
dc.contributor.authorVarandas, António J. C.-
dc.date.accessioned2009-07-17T08:05:06Z-
dc.date.available2009-07-17T08:05:06Z-
dc.date.issued1999-
dc.identifier.citationPhysical Chemistry Chemical Physics. 1 (1999) 1071-1079en_US
dc.identifier.issn1463-9076-
dc.identifier.urihttp://hdl.handle.net/10316/10715-
dc.description.abstractClassical canonical perturbation theory is applied in the vicinity of the saddle point for a chemical reaction. This is done by applying successive canonical transformations in the scope of the Gustavson–Birkhoff approach. It is shown that the calculated approximate classical integrals of motion can be used to describe classically forbidden tunnelling processes. They are also organically embedded into a hopping method to incorporate tunnelling effects into classical trajectory simulations of chemical reactions. The applicability of the proposed scheme is demonstrated for the collinear H+H2 exchange reaction using the double many-body expansion potential energy surface.en_US
dc.description.sponsorshipFundação para a Ciência e Tecnologia, programas PRAXIS XXI e FEDER.en_US
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.rightsopenAccesseng
dc.titleClassical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical thresholden_US
dc.typearticleen_US
dc.identifier.doi10.1039/a808551j-
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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