Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10715
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Mil'nikov, Gennady V. | - |
dc.contributor.author | Varandas, António J. C. | - |
dc.date.accessioned | 2009-07-17T08:05:06Z | - |
dc.date.available | 2009-07-17T08:05:06Z | - |
dc.date.issued | 1999 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics. 1 (1999) 1071-1079 | en_US |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10715 | - |
dc.description.abstract | Classical 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.sponsorship | Fundação para a Ciência e Tecnologia, programas PRAXIS XXI e FEDER. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Royal Society of Chemistry | en_US |
dc.rights | openAccess | eng |
dc.title | Classical 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 threshold | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1039/a808551j | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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File | Description | Size | Format | |
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Classical canonical transformation theory as a tool to describe.pdf | 196.96 kB | Adobe PDF | View/Open |
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