Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics

Detalhes bibliográficos
Autor(a) principal: Varandas, A. J. C.
Data de Publicação: 2007
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5046
https://doi.org/10.1016/j.cplett.2007.03.090
Resumo: By expressing an unknown state in terms of a complete set, a simple scheme for approximate quantization of the continuous vibrational-rotational energy distributions that are obtained from quasi-classical trajectory calculations is suggested. The problem of zero-point energy leakage is also revisited, and the new method tested on the prototype O + OH and H + D2 reactions.
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spelling Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamicsBy expressing an unknown state in terms of a complete set, a simple scheme for approximate quantization of the continuous vibrational-rotational energy distributions that are obtained from quasi-classical trajectory calculations is suggested. The problem of zero-point energy leakage is also revisited, and the new method tested on the prototype O + OH and H + D2 reactions.http://www.sciencedirect.com/science/article/B6TFN-4NCJCX1-3/1/cba1ca88eec1685b1502de957a8cc1752007info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5046http://hdl.handle.net/10316/5046https://doi.org/10.1016/j.cplett.2007.03.090engChemical Physics Letters. 439:4-6 (2007) 386-392Varandas, A. J. C.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2020-11-06T16:48:56Zoai:estudogeral.uc.pt:10316/5046Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:13.225820Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
title Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
spellingShingle Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
Varandas, A. J. C.
title_short Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
title_full Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
title_fullStr Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
title_full_unstemmed Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
title_sort Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
author Varandas, A. J. C.
author_facet Varandas, A. J. C.
author_role author
dc.contributor.author.fl_str_mv Varandas, A. J. C.
description By expressing an unknown state in terms of a complete set, a simple scheme for approximate quantization of the continuous vibrational-rotational energy distributions that are obtained from quasi-classical trajectory calculations is suggested. The problem of zero-point energy leakage is also revisited, and the new method tested on the prototype O + OH and H + D2 reactions.
publishDate 2007
dc.date.none.fl_str_mv 2007
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dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/5046
http://hdl.handle.net/10316/5046
https://doi.org/10.1016/j.cplett.2007.03.090
url http://hdl.handle.net/10316/5046
https://doi.org/10.1016/j.cplett.2007.03.090
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Chemical Physics Letters. 439:4-6 (2007) 386-392
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eu_rights_str_mv openAccess
dc.format.none.fl_str_mv aplication/PDF
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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