Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
Autor(a) principal: | |
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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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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 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
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 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
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) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799133904730324992 |