Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation
Autor(a) principal: | |
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Data de Publicação: | 1998 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/5281 https://doi.org/10.1016/S0009-2614(98)00755-6 |
Resumo: | We have carried out a test dynamics study of the prototype exchange reaction by running quasi-classical trajectories [`]on-the-fly' using ab initio correlated energies which have been previously corrected semiempirically by the double many-body expansion plus scaling of the external correlation method to account for size-limitations of the one-electron basis set and configuration interaction expansion. The method is general and gives results in agreement with conventional trajectory calculations carried out on the accurate double many-body expansion potential energy surface for . |
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Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlationWe have carried out a test dynamics study of the prototype exchange reaction by running quasi-classical trajectories [`]on-the-fly' using ab initio correlated energies which have been previously corrected semiempirically by the double many-body expansion plus scaling of the external correlation method to account for size-limitations of the one-electron basis set and configuration interaction expansion. The method is general and gives results in agreement with conventional trajectory calculations carried out on the accurate double many-body expansion potential energy surface for .http://www.sciencedirect.com/science/article/B6TFN-3TMXFBP-36/1/45bacabb60b7ebd99f52248f9162ef0d1998info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5281http://hdl.handle.net/10316/5281https://doi.org/10.1016/S0009-2614(98)00755-6engChemical Physics Letters. 293:3-4 (1998) 261-269Varandas, A. J. C.Abreu, P. E.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:RCAAP2020-11-06T16:59:28Zoai:estudogeral.uc.pt:10316/5281Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:24.123054Repositório 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 |
Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation |
title |
Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation |
spellingShingle |
Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation Varandas, A. J. C. |
title_short |
Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation |
title_full |
Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation |
title_fullStr |
Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation |
title_full_unstemmed |
Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation |
title_sort |
Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation |
author |
Varandas, A. J. C. |
author_facet |
Varandas, A. J. C. Abreu, P. E. |
author_role |
author |
author2 |
Abreu, P. E. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Varandas, A. J. C. Abreu, P. E. |
description |
We have carried out a test dynamics study of the prototype exchange reaction by running quasi-classical trajectories [`]on-the-fly' using ab initio correlated energies which have been previously corrected semiempirically by the double many-body expansion plus scaling of the external correlation method to account for size-limitations of the one-electron basis set and configuration interaction expansion. The method is general and gives results in agreement with conventional trajectory calculations carried out on the accurate double many-body expansion potential energy surface for . |
publishDate |
1998 |
dc.date.none.fl_str_mv |
1998 |
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/10316/5281 http://hdl.handle.net/10316/5281 https://doi.org/10.1016/S0009-2614(98)00755-6 |
url |
http://hdl.handle.net/10316/5281 https://doi.org/10.1016/S0009-2614(98)00755-6 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Chemical Physics Letters. 293:3-4 (1998) 261-269 |
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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
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 |
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1799133905736957952 |