Quantum Monte Carlo study of vibrational states of silanone

Detalhes bibliográficos
Autor(a) principal: Acioli, Paulo H.
Data de Publicação: 2000
Outros Autores: Costa, L. S., Prudente, Frederico V.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5247
https://doi.org/10.1016/S0009-2614(00)00334-1
Resumo: We report correlation function quantum Monte Carlo (CFQMC) calculations of the vibrational levels on the silanone potential energy surface developed by Koput and co-workers. We computed the vibrational modes up to 3500 cm-1 and up to the fifth excited vibrational mode. Our results are in agreement with those reported by Koput et al. These results are important to future theoretical and experimental investigation of the H2SiO molecule, as spectroscopic data in this system are scarce.
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spelling Quantum Monte Carlo study of vibrational states of silanoneWe report correlation function quantum Monte Carlo (CFQMC) calculations of the vibrational levels on the silanone potential energy surface developed by Koput and co-workers. We computed the vibrational modes up to 3500 cm-1 and up to the fifth excited vibrational mode. Our results are in agreement with those reported by Koput et al. These results are important to future theoretical and experimental investigation of the H2SiO molecule, as spectroscopic data in this system are scarce.http://www.sciencedirect.com/science/article/B6TFN-402K975-P/1/ee84791dcfb0d97d2dcea49cfd9c797c2000info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5247http://hdl.handle.net/10316/5247https://doi.org/10.1016/S0009-2614(00)00334-1engChemical Physics Letters. 321:1-2 (2000) 121-125Acioli, Paulo H.Costa, L. S.Prudente, Frederico V.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:RCAAP2020-11-06T16:59:28ZPortal AgregadorONG
dc.title.none.fl_str_mv Quantum Monte Carlo study of vibrational states of silanone
title Quantum Monte Carlo study of vibrational states of silanone
spellingShingle Quantum Monte Carlo study of vibrational states of silanone
Acioli, Paulo H.
title_short Quantum Monte Carlo study of vibrational states of silanone
title_full Quantum Monte Carlo study of vibrational states of silanone
title_fullStr Quantum Monte Carlo study of vibrational states of silanone
title_full_unstemmed Quantum Monte Carlo study of vibrational states of silanone
title_sort Quantum Monte Carlo study of vibrational states of silanone
author Acioli, Paulo H.
author_facet Acioli, Paulo H.
Costa, L. S.
Prudente, Frederico V.
author_role author
author2 Costa, L. S.
Prudente, Frederico V.
author2_role author
author
dc.contributor.author.fl_str_mv Acioli, Paulo H.
Costa, L. S.
Prudente, Frederico V.
description We report correlation function quantum Monte Carlo (CFQMC) calculations of the vibrational levels on the silanone potential energy surface developed by Koput and co-workers. We computed the vibrational modes up to 3500 cm-1 and up to the fifth excited vibrational mode. Our results are in agreement with those reported by Koput et al. These results are important to future theoretical and experimental investigation of the H2SiO molecule, as spectroscopic data in this system are scarce.
publishDate 2000
dc.date.none.fl_str_mv 2000
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/5247
http://hdl.handle.net/10316/5247
https://doi.org/10.1016/S0009-2614(00)00334-1
url http://hdl.handle.net/10316/5247
https://doi.org/10.1016/S0009-2614(00)00334-1
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Chemical Physics Letters. 321:1-2 (2000) 121-125
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
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collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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