Quantum Monte Carlo study of vibrational states of silanone
| Main Author: | |
|---|---|
| Publication Date: | 2000 |
| Other Authors: | , |
| Format: | Article |
| Language: | eng |
| Source: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
| Download full: | http://hdl.handle.net/10316/5247 https://doi.org/10.1016/S0009-2614(00)00334-1 |
Summary: | 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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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:RCAAP2020-11-06T16:59:28Zoai:estudogeral.uc.pt:10316/5247Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:23.050953Repositório 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 |
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 |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/article |
| format |
article |
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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 |
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info:eu-repo/semantics/openAccess |
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openAccess |
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aplication/PDF |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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