Effective core potential ab initio calculations on main group heptoxides and large silicate systems

Detalhes bibliográficos
Autor(a) principal: Ribeiro-Claro, P. J. A.
Data de Publicação: 2000
Outros Autores: Amado, A. M.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5242
https://doi.org/10.1016/S0166-1280(99)00400-5
Resumo: The ab initio molecular structures for several main group heptoxides (X2O7n-, n=0,2,4) are calculated using effective core potentials at the HF and DFT (B3LYP) levels. Particular attention is given to the X-O-X bond angle, as this structural parameter is a key feature for the study of both heptoxides and larger derivatives, such as polysilicate systems. The extent of the p-d interactions, which was found to be the main factor governing the magnitude of the X-O-X angle in transition metal heptoxides, does not play a significant role in the main group analogues.
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spelling Effective core potential ab initio calculations on main group heptoxides and large silicate systemsHeptoxidesSilicateZeolitesMolecular structuresEffective core potentialsB3LYP methodThe ab initio molecular structures for several main group heptoxides (X2O7n-, n=0,2,4) are calculated using effective core potentials at the HF and DFT (B3LYP) levels. Particular attention is given to the X-O-X bond angle, as this structural parameter is a key feature for the study of both heptoxides and larger derivatives, such as polysilicate systems. The extent of the p-d interactions, which was found to be the main factor governing the magnitude of the X-O-X angle in transition metal heptoxides, does not play a significant role in the main group analogues.http://www.sciencedirect.com/science/article/B6TGT-40V4F3D-3/1/f26d56c6395122fcba007ed20f5586832000info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5242http://hdl.handle.net/10316/5242https://doi.org/10.1016/S0166-1280(99)00400-5engJournal of Molecular Structure: THEOCHEM. 528:1-3 (2000) 19-28Ribeiro-Claro, P. J. A.Amado, A. M.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:RCAAP2021-10-18T11:25:19Zoai:estudogeral.uc.pt:10316/5242Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:22.916408Repositório 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 Effective core potential ab initio calculations on main group heptoxides and large silicate systems
title Effective core potential ab initio calculations on main group heptoxides and large silicate systems
spellingShingle Effective core potential ab initio calculations on main group heptoxides and large silicate systems
Ribeiro-Claro, P. J. A.
Heptoxides
Silicate
Zeolites
Molecular structures
Effective core potentials
B3LYP method
title_short Effective core potential ab initio calculations on main group heptoxides and large silicate systems
title_full Effective core potential ab initio calculations on main group heptoxides and large silicate systems
title_fullStr Effective core potential ab initio calculations on main group heptoxides and large silicate systems
title_full_unstemmed Effective core potential ab initio calculations on main group heptoxides and large silicate systems
title_sort Effective core potential ab initio calculations on main group heptoxides and large silicate systems
author Ribeiro-Claro, P. J. A.
author_facet Ribeiro-Claro, P. J. A.
Amado, A. M.
author_role author
author2 Amado, A. M.
author2_role author
dc.contributor.author.fl_str_mv Ribeiro-Claro, P. J. A.
Amado, A. M.
dc.subject.por.fl_str_mv Heptoxides
Silicate
Zeolites
Molecular structures
Effective core potentials
B3LYP method
topic Heptoxides
Silicate
Zeolites
Molecular structures
Effective core potentials
B3LYP method
description The ab initio molecular structures for several main group heptoxides (X2O7n-, n=0,2,4) are calculated using effective core potentials at the HF and DFT (B3LYP) levels. Particular attention is given to the X-O-X bond angle, as this structural parameter is a key feature for the study of both heptoxides and larger derivatives, such as polysilicate systems. The extent of the p-d interactions, which was found to be the main factor governing the magnitude of the X-O-X angle in transition metal heptoxides, does not play a significant role in the main group analogues.
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
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/5242
http://hdl.handle.net/10316/5242
https://doi.org/10.1016/S0166-1280(99)00400-5
url http://hdl.handle.net/10316/5242
https://doi.org/10.1016/S0166-1280(99)00400-5
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Journal of Molecular Structure: THEOCHEM. 528:1-3 (2000) 19-28
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
instname_str 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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