Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction

The ground potential energy surface (PES) of the O(1D) + H2O system was studied with the CASPT2//CASSCF ab initio method. We analyzed the degree of validity of an earlier ab initio study by us that used the Møller-Plesset (MP) method. Both the present CASPT2//CASSCF calculations and the highest leve...

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Detalles Bibliográficos
Autores: Sayós Ortega, Ramón, Oliva, Carolina, González Pérez, Miguel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2001
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/164421
Acceso en línea:https://hdl.handle.net/2445/164421
Access Level:acceso abierto
Palabra clave:Química quàntica
Dissociació (Química)
Quantum chemistry
Dissociation
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spelling Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reactionSayós Ortega, RamónOliva, CarolinaGonzález Pérez, MiguelQuímica quànticaDissociació (Química)Quantum chemistryDissociationThe ground potential energy surface (PES) of the O(1D) + H2O system was studied with the CASPT2//CASSCF ab initio method. We analyzed the degree of validity of an earlier ab initio study by us that used the Møller-Plesset (MP) method. Both the present CASPT2//CASSCF calculations and the highest level MP calculations [PUMP4//UMP2] showed that the main reaction channel (OH + OH) has no energy barrier along the minimum energy path. This result is consistent with the absence of experimental activation energy. The CASPT2//CASSCF and PUMP4//UMP2 results, however, show important differences, mainly concerning the energy, due to the dominant open-shell singlet character of the ground PES. To make an accurate general description of this system, ab initio calculations using multireference methods like the one discussed here are required. Nevertheless, the earlier PUMP4//UMP2 calculations can be taken as a reasonable starting point for characterizing the ground PES of this system. Moreover, the pseudotriatomic (O(1D) + H-(OH)) analytical potential energy surface derived in the previous work to interpret the experimental resultsis a reasonable model for describing the O(1D) + H2O → 2OH reaction.American Institute of Physics2020202020012020info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion10 p.application/pdfhttps://hdl.handle.net/2445/164421Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1063/1.1408298Journal of Chemical Physics, 2001, vol. 115, num. 19, p. 8828-8837https://doi.org/10.1063/1.1408298(c) American Institute of Physics , 2001info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1644212026-05-29T05:05:01Z
dc.title.none.fl_str_mv Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction
title Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction
spellingShingle Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction
Sayós Ortega, Ramón
Química quàntica
Dissociació (Química)
Quantum chemistry
Dissociation
title_short Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction
title_full Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction
title_fullStr Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction
title_full_unstemmed Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction
title_sort Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction
dc.creator.none.fl_str_mv Sayós Ortega, Ramón
Oliva, Carolina
González Pérez, Miguel
author Sayós Ortega, Ramón
author_facet Sayós Ortega, Ramón
Oliva, Carolina
González Pérez, Miguel
author_role author
author2 Oliva, Carolina
González Pérez, Miguel
author2_role author
author
dc.subject.none.fl_str_mv Química quàntica
Dissociació (Química)
Quantum chemistry
Dissociation
topic Química quàntica
Dissociació (Química)
Quantum chemistry
Dissociation
description The ground potential energy surface (PES) of the O(1D) + H2O system was studied with the CASPT2//CASSCF ab initio method. We analyzed the degree of validity of an earlier ab initio study by us that used the Møller-Plesset (MP) method. Both the present CASPT2//CASSCF calculations and the highest level MP calculations [PUMP4//UMP2] showed that the main reaction channel (OH + OH) has no energy barrier along the minimum energy path. This result is consistent with the absence of experimental activation energy. The CASPT2//CASSCF and PUMP4//UMP2 results, however, show important differences, mainly concerning the energy, due to the dominant open-shell singlet character of the ground PES. To make an accurate general description of this system, ab initio calculations using multireference methods like the one discussed here are required. Nevertheless, the earlier PUMP4//UMP2 calculations can be taken as a reasonable starting point for characterizing the ground PES of this system. Moreover, the pseudotriatomic (O(1D) + H-(OH)) analytical potential energy surface derived in the previous work to interpret the experimental resultsis a reasonable model for describing the O(1D) + H2O → 2OH reaction.
publishDate 2001
dc.date.none.fl_str_mv 2001
2020
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/164421
url https://hdl.handle.net/2445/164421
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1063/1.1408298
Journal of Chemical Physics, 2001, vol. 115, num. 19, p. 8828-8837
https://doi.org/10.1063/1.1408298
dc.rights.none.fl_str_mv (c) American Institute of Physics , 2001
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Institute of Physics , 2001
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 10 p.
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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