Accurate MRCI study of ground-state N2H2 potential energy surface

Bibliographic Details
Main Author: Biczysko, M.
Publication Date: 2006
Other Authors: Poveda, L. A., Varandas, A. J. C.
Format: Article
Language: eng
Source: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Download full: http://hdl.handle.net/10316/5081
https://doi.org/10.1016/j.cplett.2006.04.073
Summary: Extensive ab initio calculations have been performed to determine the energy, geometry and vibrational frequencies of all stationary points of the N2H2 ground-state potential energy surface. The geometries of trans-, cis- and iso-minima as well as transition states are reported at the MCSCF/aug-cc-pVQZ level, while the relative energetics is established by single point MRCI/aug-cc-pVQZ calculations including the Davidson size-consistency correction. The data is useful for modeling a single-sheeted global potential energy surface for the title system.
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spelling Accurate MRCI study of ground-state N2H2 potential energy surfaceExtensive ab initio calculations have been performed to determine the energy, geometry and vibrational frequencies of all stationary points of the N2H2 ground-state potential energy surface. The geometries of trans-, cis- and iso-minima as well as transition states are reported at the MCSCF/aug-cc-pVQZ level, while the relative energetics is established by single point MRCI/aug-cc-pVQZ calculations including the Davidson size-consistency correction. The data is useful for modeling a single-sheeted global potential energy surface for the title system.http://www.sciencedirect.com/science/article/B6TFN-4JTXCT7-1/1/91c32dd8f7979a6b5c31035775b41dae2006info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5081http://hdl.handle.net/10316/5081https://doi.org/10.1016/j.cplett.2006.04.073engChemical Physics Letters. 424:1-3 (2006) 46-53Biczysko, M.Poveda, L. A.Varandas, A. J. C.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:RCAAP2020-11-06T16:48:56Zoai:estudogeral.uc.pt:10316/5081Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:13.981965Repositório 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 Accurate MRCI study of ground-state N2H2 potential energy surface
title Accurate MRCI study of ground-state N2H2 potential energy surface
spellingShingle Accurate MRCI study of ground-state N2H2 potential energy surface
Biczysko, M.
title_short Accurate MRCI study of ground-state N2H2 potential energy surface
title_full Accurate MRCI study of ground-state N2H2 potential energy surface
title_fullStr Accurate MRCI study of ground-state N2H2 potential energy surface
title_full_unstemmed Accurate MRCI study of ground-state N2H2 potential energy surface
title_sort Accurate MRCI study of ground-state N2H2 potential energy surface
author Biczysko, M.
author_facet Biczysko, M.
Poveda, L. A.
Varandas, A. J. C.
author_role author
author2 Poveda, L. A.
Varandas, A. J. C.
author2_role author
author
dc.contributor.author.fl_str_mv Biczysko, M.
Poveda, L. A.
Varandas, A. J. C.
description Extensive ab initio calculations have been performed to determine the energy, geometry and vibrational frequencies of all stationary points of the N2H2 ground-state potential energy surface. The geometries of trans-, cis- and iso-minima as well as transition states are reported at the MCSCF/aug-cc-pVQZ level, while the relative energetics is established by single point MRCI/aug-cc-pVQZ calculations including the Davidson size-consistency correction. The data is useful for modeling a single-sheeted global potential energy surface for the title system.
publishDate 2006
dc.date.none.fl_str_mv 2006
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dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/5081
http://hdl.handle.net/10316/5081
https://doi.org/10.1016/j.cplett.2006.04.073
url http://hdl.handle.net/10316/5081
https://doi.org/10.1016/j.cplett.2006.04.073
dc.language.iso.fl_str_mv eng
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dc.relation.none.fl_str_mv Chemical Physics Letters. 424:1-3 (2006) 46-53
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