Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-

16 pages, 14 figures, 1 table.-- PACS nrs.: 82.20.Kh; 82.30.Cf; 33.80.Eh; 82.20.Db; 82.20.Hf.

Detalles Bibliográficos
Autores: Gómez Carrasco, Susana, Aguado, Alfredo, Paniagua, Miguel, Roncero, Octavio
Tipo de recurso: artículo
Fecha de publicación:2006
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/14361
Acceso en línea:http://hdl.handle.net/10261/14361
Access Level:acceso abierto
Palabra clave:Oxygen compounds
Fluorine
Electron detachment
Potential energy surfaces
Atom-molecule reactions
Reaction kinetics
Ab initio calculations
Eigenvalues and eigenfunctions
Triplet state
Molecule-photon collisions
[PACS] Potential energy surfaces for chemical reactions
[PACS] Atom and radical chemical reactions
chain reactions, molecule-molecule reactions
[PACS] Autoionization, photoionization, and photodetachment of molecules
[PACS] Transition state theory and statistical theories of rate constants (chemical kinetics)
[PACS] Product distribution in chemical kinetics
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spelling Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-Gómez Carrasco, SusanaAguado, AlfredoPaniagua, MiguelRoncero, OctavioOxygen compoundsFluorineElectron detachmentPotential energy surfacesAtom-molecule reactionsReaction kineticsAb initio calculationsEigenvalues and eigenfunctionsTriplet stateMolecule-photon collisions[PACS] Potential energy surfaces for chemical reactions[PACS] Atom and radical chemical reactionschain reactions, molecule-molecule reactions[PACS] Autoionization, photoionization, and photodetachment of molecules[PACS] Transition state theory and statistical theories of rate constants (chemical kinetics)[PACS] Product distribution in chemical kinetics16 pages, 14 figures, 1 table.-- PACS nrs.: 82.20.Kh; 82.30.Cf; 33.80.Eh; 82.20.Db; 82.20.Hf.An energy-based method is proposed for the diabatization of the OH(2Π)+F(2P) --> O(3P)+HF(1Σ+) reaction. It is demonstrated that the diabatic representation obtained is regularized, i.e., the residual derivative couplings do not present singularities at the conical intersections appearing along the reaction path. This method only requires the knowledge of the 1,2 3A'' and 1 3A' eigenvalues and does not require any adjustable parameter. Thus, many convergence problems arising in other derivative-based diabatization methods are avoided, and the description of the configuration space along the reaction path is enormously simplified. Three-dimensional coupled diabatic energy surfaces are obtained by an interpolation procedure using ≈ 4000 accurate ab initio points. The angular resolved photodetachment cross sections are obtained in the diabatic and adiabatic representations using a wave packet method. An excellent agreement is obtained with recent experimental data [D. M. Neumark, Phys. Chem. Chem. Phys. 7, 433 (2005)] for high electron kinetic energies where only the triplet electronic states contribute.This work has been supported by DGICYT (Ministerio de Educación y Ciencia, Spain) under Grant Nos. CTQ2004-02415/BQU and CTQ2004-06615/BQU.Peer reviewedAmerican Institute of Physics200920092006info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_65011553773 bytesapplication/pdfhttp://hdl.handle.net/10261/14361reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1063/1.2363988info:eu-repo/semantics/openAccessoai:digital.csic.es:10261/143612026-05-22T06:33:51Z
dc.title.none.fl_str_mv Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-
title Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-
spellingShingle Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-
Gómez Carrasco, Susana
Oxygen compounds
Fluorine
Electron detachment
Potential energy surfaces
Atom-molecule reactions
Reaction kinetics
Ab initio calculations
Eigenvalues and eigenfunctions
Triplet state
Molecule-photon collisions
[PACS] Potential energy surfaces for chemical reactions
[PACS] Atom and radical chemical reactions
chain reactions, molecule-molecule reactions
[PACS] Autoionization, photoionization, and photodetachment of molecules
[PACS] Transition state theory and statistical theories of rate constants (chemical kinetics)
[PACS] Product distribution in chemical kinetics
title_short Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-
title_full Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-
title_fullStr Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-
title_full_unstemmed Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-
title_sort Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-
dc.creator.none.fl_str_mv Gómez Carrasco, Susana
Aguado, Alfredo
Paniagua, Miguel
Roncero, Octavio
author Gómez Carrasco, Susana
author_facet Gómez Carrasco, Susana
Aguado, Alfredo
Paniagua, Miguel
Roncero, Octavio
author_role author
author2 Aguado, Alfredo
Paniagua, Miguel
Roncero, Octavio
author2_role author
author
author
dc.subject.none.fl_str_mv Oxygen compounds
Fluorine
Electron detachment
Potential energy surfaces
Atom-molecule reactions
Reaction kinetics
Ab initio calculations
Eigenvalues and eigenfunctions
Triplet state
Molecule-photon collisions
[PACS] Potential energy surfaces for chemical reactions
[PACS] Atom and radical chemical reactions
chain reactions, molecule-molecule reactions
[PACS] Autoionization, photoionization, and photodetachment of molecules
[PACS] Transition state theory and statistical theories of rate constants (chemical kinetics)
[PACS] Product distribution in chemical kinetics
topic Oxygen compounds
Fluorine
Electron detachment
Potential energy surfaces
Atom-molecule reactions
Reaction kinetics
Ab initio calculations
Eigenvalues and eigenfunctions
Triplet state
Molecule-photon collisions
[PACS] Potential energy surfaces for chemical reactions
[PACS] Atom and radical chemical reactions
chain reactions, molecule-molecule reactions
[PACS] Autoionization, photoionization, and photodetachment of molecules
[PACS] Transition state theory and statistical theories of rate constants (chemical kinetics)
[PACS] Product distribution in chemical kinetics
description 16 pages, 14 figures, 1 table.-- PACS nrs.: 82.20.Kh; 82.30.Cf; 33.80.Eh; 82.20.Db; 82.20.Hf.
publishDate 2006
dc.date.none.fl_str_mv 2006
2009
2009
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/14361
url http://hdl.handle.net/10261/14361
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1063/1.2363988
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 1553773 bytes
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 reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,81155

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