Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state

The predissociation of the N2+ molecular ion in the C 2Σu+ electronic state through the nonadiabatic coupling with the B 2Σu+ electronic state is studied by solving the Schrödinger equation. The predissociation rates are calculated using Fermi's golden rule and compared with experimental result...

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Fecha de publicación:
2016
Institución:
Universidad de Medellín
Repositorio:
Repositorio UDEM
Idioma:
eng
OAI Identifier:
oai:repository.udem.edu.co:11407/3122
Acceso en línea:
http://hdl.handle.net/11407/3122
Palabra clave:
Electronic states
Fourier analysis
Gold
Probability density function
Dinger equation
Fermi's Golden Rule
Frequency dependencies
Non-adiabatic coupling
Nuclear dynamics
Pre-dissociation
Probability densities
Strong correlation
Dynamics
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http://purl.org/coar/access_right/c_16ec
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oai_identifier_str oai:repository.udem.edu.co:11407/3122
network_acronym_str REPOUDEM2
network_name_str Repositorio UDEM
repository_id_str
spelling 2017-05-12T16:05:48Z2017-05-12T16:05:48Z201610502947http://hdl.handle.net/11407/312210.1103/PhysRevA.94.053423The predissociation of the N2+ molecular ion in the C 2Σu+ electronic state through the nonadiabatic coupling with the B 2Σu+ electronic state is studied by solving the Schrödinger equation. The predissociation rates are calculated using Fermi's golden rule and compared with experimental results. We characterize the dynamics by calculating the nuclear probability density ρ(R,t), the nuclear flux density j(R,t), and the two-electron flux density j(r1,r2,t). It is found that at the early dynamics, t≤100 fs, Fermi's golden rule breaks down, while a strong correlation between the electronic and nuclear dynamics is observed. Fourier analyses of the probability and flux densities are also presented and yield insight in their frequency dependency. © 2016 American Physical Society.engAmerican Physical Societyhttps://journals.aps.org/pra/abstract/10.1103/PhysRevA.94.053423Physical Review A - Atomic, Molecular, and Optical PhysicsScopusTime-dependent description of the predissociation of N2+ in the C 2 Σu+ stateArticleinfo:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1info:eu-repo/semantics/restrictedAccesshttp://purl.org/coar/access_right/c_16ecPaulus, B., Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, Berlin, GermanyPérez-Torres, J.F., Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, Berlin, Germany, Departamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, ColombiaStemmle, C., Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, Berlin, GermanyPaulus B.Pérez-Torres J.F.Stemmle C.Electronic statesFourier analysisGoldProbability density functionDinger equationFermi's Golden RuleFrequency dependenciesNon-adiabatic couplingNuclear dynamicsPre-dissociationProbability densitiesStrong correlationDynamics11407/3122oai:repository.udem.edu.co:11407/31222020-05-27 15:55:11.163Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co
dc.title.spa.fl_str_mv Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state
title Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state
spellingShingle Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state
Electronic states
Fourier analysis
Gold
Probability density function
Dinger equation
Fermi's Golden Rule
Frequency dependencies
Non-adiabatic coupling
Nuclear dynamics
Pre-dissociation
Probability densities
Strong correlation
Dynamics
title_short Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state
title_full Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state
title_fullStr Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state
title_full_unstemmed Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state
title_sort Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state
dc.contributor.affiliation.spa.fl_str_mv Paulus, B., Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, Berlin, Germany
Pérez-Torres, J.F., Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, Berlin, Germany, Departamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, Colombia
Stemmle, C., Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, Berlin, Germany
dc.subject.keyword.eng.fl_str_mv Electronic states
Fourier analysis
Gold
Probability density function
Dinger equation
Fermi's Golden Rule
Frequency dependencies
Non-adiabatic coupling
Nuclear dynamics
Pre-dissociation
Probability densities
Strong correlation
Dynamics
topic Electronic states
Fourier analysis
Gold
Probability density function
Dinger equation
Fermi's Golden Rule
Frequency dependencies
Non-adiabatic coupling
Nuclear dynamics
Pre-dissociation
Probability densities
Strong correlation
Dynamics
description The predissociation of the N2+ molecular ion in the C 2Σu+ electronic state through the nonadiabatic coupling with the B 2Σu+ electronic state is studied by solving the Schrödinger equation. The predissociation rates are calculated using Fermi's golden rule and compared with experimental results. We characterize the dynamics by calculating the nuclear probability density ρ(R,t), the nuclear flux density j(R,t), and the two-electron flux density j(r1,r2,t). It is found that at the early dynamics, t≤100 fs, Fermi's golden rule breaks down, while a strong correlation between the electronic and nuclear dynamics is observed. Fourier analyses of the probability and flux densities are also presented and yield insight in their frequency dependency. © 2016 American Physical Society.
publishDate 2016
dc.date.created.none.fl_str_mv 2016
dc.date.accessioned.none.fl_str_mv 2017-05-12T16:05:48Z
dc.date.available.none.fl_str_mv 2017-05-12T16:05:48Z
dc.type.eng.fl_str_mv Article
dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_6501
http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.driver.none.fl_str_mv info:eu-repo/semantics/article
dc.identifier.issn.none.fl_str_mv 10502947
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/11407/3122
dc.identifier.doi.none.fl_str_mv 10.1103/PhysRevA.94.053423
identifier_str_mv 10502947
10.1103/PhysRevA.94.053423
url http://hdl.handle.net/11407/3122
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.isversionof.spa.fl_str_mv https://journals.aps.org/pra/abstract/10.1103/PhysRevA.94.053423
dc.relation.ispartofes.spa.fl_str_mv Physical Review A - Atomic, Molecular, and Optical Physics
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_16ec
dc.rights.accessrights.none.fl_str_mv info:eu-repo/semantics/restrictedAccess
eu_rights_str_mv restrictedAccess
rights_invalid_str_mv http://purl.org/coar/access_right/c_16ec
dc.publisher.spa.fl_str_mv American Physical Society
dc.source.spa.fl_str_mv Scopus
institution Universidad de Medellín
repository.name.fl_str_mv Repositorio Institucional Universidad de Medellin
repository.mail.fl_str_mv repositorio@udem.edu.co
_version_ 1808481159394361344

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