FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation

We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, ext...

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Detalles Bibliográficos
Autores: Cerezo Bastida, Javier, Santoro, Fabrizio
Tipo de recurso: artículo
Fecha de publicación:2022
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/705430
Acceso en línea:http://hdl.handle.net/10486/705430
https://dx.doi.org/10.1002/jcc.27027
Access Level:acceso abierto
Palabra clave:Circularly polarized luminescence
Curvilinear internal coordinates
Electronic circular dichroism
Linear and nonlinear
Magnetic circular dichroism
Nonradiative rates
One-photon absorption
Time-independent and time-dependent
Vibronic spectroscopy
Química
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spelling FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximationCerezo Bastida, JavierSantoro, FabrizioCircularly polarized luminescenceCurvilinear internal coordinatesElectronic circular dichroismLinear and nonlinearMagnetic circular dichroismNonradiative ratesOne-photon absorptionTime-independent and time-dependentVibronic spectroscopyQuímicaWe introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, extension to several electronic spectroscopies and implementation of time-dependent approaches. The use of curvilinear valence internal coordinates allows the adoption of quadratic model potential energy surfaces (PES) of the initial and final states expanded at arbitrary configurations. Moreover, the implementation of suitable projectors provides a robust framework for defining reduced-dimensionality models by sorting flexible coordinates out of the harmonic subset, so that they can then be treated at anharmonic level, or with mixed quantum classical approaches. A set of tools to facilitate input preparation and output analysis is also provided. We show the program at work in the simulation of different spectra (one and two-photon absorption, emission and resonance Raman) and internal conversion rate of a typical rigid molecule, anthracene. Then, we focus on absorption and emission spectra of a series of flexible polyphenyl molecules, highlighting the relevance of some of the newly implemented features. The code is freely available at http://www.iccom.cnr.it/en/fcclasses/Ministerio de Ciencia e Innovacion, Grant/Award Number: PID2019-110091GB-I00; Ministerio de Universidades, Plan de Recuperacion, Transformación y Resiliencia, Grant/Award Number: CA2/RSUE/2021-00890; Universidad Autonoma de MadridWileyDepartamento de QuímicaFacultad de Ciencias20222022-11-15research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/705430https://dx.doi.org/10.1002/jcc.27027reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/7054302026-06-23T12:46:27Z
dc.title.none.fl_str_mv FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation
title FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation
spellingShingle FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation
Cerezo Bastida, Javier
Circularly polarized luminescence
Curvilinear internal coordinates
Electronic circular dichroism
Linear and nonlinear
Magnetic circular dichroism
Nonradiative rates
One-photon absorption
Time-independent and time-dependent
Vibronic spectroscopy
Química
title_short FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation
title_full FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation
title_fullStr FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation
title_full_unstemmed FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation
title_sort FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation
dc.creator.none.fl_str_mv Cerezo Bastida, Javier
Santoro, Fabrizio
author Cerezo Bastida, Javier
author_facet Cerezo Bastida, Javier
Santoro, Fabrizio
author_role author
author2 Santoro, Fabrizio
author2_role author
dc.contributor.none.fl_str_mv Departamento de Química
Facultad de Ciencias
dc.subject.none.fl_str_mv Circularly polarized luminescence
Curvilinear internal coordinates
Electronic circular dichroism
Linear and nonlinear
Magnetic circular dichroism
Nonradiative rates
One-photon absorption
Time-independent and time-dependent
Vibronic spectroscopy
Química
topic Circularly polarized luminescence
Curvilinear internal coordinates
Electronic circular dichroism
Linear and nonlinear
Magnetic circular dichroism
Nonradiative rates
One-photon absorption
Time-independent and time-dependent
Vibronic spectroscopy
Química
description We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, extension to several electronic spectroscopies and implementation of time-dependent approaches. The use of curvilinear valence internal coordinates allows the adoption of quadratic model potential energy surfaces (PES) of the initial and final states expanded at arbitrary configurations. Moreover, the implementation of suitable projectors provides a robust framework for defining reduced-dimensionality models by sorting flexible coordinates out of the harmonic subset, so that they can then be treated at anharmonic level, or with mixed quantum classical approaches. A set of tools to facilitate input preparation and output analysis is also provided. We show the program at work in the simulation of different spectra (one and two-photon absorption, emission and resonance Raman) and internal conversion rate of a typical rigid molecule, anthracene. Then, we focus on absorption and emission spectra of a series of flexible polyphenyl molecules, highlighting the relevance of some of the newly implemented features. The code is freely available at http://www.iccom.cnr.it/en/fcclasses/
publishDate 2022
dc.date.none.fl_str_mv 2022
2022-11-15
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/705430
https://dx.doi.org/10.1002/jcc.27027
url http://hdl.handle.net/10486/705430
https://dx.doi.org/10.1002/jcc.27027
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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