Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles

Abstract When existing, cumulants can provide valuable information about a given distribution and can in principle be used to either fully reconstruct or approximate the parent distribution function. A previously reported cumulant expansion approach for Franck–Condon profiles [Faraday Discuss., 150,...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Joonsuk Huh, Robert Berger
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/db9a25141ff64723b7ed23f0ab227e88
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:db9a25141ff64723b7ed23f0ab227e88
record_format	dspace
spelling	oai:doaj.org-article:db9a25141ff64723b7ed23f0ab227e882021-12-02T15:06:16ZCumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles10.1038/s41598-017-17506-82045-2322https://doaj.org/article/db9a25141ff64723b7ed23f0ab227e882017-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-17506-8https://doaj.org/toc/2045-2322Abstract When existing, cumulants can provide valuable information about a given distribution and can in principle be used to either fully reconstruct or approximate the parent distribution function. A previously reported cumulant expansion approach for Franck–Condon profiles [Faraday Discuss., 150, 363 (2011)] is extended to describe also the profiles of vibronic transitions that are weakly allowed or forbidden in the Franck–Condon approximation (non-Condon profiles). In the harmonic approximation the cumulants of the vibronic profile can be evaluated analytically and numerically with a coherent state-based generating function that accounts for the Duschinsky effect. As illustration, the one-photon 1 1Ag → 1 1B2u UV absorption profile of benzene in the electric dipole and (linear) Herzberg–Teller approximation is presented herein for zero Kelvin and finite temperatures.Joonsuk HuhRobert BergerNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Joonsuk Huh Robert Berger Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles
description	Abstract When existing, cumulants can provide valuable information about a given distribution and can in principle be used to either fully reconstruct or approximate the parent distribution function. A previously reported cumulant expansion approach for Franck–Condon profiles [Faraday Discuss., 150, 363 (2011)] is extended to describe also the profiles of vibronic transitions that are weakly allowed or forbidden in the Franck–Condon approximation (non-Condon profiles). In the harmonic approximation the cumulants of the vibronic profile can be evaluated analytically and numerically with a coherent state-based generating function that accounts for the Duschinsky effect. As illustration, the one-photon 1 1Ag → 1 1B2u UV absorption profile of benzene in the electric dipole and (linear) Herzberg–Teller approximation is presented herein for zero Kelvin and finite temperatures.
format	article
author	Joonsuk Huh Robert Berger
author_facet	Joonsuk Huh Robert Berger
author_sort	Joonsuk Huh
title	Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles
title_short	Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles
title_full	Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles
title_fullStr	Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles
title_full_unstemmed	Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles
title_sort	cumulant expansion for fast estimate of non-condon effects in vibronic transition profiles
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/db9a25141ff64723b7ed23f0ab227e88
work_keys_str_mv	AT joonsukhuh cumulantexpansionforfastestimateofnoncondoneffectsinvibronictransitionprofiles AT robertberger cumulantexpansionforfastestimateofnoncondoneffectsinvibronictransitionprofiles
_version_	1718388546590474240

Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles

Ejemplares similares