Vibronic coupling in the ground and excited states of oligoacene cations

Roel S. Sánchez-Carrera; Veaceslav Coropceanu; Demetrio A. Da Silva Filho; Rainer Friedlein; Wojciech Osikowicz; Richard Murdey; Christian Suess; William R. Salaneck; Jean Luc Brédas

doi:10.1021/jp057462p

Vibronic coupling in the ground and excited states of oligoacene cations

Roel S. Sánchez-Carrera, Veaceslav Coropceanu^*, Demetrio A. Da Silva Filho, Rainer Friedlein, Wojciech Osikowicz, Richard Murdey, Christian Suess, William R. Salaneck, Jean Luc Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

143 Scopus citations

Abstract

The vibrational coupling in the ground and excited states of positively charged naphthalene, anthracene, tetracene, and pentacene molecules is studied on the basis of a joint experimental and theoretical study of ionization spectra using high-resolution gas-phase photoelectron spectroscopy and first-principles correlated quantum-mechanical calculations. Our theoretical and experimental results reveal that, while the main contribution to relaxation energy in the ground state of oligoacene systems comes from high-energy vibrations, the excited-state relaxation energies show a significant redistribution toward lower-frequency vibrations. A direct correlation is found between the nature of the vibronic interaction and the pattern of the electronic state structure.

Original language	English (US)
Pages (from-to)	18904-18911
Number of pages	8
Journal	Journal of Physical Chemistry B
Volume	110
Issue number	38
DOIs	https://doi.org/10.1021/jp057462p
State	Published - Sep 28 2006
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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title = "Vibronic coupling in the ground and excited states of oligoacene cations",

abstract = "The vibrational coupling in the ground and excited states of positively charged naphthalene, anthracene, tetracene, and pentacene molecules is studied on the basis of a joint experimental and theoretical study of ionization spectra using high-resolution gas-phase photoelectron spectroscopy and first-principles correlated quantum-mechanical calculations. Our theoretical and experimental results reveal that, while the main contribution to relaxation energy in the ground state of oligoacene systems comes from high-energy vibrations, the excited-state relaxation energies show a significant redistribution toward lower-frequency vibrations. A direct correlation is found between the nature of the vibronic interaction and the pattern of the electronic state structure.",

author = "S{\'a}nchez-Carrera, {Roel S.} and Veaceslav Coropceanu and {Da Silva Filho}, {Demetrio A.} and Rainer Friedlein and Wojciech Osikowicz and Richard Murdey and Christian Suess and Salaneck, {William R.} and Br{\'e}das, {Jean Luc}",

year = "2006",

month = sep,

day = "28",

doi = "10.1021/jp057462p",

language = "English (US)",

volume = "110",

pages = "18904--18911",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

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TY - JOUR

T1 - Vibronic coupling in the ground and excited states of oligoacene cations

AU - Sánchez-Carrera, Roel S.

AU - Coropceanu, Veaceslav

AU - Da Silva Filho, Demetrio A.

AU - Friedlein, Rainer

AU - Osikowicz, Wojciech

AU - Murdey, Richard

AU - Suess, Christian

AU - Salaneck, William R.

AU - Brédas, Jean Luc

PY - 2006/9/28

Y1 - 2006/9/28

N2 - The vibrational coupling in the ground and excited states of positively charged naphthalene, anthracene, tetracene, and pentacene molecules is studied on the basis of a joint experimental and theoretical study of ionization spectra using high-resolution gas-phase photoelectron spectroscopy and first-principles correlated quantum-mechanical calculations. Our theoretical and experimental results reveal that, while the main contribution to relaxation energy in the ground state of oligoacene systems comes from high-energy vibrations, the excited-state relaxation energies show a significant redistribution toward lower-frequency vibrations. A direct correlation is found between the nature of the vibronic interaction and the pattern of the electronic state structure.

AB - The vibrational coupling in the ground and excited states of positively charged naphthalene, anthracene, tetracene, and pentacene molecules is studied on the basis of a joint experimental and theoretical study of ionization spectra using high-resolution gas-phase photoelectron spectroscopy and first-principles correlated quantum-mechanical calculations. Our theoretical and experimental results reveal that, while the main contribution to relaxation energy in the ground state of oligoacene systems comes from high-energy vibrations, the excited-state relaxation energies show a significant redistribution toward lower-frequency vibrations. A direct correlation is found between the nature of the vibronic interaction and the pattern of the electronic state structure.

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U2 - 10.1021/jp057462p

DO - 10.1021/jp057462p

M3 - Article

C2 - 16986882

AN - SCOPUS:33749643152

SN - 1520-6106

VL - 110

SP - 18904

EP - 18911

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 38

ER -

Vibronic coupling in the ground and excited states of oligoacene cations

Abstract

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