1 1Bu - 2 1Ag conical intersection in trans-butadiene: Ultrafast dynamics and optical spectra

Robert P. Krawczyk; Karsten Malsch; Georg Hohlneicher; Ralph C. Gillen; Wolfgang Domcke

doi:10.1016/S0009-2614(00)00248-7

1 ¹B_u - 2 ¹A_g conical intersection in trans-butadiene: Ultrafast dynamics and optical spectra

Robert P. Krawczyk, Karsten Malsch, Georg Hohlneicher, Ralph C. Gillen, Wolfgang Domcke

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Abstract

The potential-energy functions of the 1 ¹B_u and 2 ¹A_g excited valence states of trans-butadiene have been characterised by the CASPT2 method. Based on these ab initio data, a vibronic-coupling model describing the conical intersection of the 1 ¹B_u and 2 ¹A_g states has been constructed. UV resonance-Raman and absorption spectra have been calculated, employing the time-dependent approach. The time-dependent wave-packet calculations reproduce the expected ultrafast (≈30 fs) radiationless decay of the optically bright 1 ¹B_u state into the dark 2 ¹A_g state.

Original language	English
Pages (from-to)	535-541
Number of pages	7
Journal	Chemical Physics Letters
Volume	320
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)00248-7
State	Published - 14 Apr 2000
Externally published	Yes

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10.1016/S0009-2614(00)00248-7

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title = "1 1Bu - 2 1Ag conical intersection in trans-butadiene: Ultrafast dynamics and optical spectra",

abstract = "The potential-energy functions of the 1 1Bu and 2 1Ag excited valence states of trans-butadiene have been characterised by the CASPT2 method. Based on these ab initio data, a vibronic-coupling model describing the conical intersection of the 1 1Bu and 2 1Ag states has been constructed. UV resonance-Raman and absorption spectra have been calculated, employing the time-dependent approach. The time-dependent wave-packet calculations reproduce the expected ultrafast (≈30 fs) radiationless decay of the optically bright 1 1Bu state into the dark 2 1Ag state.",

author = "Krawczyk, {Robert P.} and Karsten Malsch and Georg Hohlneicher and Gillen, {Ralph C.} and Wolfgang Domcke",

note = "Funding Information: This work has been supported by the Deutsche Forschungsgemeinschaft through the Schwerpunktprogramm `Zeitabh{\"a}ngige Ph{\"a}nomene und Methoden in Quantensystemen der Physik und Chemie' and the Fonds der Chemischen Industrie. The calculations have been performed on the computers of the Regionale Rechenzentrum der Universit{\"a}t zu K{\"o}ln.",

year = "2000",

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doi = "10.1016/S0009-2614(00)00248-7",

language = "English",

volume = "320",

pages = "535--541",

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TY - JOUR

T1 - 1 1Bu - 2 1Ag conical intersection in trans-butadiene

T2 - Ultrafast dynamics and optical spectra

AU - Krawczyk, Robert P.

AU - Malsch, Karsten

AU - Hohlneicher, Georg

AU - Gillen, Ralph C.

AU - Domcke, Wolfgang

N1 - Funding Information: This work has been supported by the Deutsche Forschungsgemeinschaft through the Schwerpunktprogramm `Zeitabhängige Phänomene und Methoden in Quantensystemen der Physik und Chemie' and the Fonds der Chemischen Industrie. The calculations have been performed on the computers of the Regionale Rechenzentrum der Universität zu Köln.

PY - 2000/4/14

Y1 - 2000/4/14

N2 - The potential-energy functions of the 1 1Bu and 2 1Ag excited valence states of trans-butadiene have been characterised by the CASPT2 method. Based on these ab initio data, a vibronic-coupling model describing the conical intersection of the 1 1Bu and 2 1Ag states has been constructed. UV resonance-Raman and absorption spectra have been calculated, employing the time-dependent approach. The time-dependent wave-packet calculations reproduce the expected ultrafast (≈30 fs) radiationless decay of the optically bright 1 1Bu state into the dark 2 1Ag state.

AB - The potential-energy functions of the 1 1Bu and 2 1Ag excited valence states of trans-butadiene have been characterised by the CASPT2 method. Based on these ab initio data, a vibronic-coupling model describing the conical intersection of the 1 1Bu and 2 1Ag states has been constructed. UV resonance-Raman and absorption spectra have been calculated, employing the time-dependent approach. The time-dependent wave-packet calculations reproduce the expected ultrafast (≈30 fs) radiationless decay of the optically bright 1 1Bu state into the dark 2 1Ag state.

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U2 - 10.1016/S0009-2614(00)00248-7

DO - 10.1016/S0009-2614(00)00248-7

M3 - Article

AN - SCOPUS:0001198087

SN - 0009-2614

VL - 320

SP - 535

EP - 541

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

1 ¹B_u - 2 ¹A_g conical intersection in trans-butadiene: Ultrafast dynamics and optical spectra

Abstract

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