Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone

T. S. Kuhlman; Stephan P. A. Sauer; T. I. Solling; Klaus Braagaard Møller

doi:10.1051/epjconf/20134102033

Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone

T. S. Kuhlman
, Stephan P. A. Sauer
, T. I. Solling
, Klaus Braagaard Møller

Department of Chemistry

University of Copenhagen

Research output: Contribution to journal › Conference article › Research › peer-review

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Abstract

In this paper we present 4-state, 5-dimensional Vibronic Coupling Hamiltonians for cyclobutanone and cyclopentanone. Wave packet calculations using these Hamiltonians reveal that for cyclobutanone the (n,3s) to (n,π*) internal conversion involves direct motion in nuclear modes coupling the two states leading to fast population transfer. For cyclopentanone, internal vibrational energy redistribution is a bottleneck for activating reactive nuclear modes leading to slower population transfer.

Original language	English
Article number	02033
Journal	E P J Web of Conferences
Volume	41
Number of pages	3
ISSN	2100-014X
DOIs	https://doi.org/10.1051/epjconf/20134102033
Publication status	Published - 2013
Event	18th International Conference on Ultrafast Phenomena (UP 2012) - Lausanne, Switzerland Duration: 8 Jul 2012 → 13 Jul 2012 http://www.up2012.org/

Conference

Conference	18th International Conference on Ultrafast Phenomena (UP 2012)
Country/Territory	Switzerland
City	Lausanne
Period	08/07/2012 → 13/07/2012
Internet address	http://www.up2012.org/

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Article Number: 02033

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title = "Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone",

abstract = "In this paper we present 4-state, 5-dimensional Vibronic Coupling Hamiltonians for cyclobutanone and cyclopentanone. Wave packet calculations using these Hamiltonians reveal that for cyclobutanone the (n,3s) to (n,π*) internal conversion involves direct motion in nuclear modes coupling the two states leading to fast population transfer. For cyclopentanone, internal vibrational energy redistribution is a bottleneck for activating reactive nuclear modes leading to slower population transfer.",

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AU - Kuhlman, T. S.

AU - Sauer, Stephan P. A.

AU - Solling, T. I.

AU - Møller, Klaus Braagaard

N1 - Article Number: 02033

PY - 2013

Y1 - 2013

N2 - In this paper we present 4-state, 5-dimensional Vibronic Coupling Hamiltonians for cyclobutanone and cyclopentanone. Wave packet calculations using these Hamiltonians reveal that for cyclobutanone the (n,3s) to (n,π*) internal conversion involves direct motion in nuclear modes coupling the two states leading to fast population transfer. For cyclopentanone, internal vibrational energy redistribution is a bottleneck for activating reactive nuclear modes leading to slower population transfer.

AB - In this paper we present 4-state, 5-dimensional Vibronic Coupling Hamiltonians for cyclobutanone and cyclopentanone. Wave packet calculations using these Hamiltonians reveal that for cyclobutanone the (n,3s) to (n,π*) internal conversion involves direct motion in nuclear modes coupling the two states leading to fast population transfer. For cyclopentanone, internal vibrational energy redistribution is a bottleneck for activating reactive nuclear modes leading to slower population transfer.

U2 - 10.1051/epjconf/20134102033

DO - 10.1051/epjconf/20134102033

M3 - Conference article

SN - 2100-014X

VL - 41

JO - E P J Web of Conferences

JF - E P J Web of Conferences

M1 - 02033

T2 - 18th International Conference on Ultrafast Phenomena (UP 2012)

Y2 - 8 July 2012 through 13 July 2012

ER -

Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone

Abstract

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