Quantum-dynamical modeling of the Rydberg to valence excited-state internal conversion in cyclobutanone and cyclopentanone

Thomas Scheby Kuhlman; Stephan P. A. Sauer; Theis Ivan Sølling; Klaus Braagaard Møller

doi:10.1051/epjconf/20134102033

Quantum-dynamical modeling of the Rydberg to valence excited-state internal conversion in cyclobutanone and cyclopentanone

Thomas Scheby Kuhlman, Stephan P. A. Sauer, Theis Ivan Sølling, Klaus Braagaard Møller

Department of Chemistry

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

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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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T1 - Quantum-dynamical modeling of the Rydberg to valence excited-state internal conversion in cyclobutanone and cyclopentanone

AU - Kuhlman, Thomas Scheby

AU - Sauer, Stephan P. A.

AU - Sølling, Theis Ivan

AU - Møller, Klaus Braagaard

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 - Journal article

SN - 2101-6275

VL - 41

JO - EPJ Web of Conferences

JF - EPJ Web of Conferences

M1 - 02033

ER -

Quantum-dynamical modeling of the Rydberg to valence excited-state internal conversion in cyclobutanone and cyclopentanone

Abstract

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