Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones

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

Standard

Symmetry, vibrational energy redistribution and vibronic coupling : the internal conversion processes of cycloketones. / Kuhlman, Thomas Scheby; Sauer, Stephan P. A.; Sølling, Theis Ivan; Møller, Klaus Braagaard.

In: Journal of Chemical Physics, Vol. 137, No. 22, 2012.

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

Harvard

Kuhlman, TS, Sauer, SPA, Sølling, TI & Møller, KB 2012, 'Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones', Journal of Chemical Physics, vol. 137, no. 22. https://doi.org/10.1063/1.4742313

APA

Kuhlman, T. S., Sauer, S. P. A., Sølling, T. I., & Møller, K. B. (2012). Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones. Journal of Chemical Physics, 137(22). https://doi.org/10.1063/1.4742313

Vancouver

Kuhlman TS, Sauer SPA, Sølling TI, Møller KB. Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones. Journal of Chemical Physics. 2012;137(22). https://doi.org/10.1063/1.4742313

Author

Kuhlman, Thomas Scheby ; Sauer, Stephan P. A. ; Sølling, Theis Ivan ; Møller, Klaus Braagaard. / Symmetry, vibrational energy redistribution and vibronic coupling : the internal conversion processes of cycloketones. In: Journal of Chemical Physics. 2012 ; Vol. 137, No. 22.

Bibtex

@article{9c611f6732fa453d9f71cbf10f56bcd0,
title = "Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones",
abstract = "In this paper we discern two basic mechanisms in internal conversion processes; one direct, where immediate activation of coupling modes leads to fast population transfer and one indirect, where internal vibrational energy redistribution leads to equidistribution of energy, i.e. ergodicity, and slower population transfer follows. Using model vibronic coupling Hamiltonians parameterized on the basis of coupled-cluster calculations, we investigate the nature of the Rydberg to valence excited-state internal conversion in two cycloketones, cyclobutanone and cyclopentanone. The two basic mechanisms can amply explain the significantly different time scales for this process in the two molecules, a difference which has also been reported in recent experimental findings [T. S. Kuhlman et al., ChemPhysChem 13 820 (2012)].",
keywords = "Faculty of Science, Quantum Chemistry, Non-ergodic, intramolecular dynamics, wave packet, Multi-configuration time-dependent Hartree",
author = "Kuhlman, {Thomas Scheby} and Sauer, {Stephan P. A.} and S{\o}lling, {Theis Ivan} and M{\o}ller, {Klaus Braagaard}",
note = "22A522",
year = "2012",
doi = "10.1063/1.4742313",
language = "English",
volume = "137",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "22",

}

RIS

TY - JOUR

T1 - Symmetry, vibrational energy redistribution and vibronic coupling

T2 - the internal conversion processes of cycloketones

AU - Kuhlman, Thomas Scheby

AU - Sauer, Stephan P. A.

AU - Sølling, Theis Ivan

AU - Møller, Klaus Braagaard

N1 - 22A522

PY - 2012

Y1 - 2012

N2 - In this paper we discern two basic mechanisms in internal conversion processes; one direct, where immediate activation of coupling modes leads to fast population transfer and one indirect, where internal vibrational energy redistribution leads to equidistribution of energy, i.e. ergodicity, and slower population transfer follows. Using model vibronic coupling Hamiltonians parameterized on the basis of coupled-cluster calculations, we investigate the nature of the Rydberg to valence excited-state internal conversion in two cycloketones, cyclobutanone and cyclopentanone. The two basic mechanisms can amply explain the significantly different time scales for this process in the two molecules, a difference which has also been reported in recent experimental findings [T. S. Kuhlman et al., ChemPhysChem 13 820 (2012)].

AB - In this paper we discern two basic mechanisms in internal conversion processes; one direct, where immediate activation of coupling modes leads to fast population transfer and one indirect, where internal vibrational energy redistribution leads to equidistribution of energy, i.e. ergodicity, and slower population transfer follows. Using model vibronic coupling Hamiltonians parameterized on the basis of coupled-cluster calculations, we investigate the nature of the Rydberg to valence excited-state internal conversion in two cycloketones, cyclobutanone and cyclopentanone. The two basic mechanisms can amply explain the significantly different time scales for this process in the two molecules, a difference which has also been reported in recent experimental findings [T. S. Kuhlman et al., ChemPhysChem 13 820 (2012)].

KW - Faculty of Science

KW - Quantum Chemistry

KW - Non-ergodic

KW - intramolecular dynamics

KW - wave packet

KW - Multi-configuration time-dependent Hartree

U2 - 10.1063/1.4742313

DO - 10.1063/1.4742313

M3 - Journal article

C2 - 23249059

VL - 137

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 22

ER -

ID: 38535706