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Semiclassical hybrid approach to condensed phase molecular dynamics: Application to the I2Kr17 cluster

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Semiclassical hybrid approach to condensed phase molecular dynamics : Application to the I2Kr17 cluster. / Buchholz, Max; Goletz, Christoph Marian; Grossmann, Frank; Schmidt, Burkhard; Heyda, Jan; Jungwirth, Pavel.

In: Journal of Physical Chemistry A, Vol. 116, No. 46, 26.11.2012, p. 11199-11210.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Buchholz, M, Goletz, CM, Grossmann, F, Schmidt, B, Heyda, J & Jungwirth, P 2012, 'Semiclassical hybrid approach to condensed phase molecular dynamics: Application to the I2Kr17 cluster', Journal of Physical Chemistry A, vol. 116, no. 46, pp. 11199-11210. https://doi.org/10.1021/jp305084f

APA

Buchholz, M., Goletz, C. M., Grossmann, F., Schmidt, B., Heyda, J., & Jungwirth, P. (2012). Semiclassical hybrid approach to condensed phase molecular dynamics: Application to the I2Kr17 cluster. Journal of Physical Chemistry A, 116(46), 11199-11210. https://doi.org/10.1021/jp305084f

Vancouver

Buchholz M, Goletz CM, Grossmann F, Schmidt B, Heyda J, Jungwirth P. Semiclassical hybrid approach to condensed phase molecular dynamics: Application to the I2Kr17 cluster. Journal of Physical Chemistry A. 2012 Nov 26;116(46):11199-11210. https://doi.org/10.1021/jp305084f

Author

Buchholz, Max ; Goletz, Christoph Marian ; Grossmann, Frank ; Schmidt, Burkhard ; Heyda, Jan ; Jungwirth, Pavel. / Semiclassical hybrid approach to condensed phase molecular dynamics : Application to the I2Kr17 cluster. In: Journal of Physical Chemistry A. 2012 ; Vol. 116, No. 46. pp. 11199-11210.

Bibtex - Download

@article{c9bf8241b449450db43a9701fc3d98ff,
title = "Semiclassical hybrid approach to condensed phase molecular dynamics: Application to the I2Kr17 cluster",
abstract = "We study the vibrational decoherence dynamics of an iodine molecule in a finite krypton cluster comprising the first solvation shell. A normal mode analysis allows us to successively increase the complexity of the description. For the ground state dynamics, comparison with experimental matrix results shows that already four degrees of freedom are sufficient to capture the main decoherence mechanism. For electronically excited iodine, we model the vibrational dynamics of initial Schr{\"o}dinger cat-like states by the semiclassical hybrid dynamics [ Grossmann, F.J. Chem. Phys. 2006, 125, 014111 ] and full quantum calculations, where available. Good agreement of the results is found for a reduced model with three degrees of freedom. We find non-Gaussian distortions of the bath density matrix, which is a necessary condition, if Schr{\"o}dinger catlike states in the bath are to be identified. However, in contrast to the experiment [ Segale, D.; et al. J. Chem. Phys. 2005, 122, 111104 ], we observe only incoherent superpositions of bath vibrational states.",
author = "Max Buchholz and Goletz, {Christoph Marian} and Frank Grossmann and Burkhard Schmidt and Jan Heyda and Pavel Jungwirth",
year = "2012",
month = "11",
day = "26",
doi = "10.1021/jp305084f",
language = "English",
volume = "116",
pages = "11199--11210",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "46",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Semiclassical hybrid approach to condensed phase molecular dynamics

T2 - Application to the I2Kr17 cluster

AU - Buchholz, Max

AU - Goletz, Christoph Marian

AU - Grossmann, Frank

AU - Schmidt, Burkhard

AU - Heyda, Jan

AU - Jungwirth, Pavel

PY - 2012/11/26

Y1 - 2012/11/26

N2 - We study the vibrational decoherence dynamics of an iodine molecule in a finite krypton cluster comprising the first solvation shell. A normal mode analysis allows us to successively increase the complexity of the description. For the ground state dynamics, comparison with experimental matrix results shows that already four degrees of freedom are sufficient to capture the main decoherence mechanism. For electronically excited iodine, we model the vibrational dynamics of initial Schrödinger cat-like states by the semiclassical hybrid dynamics [ Grossmann, F.J. Chem. Phys. 2006, 125, 014111 ] and full quantum calculations, where available. Good agreement of the results is found for a reduced model with three degrees of freedom. We find non-Gaussian distortions of the bath density matrix, which is a necessary condition, if Schrödinger catlike states in the bath are to be identified. However, in contrast to the experiment [ Segale, D.; et al. J. Chem. Phys. 2005, 122, 111104 ], we observe only incoherent superpositions of bath vibrational states.

AB - We study the vibrational decoherence dynamics of an iodine molecule in a finite krypton cluster comprising the first solvation shell. A normal mode analysis allows us to successively increase the complexity of the description. For the ground state dynamics, comparison with experimental matrix results shows that already four degrees of freedom are sufficient to capture the main decoherence mechanism. For electronically excited iodine, we model the vibrational dynamics of initial Schrödinger cat-like states by the semiclassical hybrid dynamics [ Grossmann, F.J. Chem. Phys. 2006, 125, 014111 ] and full quantum calculations, where available. Good agreement of the results is found for a reduced model with three degrees of freedom. We find non-Gaussian distortions of the bath density matrix, which is a necessary condition, if Schrödinger catlike states in the bath are to be identified. However, in contrast to the experiment [ Segale, D.; et al. J. Chem. Phys. 2005, 122, 111104 ], we observe only incoherent superpositions of bath vibrational states.

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U2 - 10.1021/jp305084f

DO - 10.1021/jp305084f

M3 - Article

VL - 116

SP - 11199

EP - 11210

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 46

ER -