Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F

Luckhaus, David; Quack, Martin; Stohner, Jürgen

doi:10.1016/0009-2614(93)87225-R

Publication type:	Article in scientific journal
Type of review:	Peer review (publication)
Title:	Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F
Authors:	Luckhaus, David Quack, Martin Stohner, Jürgen
DOI:	10.1016/0009-2614(93)87225-R
Published in:	Chemical Physics Letters
Volume(Issue):	212
Issue:	5
Page(s):	434
Pages to:	443
Issue Date:	1993
Publisher / Ed. Institution:	Elsevier
ISSN:	0009-2614 1873-4448
Language:	English
Subject (DDC):	540: Chemistry
Abstract:	We present a new numerical scheme to compute femtosecond quantum molecular dynamics involving several strongly coupled degrees of freedom. This method is based on a combination of contracted grid basis eigenstate calculations with time-dependent propagation under coherent infrared multiphoton excitation with transformation to the quasi-resonant basis. Using data from our previous high-resolution spectroscopic investigation of CHD2F, we present quantum wavepacket results for the CH-chromophore dynamics, including coherent time evolution of CH stretching excitation in terms of explicit probability densities for the corresponding normal coordinate, relaxation towards approximate, partial quasi-equilibrium on the 100 fs time scale and a discussion of symmetry under time reversal in the ps time range.
URI:	https://digitalcollection.zhaw.ch/handle/11475/4514
Fulltext version:	Published version
License (according to publishing contract):	Licence according to publishing contract
Departement:	Life Sciences and Facility Management
Appears in collections:	Publikationen Life Sciences und Facility Management

Files in This Item:

There are no files associated with this item.

Show full item record

Luckhaus, D., Quack, M., & Stohner, J. (1993). Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F. Chemical Physics Letters, 212(5), 434–443. https://doi.org/10.1016/0009-2614(93)87225-R

Luckhaus, D., Quack, M. and Stohner, J. (1993) ‘Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F’, Chemical Physics Letters, 212(5), pp. 434–443. Available at: https://doi.org/10.1016/0009-2614(93)87225-R.

D. Luckhaus, M. Quack, and J. Stohner, “Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F,” Chemical Physics Letters, vol. 212, no. 5, pp. 434–443, 1993, doi: 10.1016/0009-2614(93)87225-R.

LUCKHAUS, David, Martin QUACK und Jürgen STOHNER, 1993. Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F. Chemical Physics Letters. 1993. Bd. 212, Nr. 5, S. 434–443. DOI 10.1016/0009-2614(93)87225-R

Luckhaus, David, Martin Quack, and Jürgen Stohner. 1993. “Femtosecond Quantum Structure, Equilibration and Time Reversal for the CH-Chromophore Dynamics in CHD2F.” Chemical Physics Letters 212 (5): 434–43. https://doi.org/10.1016/0009-2614(93)87225-R.

Luckhaus, David, et al. “Femtosecond Quantum Structure, Equilibration and Time Reversal for the CH-Chromophore Dynamics in CHD2F.” Chemical Physics Letters, vol. 212, no. 5, 1993, pp. 434–43, https://doi.org/10.1016/0009-2614(93)87225-R.