Title: Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F
Authors : Luckhaus, David
Quack, Martin
Stohner, Jürgen
Published in : Chemical Physics Letters
Volume(Issue) : 212
Issue : 5
Pages : 434
Pages to: 443
Publisher / Ed. Institution : Elsevier
Issue Date: 1993
License (according to publishing contract) : Licence according to publishing contract
Type of review: Peer review (publication)
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.
Departement: Life Sciences and Facility Management
Publication type: Article in scientific journal
DOI : 10.1016/0009-2614(93)87225-R
ISSN: 0009-2614
URI: https://digitalcollection.zhaw.ch/handle/11475/4514
Appears in Collections:Publikationen Life Sciences und Facility Management

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