|Title:||Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F|
|Authors :||Luckhaus, David|
|Published in :||Chemical Physics Letters|
|Publisher / Ed. Institution :||Elsevier|
|License (according to publishing contract) :||Licence according to publishing contract|
|Type of review:||Peer review (publication)|
|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|
|Appears in Collections:||Publikationen Life Sciences und Facility Management|
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