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Simulations of pump-probe exitations of electronic wave packets for a large qusi-rigid molecular system by means of an extension to the time-dependent configuration interaction singles method

  • In this paper, we report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (TD-CIS) approach. Photoionization is included by a heuristic model within calculations employing standard Gaussian basis sets. Benzo[g]-N-methyl-quinolinium-7-hydroxylate (BMQ7H) serves as a test system to generate predefined wave packets, i.e. a superposition between the ground and fifth excited state, in a large molecule. For this molecule, these two states have a very similar geometry, which enables us to use the fixed nuclei approximation. Furthermore, this geometric stability would also prevent a dephasing of the electron wave packet due to nuclear dynamics in an experimental realization of our simulations. We also simulate the possible detection of such a wave packet by ultra short probe laser pulses, i.e. pump-probe spectra.

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Author:Stefan Klinkusch, Tillmann Klamroth
ISSN:0219-6336 (print)
Parent Title (English):Journal of theoretical and computational chemistry
Publisher:World Scientific
Place of publication:Singapore
Document Type:Article
Year of first Publication:2013
Year of Completion:2013
Release Date:2017/03/26
Tag:Electron dynamics; pump-probe; time-dependent configuration interaction
Funder:Deutsche Forschungsgemeinschaft [Sonderforschungsbereich 658]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert