TY  - JOUR
A1  - Klinkusch, Stefan
A1  - Klamroth, Tillmann
T1  - 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
JF  - Journal of theoretical and computational chemistry
N2  - 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.
KW  - Electron dynamics
KW  - time-dependent configuration interaction
KW  - pump-probe
Y1  - 2013
U6  - https://doi.org/10.1142/S0219633613500053
SN  - 0219-6336
VL  - 12
IS  - 3
PB  - World Scientific
CY  - Singapore
ER  -