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Issue 20, 2009
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Long-range intermolecular charge transfer induced by laser pulses: an explicitly time-dependent configuration interaction approach

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Abstract

In this paper, we report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (TD-CIS) approach. The method is capable of describing explicitly time-dependent phenomena beyond perturbation theory and is systematically improvable. In contrast to most time-dependent density functional methods it also allows us to treat long-range charge-transfer states properly. As an example, the laser-pulse induced charge transfer between a donor (ethylene) and an acceptor molecule (tetracyanoethylene, TCNE) is studied by means of TD-CIS. Also, larger aggregates consisting of several donors and/or acceptors are considered. It is shown that the charge distribution and hence the dipole moments of the systems under study are switchable by (a series of) laser pulses which induce selective, state-to-state electronic transitions.

Graphical abstract: Long-range intermolecular charge transfer induced by laser pulses: an explicitly time-dependent configuration interaction approach

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Publication details

The article was received on 13 Oct 2008, accepted on 20 Feb 2009 and first published on 13 Mar 2009


Article type: Paper
DOI: 10.1039/B817873A
Phys. Chem. Chem. Phys., 2009,11, 3875-3884

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    Long-range intermolecular charge transfer induced by laser pulses: an explicitly time-dependent configuration interaction approach

    S. Klinkusch, T. Klamroth and P. Saalfrank, Phys. Chem. Chem. Phys., 2009, 11, 3875
    DOI: 10.1039/B817873A

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