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

  • 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.

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Metadaten
Author:Stefan Klinkusch, Tillmann Klamroth, Peter SaalfrankORCiDGND
URL:http://xlink.rsc.org/jumptojournal.cfm?journal_code=CP
DOI:https://doi.org/10.1039/B817873a
ISSN:1463-9076
Document Type:Article
Language:English
Year of first Publication:2009
Year of Completion:2009
Release Date:2017/03/25
Source:Physical chemistry chemical physics. - ISSN 1463-9076. - 11 (2009), 20, S. 3875 - 3884
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert