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Direct Imaging of Laser-driven Ultrafast Molecular Rotation
Published on: February 4, 2017
Long-range intermolecular charge transfer induced by laser pulses: an explicitly time-dependent configuration
Stefan Klinkusch1, Tillmann Klamroth, Peter Saalfrank
1Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, D-14476, Potsdam-Golm, Germany.
Physical Chemistry Chemical Physics : PCCP
|May 15, 2009
Summary
This study simulates laser-driven electron dynamics using the time-dependent configuration interaction singles (TD-CIS) method. The approach enables control over molecular charge distribution and dipole moments via laser pulses, facilitating selective electronic transitions.
Area of Science:
- Quantum Chemistry
- Computational Physics
- Laser-Matter Interactions
Background:
- Accurate simulation of many-electron dynamics under time-dependent external fields is crucial for understanding light-induced molecular processes.
- Existing methods like time-dependent density functional theory often struggle with long-range charge-transfer states.
Purpose of the Study:
- To introduce and apply the time-dependent configuration interaction singles (TD-CIS) method for simulating laser-driven many-electron dynamics.
- To investigate the capability of TD-CIS in describing non-perturbative, time-dependent phenomena, including charge transfer.
- To explore the control of molecular properties like charge distribution and dipole moments using laser pulses.
Main Methods:
- Implementation of the time-dependent configuration interaction singles (TD-CIS) approach.
- Simulation of laser-pulse interactions with molecular systems, including donor-acceptor pairs (ethylene and TCNE) and larger aggregates.
- Analysis of time-dependent charge distribution and electronic transitions.
Main Results:
- The TD-CIS method successfully simulates laser-driven many-electron dynamics beyond perturbation theory.
- Long-range charge-transfer states are accurately treated, which is a limitation for some other methods.
- Laser pulses were shown to effectively switch the charge distribution and dipole moments in the studied molecular systems.
- Selective, state-to-state electronic transitions were induced by tailored laser pulses.
Conclusions:
- The TD-CIS method provides a systematically improvable and accurate approach for simulating complex laser-driven molecular dynamics.
- Laser-induced electronic transitions offer a pathway to actively control molecular properties at the quantum level.
- This work demonstrates the potential for using tailored laser pulses to manipulate charge transfer and electronic states in molecular aggregates.
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