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Time-dependent quantum wave packet dynamics to study charge transfer in heavy particle collisions
Song Bin Zhang1, Yong Wu2, Jian Guo Wang2
1School of Physics and Information Technology, Shaanxi Normal University, Xi'an 710119, China.
The Journal of Chemical Physics
|December 18, 2016
Summary
A new method extends quantum wave packet dynamics to study heavy particle collisions. This approach accurately models charge transfer processes, paving the way for laser control in future research.
Area of Science:
- Atomic and Molecular Physics
- Quantum Dynamics
- Chemical Physics
Background:
- Studying charge transfer in low-energy heavy particle collisions is crucial for understanding chemical reactions.
- Existing methods require complex calculations for accurate simulations.
Purpose of the Study:
- To extend the time-dependent quantum wave packet dynamics method for charge transfer in heavy particle collisions.
- To introduce and validate the flux operator with complex absorbing potential (FCAP) method.
Main Methods:
- Utilized time-dependent coupled-channel equations with diabatic potentials.
- Employed the multiconfiguration time-dependent Hartree method for propagation.
- Applied the FCAP method for S-matrix extraction from wave packets.
Main Results:
- Successfully modeled the charge transfer process H⁻ + Li → H + Li⁻.
- Calculated reaction probabilities closely matched quantum-mechanical molecular-orbital close-coupling results.
- Observed accurate reproduction of resonance peak structures.
Conclusions:
- The FCAP method is a powerful tool for studying charge transfer in heavy particle collisions.
- This approach can be extended to investigate laser control of such collisions.
- The method shows high accuracy and potential for future research in quantum dynamics.
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