Abstract
The time evolution of a non-stationary electronic wave packet created by a sudden ionization is computed using a multi-reference time-dependent approach at a frozen geometry of the nuclei. The methodology is illustrated for the water dimer cation. The electron density as well as the dipole moment are computed as a function of time and used as a probe for the charge migration following upon the sudden removal of a valence electron. It is shown that there is significant purely electronic dynamics on a few femtosecond time scale and that the characteristics of the charge motion depend of the degree of localization of the initial hole formed in the impulsive ionization process.
Original language | English |
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Pages (from-to) | 129-138 |
Number of pages | 10 |
Journal | Chemical Physics |
Volume | 366 |
Issue number | 1-3 |
DOIs | |
State | Published - 10 Dec 2009 |
Keywords
- Atto chemistry
- Coherent electronic states
- Electron dynamics
- Quantum dynamics
- TD-MCCSF