Abstract
We present a first principles molecular dynamics where a many-electron system is described over time allowing for its self-consistent coupling to evolving nuclear motions. Our treatment introduces molecular orbitals written as linear combinations of traveling atomic functions, needed to properly describe state-to-state electronic transitions, and a relax-and-drive procedure to propagate solutions to the coupled equations with different timescales. State-to-state integral cross-sections have been calculated for electron transfer and for excitation, and compare very well to experimental values and other calculations.
Original language | English (US) |
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Pages (from-to) | 15-21 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 303 |
Issue number | 1-2 |
DOIs | |
State | Published - Apr 2 1999 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry