TY - JOUR
T1 - Electronic energy and charge transfer in ion-atom collisions from a first principles dynamics
T2 - He++D and H++Li
AU - Runge, Keith
AU - Micha, David A.
N1 - Funding Information:
The authors wish to acknowledge the Office of Naval Research and the National Science Foundation for their support of this project. This work was also partly supported by the NSF through a grant for the Institute for Theoretical and Molecular Physics at Harvard University and the Smithsonian Astrophysics Observatory, while one of us (DAM) was working there.
PY - 1999/4/2
Y1 - 1999/4/2
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(99)00141-4
DO - 10.1016/S0009-2614(99)00141-4
M3 - Article
AN - SCOPUS:0011407936
SN - 0009-2614
VL - 303
SP - 15
EP - 21
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -