Electronic energy and charge transfer in ion-atom collisions from a first principles dynamics: He++D and H++Li

Keith Runge; David A. Micha

doi:10.1016/S0009-2614(99)00141-4

Electronic energy and charge transfer in ion-atom collisions from a first principles dynamics: He⁺+D and H⁺+Li

Keith Runge, David A. Micha

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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)
Pages (from-to)	15-21
Number of pages	7
Journal	Chemical Physics Letters
Volume	303
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(99)00141-4
State	Published - Apr 2 1999

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Electronic energy and charge transfer in ion-atom collisions from a first principles dynamics: He++D and H++Li",

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.",

author = "Keith Runge and Micha, {David A.}",

note = "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.",

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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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JF - Chemical Physics Letters

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ER -

Electronic energy and charge transfer in ion-atom collisions from a first principles dynamics: He⁺+D and H⁺+Li

Abstract

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