Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 11, Pages 2863-2868Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b00932
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Funding
- U.S. Department of Energy, Office of Science [DOESC0018140]
- Simons Foundation
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We explore model electron dynamics of an atom scattering off a surface within the time-dependent complete active space self-consistent field (TD-CASSCF) approximation. We focus especially on the scattering of a hydrogen atom and its resulting spin dynamics starting from an initially spin-polarized state. Our results reveal competing electronic time scales that are governed by the electronic structure of the surface as well as the character of the atom. The time scales and nonadiabaticity of the dynamics are reported on by the final spin polarization of the scattered atom, which may be probed in future experiments.
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