The Fate of Atomic Spin in Atomic Scattering off Surfaces

The Journal of Physical Chemistry Letters
Joshua S Kretchmer, Garnet Kin-Lic Chan

Abstract

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.

References

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Feb 10, 2018·The Journal of Chemical Physics·Joshua S Kretchmer, Garnet Kin-Lic Chan

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Citations

May 28, 2021·Journal of Chemical Theory and Computation·Alberto Baiardi

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