The Journal of chemical physics
Nonadiabatic H-atom scattering channels on Ge(111) elucidated by the hierarchical equations of motion.
Xiaohan Dan, Zhuoran Long, Tianyin Qiu, Jan Paul Menzel, Qiang Shi, Victor S Batista
Published: 202610.1063/5.0303315
Abstract
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects, causing the breakdown of the Born-Oppenheimer appro…
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