Abstract
In this Letter, we demonstrate that nonadiabatic dynamics of molecular scattering from metal surfaces can be efficiently simulated by semiclassical Gaussian wave packet propagation on a local complex potential. The method relies on the wideband limit decoupling of the nuclear equations of motion on different electronic states. If the continuum diabatic potential surfaces are assumed to be parallel, the number of Gaussian wave packets spawned scales at most linearly with propagation time, allowing efficient propagation of nuclear dynamics.
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call