The damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths
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DOI: 10.1016/j.comptc.2019.02.004
Abstract: Abstract An implementation of the Ehrenfest method with damped velocity is discussed. The method is then applied to study the non-adiabatic reaction paths for two simple chemical systems: the isomerization of the allene radical cation… read more here.
Keywords: method; adiabatic reaction; geometry; non adiabatic ... See more keywords