Trajectory surface hopping model , molecular

Recently, Garth Jones (UNSW) and his co-workers have described a semi-classical molecular dynamics (MD) model, which incorporates the trajectory surface hopping (TSH) method, that shows promise in investigating a number of important problems concerning the effects of molecular vibrations on the dynamics of ET reactions, including formally symmetry-forbidden ones. Essentially,... 

The quasiclassical SH model employs the simple and physically appealing picture in which a molecular sj tem always evolves on a single adiabatic potential-energy surface (PES). When the trajectory reaches an intersection of the electronic PESs, the transition probability pk k to the other PES is calculated according to some hopping criterion and, depending on the comparison of pk w with a random number, the trajectory hops to... 

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