The Journal of Chemical Physics · 1987 · 31 citations · 16 references
EngineeringComputational ChemistryChemistryElectronic Excited StateMolecular DynamicsTrajectory SurfaceMolecular SimulationClassical Trajectory SurfaceMolecular KineticsComputational BiochemistryChemical ThermodynamicsPhysicsAtomic PhysicsPhysical ChemistryAdiabatic Electronic StatesQuantum ChemistryAb-initio MethodExcited State PropertySurface HoppingNatural SciencesApplied PhysicsChemical Kinetics
Trajectory surface hopping calculations were performed on optimized diatomics-in-molecules surfaces to study Na(2P) collisions with H2 and D2 molecules (v=0, j=1) at four different translational energies (0.039, 0.062, 0.101, and 0.140 eV). Two methods were used to predict surface hopping: (1) transformation of the multidimensional surface intersection to a local one-dimensional curve crossing and calculation of the Landau–Zener transition probability, and (2) integration of the coefficients of the adiabatic electronic states to determine transition probability. For all initial conditions used in this work, we found that method (2) gave significantly larger quenching cross sections. Also in this paper we present results that show nonadiabatic coupling terms calculated by the diatomics-in-molecules method are in good agreement with ab initio values.
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