Dequan Wang
Published: 2016-07-15
Total Pages: 139
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The reactive scattering for H- + H2 and H+ + H2 and its isotopologues were investigated using different methods. The studies aimed at providing insights into elementary reactions, and go beyond these to more complexchemical reactions. By comparison of the reaction probabilities of H+ + H2 using adiabatic and non-adiabatic methods, it was found that, at low collision energies, the reaction preferentially occurs adiabatically, but at higher collision energies non-adiabatic effects should be taken into account. For H- + H2 and its isotopologues, we can see that, at low collision energies, the reaction probabilities and reaction cross section using SM-PES and AY-PES are very similar but different from PS-PES. The reaction cross sections investigated with quasi-classical trajectoriesare higher than those calculated with quantum wavepackets. For the collision H- and D- with HD, the main reaction path ways are different with the different collision energies.
