Mode specificity in the HF plus OH -> F + H2O reaction

作者：Song Hongwei; Li Jun; Guo Hua^*

来源：Journal of Chemical Physics, 2014, 141(16): 164316.

DOI：10.1063/1.4900445

Full-dimensional quantum dynamics and quasi-classical trajectory calculations are reported for the title reaction on a recently constructed ab initio based global potential energy surface. Strong mode specificity was found, consistent with the prediction of the sudden vector projection model. Specifically, the HF vibration strongly promotes the reaction while the OH vibration has little effect. Rotational excitations of both reactants slightly enhance the reaction.

• 出版日期2014-10-28