A new ab initio based global HOOH(13A″) potential energy surface for the O(3P) + H2O(X1A1) ↔ OH(X2Π) + OH(X2Π) reaction
DOI: 10.1063/1.4804418
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摘要: An accurate global potential energy surface is developed for the title reaction by fitting more than 36 000 of ab initio points at CCSD(T)/AVTZ level using permutation invariant polynomial method. The canonical rate constants both forward and reverse directions are determined on new agreement with experiment satisfactory. In addition, dynamics investigated quasi-classical trajectory It found that this direct abstraction has a backward bias in its product angular distribution, consistent rebound mechanism. OH newly formed exhibits bimodal rotational state due apparently to secondary collisions slowly recoiling spectator product.
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