State-to-state quantum dynamics of the O(3P) + NH(X3Σ−) reaction on the three lowest-lying electronic states of HNO/HON

Abstract

The adiabatic state-to-state dynamics of the reaction between O((3)P) and NH(X(3)Σ(-)) has been investigated on three lowest-lying electronic states, namely, the X(1)A('), A(1)A("), and a(3)A(") states, using the recently developed global potential energy surfaces based on high level ab initio data. The reaction rate has contributions from all three states, with the largest coming from the triplet state. The rotational and vibrational degrees of freedom of the prominent NO product are highly excited, although significant differences exist in the internal state distributions of the three adiabatic channels. The reaction proceeds with a complex-forming mechanism on all three electronic states, as evidenced by resonance structures in reaction probabilities and the near forward-backward symmetry in the differential cross section. However, significant non-reactive scattering and inverted vibrational state distributions suggest substantial non-statistical behaviors.