Adiabatic wavepacket dynamics study of the N plus NH -> N-2 + H reaction on the ground-state potential energy surface

作者：Yang Huan^*; Ge Meihua; Zheng Yujun

来源：Chemical Physics Letters, 2014, 592: 120-123.

DOI：10.1016/j.cplett.2013.12.017

Quantum dynamics calculations are reported for N + NH -> N-2 + H reaction on the lowest doublet state potential energy surface of HN2 [26]. The calculations have been performed for J = 0 using the timedependent real wavepacket approach [29]. Reaction probabilities for total energies between 0.1 and 0.7 eV are presented, as well as vibrational and rotational state distributions for products at three total energies. Integral cross sections obtained by the J-shifting method, and the rate constant as a function of temperature are also given.

• 出版日期2014-1-30
• 单位山东大学