Firat University, Department of Physics, 23169 Elazig̃, Turkey.
J Chem Phys. 2011 Sep 14;135(10):104307. doi: 10.1063/1.3633240.
We present accurate quantum calculations of state-to-state cross sections for the N + OH → NO + H reaction performed on the ground (3)A'' global adiabatic potential energy surface of Guadagnini et al. [J. Chem. Phys. 102, 774 (1995)]. The OH reagent is initially considered in the rovibrational state ν = 0, j = 0 and wave packet calculations have been performed for selected total angular momentum, J = 0, 10, 20, 30, 40,...,120. Converged integral state-to-state cross sections are obtained up to a collision energy of 0.5 eV, considering a maximum number of eight helicity components, Ω = 0,...,7. Reaction probabilities for J = 0 obtained as a function of collision energy, using the wave packet method, are compared with the recently published time-independent quantum mechanical one. Total reaction cross sections, state-specific rate constants, opacity functions, and product state-resolved integral cross-sections have been obtained by means of the wave packet method for several collision energies and compared with recent quasi-classical trajectory results obtained with the same potential energy surface. The rate constant for OH(ν = 0, j = 0) is in good agreement with the previous theoretical values, but in disagreement with the experimental data, except at 300 K.
我们在 Guadagnini 等人的地面（3）A''全球绝热势能面上进行了准确的量子计算，研究了 N + OH → NO + H 反应的态态截面。[J. Chem. Phys. 102, 774 (1995)]。最初考虑 OH 试剂处于振动状态 ν = 0，j = 0，并且针对选定的总角动量 J = 0、10、20、30、40、...、120 进行了波包计算。在考虑最大 8 个螺旋分量 Ω = 0、...、7 的情况下，在 0.5 eV 的碰撞能范围内获得了收敛的积分态态截面。使用波包方法获得的 J = 0 的反应概率作为碰撞能的函数，与最近公布的时间无关的量子力学方法进行了比较。通过波包方法获得了不同碰撞能下的总反应截面、特定态的速率常数、不透明度函数和产物态分辨积分截面，并与使用相同势能面获得的最近的准经典轨迹结果进行了比较。OH(ν = 0, j = 0)的速率常数与以前的理论值吻合良好，但与实验数据不一致，除了在 300 K 时。
