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The O + NO(v) Vibrational Relaxation Processes Revisited
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-05-24 00:00:00 , DOI: 10.1021/acs.jpca.8b03431 P. J. S. B. Caridade 1, 2 , Jing Li 3 , V. C. Mota 4 , A. J. C. Varandas 1, 3
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-05-24 00:00:00 , DOI: 10.1021/acs.jpca.8b03431 P. J. S. B. Caridade 1, 2 , Jing Li 3 , V. C. Mota 4 , A. J. C. Varandas 1, 3
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We have carried out a quasiclassical trajectory study of the O + NO(v) energy transfer process using DMBE potential energy surfaces for the ground-states of the 2A′ and 2A″ manifolds. State-to-state vibrational relaxation rate constants have been computed over the temperature range 298 and 3000 K and initial vibrational states between v = 1 and 9. The momentum-Gaussian binning approach has been employed to calculate the probability of the vibrational transitions. A comparison of the calculated state-to-state rate coefficients with the results from experimental studies and previous theoretical calculations shows the relevance of the 1 2A″ potential energy surface to the title vibrational relaxation process.
中文翻译：
再谈O + NO（v）振动弛豫过程
我们对2 A'和2 A ''流形的基态使用DMBE势能面进行了O + NO（v）能量转移过程的准经典轨迹研究。在温度范围298和3000 K以及初始振动状态在v = 1和9之间的情况下，已计算出状态间的振动弛豫速率常数。动量-高斯分箱方法已用于计算振动跃迁的概率。将计算出的状态速率系数与实验研究和先前的理论计算结果进行比较，结果表明1 2 A''势能面与标题振动弛豫过程具有相关性。
更新日期：2018-05-24
中文翻译：
再谈O + NO（v）振动弛豫过程
我们对2 A'和2 A ''流形的基态使用DMBE势能面进行了O + NO（v）能量转移过程的准经典轨迹研究。在温度范围298和3000 K以及初始振动状态在v = 1和9之间的情况下，已计算出状态间的振动弛豫速率常数。动量-高斯分箱方法已用于计算振动跃迁的概率。将计算出的状态速率系数与实验研究和先前的理论计算结果进行比较，结果表明1 2 A''势能面与标题振动弛豫过程具有相关性。
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