Dynamic and Kinetic Parameters and Energy Exchanges of Particles in Reaction of NH + OH and Deuterated Analogues on an Interpolated Potential Energy Surface,ChemistrySelect

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Dynamic and Kinetic Parameters and Energy Exchanges of Particles in Reaction of NH + OH and Deuterated Analogues on an Interpolated Potential Energy Surface
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-03-24 , DOI: 10.1002/slct.201903596
Raziyeh Sharafdini ₁ , Shapour Ramazani ₁

Affiliation

In this research, we reported an interpolated potential energy surface (PES) from ab initio electronic energy of molecular fragments for NH + OH reaction and isotopic substitution. Classical trajectory simulations were performed on this surface to determine reaction probabilities and reaction cross sections in various channels. Also, reaction probability and reaction cross section as a function of the translation energy of fragments were shown. For inelastic collision, the conversion of kinetic energy of particles into internal energy or kinetic energy of another particle was studied. The effect of the impact parameter and relative translational energy of particles on the deflection angle was also investigated. Nonlinear least squares fitting was applied to compute rate constants expressions and these were computed as a function of the cross section. Deuterium was used instead of the hydrogen atom to investigate the effect of the mass of the target molecule and incident molecule on the cross section, reaction probability, scattering angle, and reaction rate.

中文翻译：

内插势能面上NH + OH与氘代类似物反应中粒子的动力学，动力学参数和能量交换

在这项研究中，我们从NH + OH的分子片段的从头算起的电子能中报告了内插势能面（PES）反应和同位素取代。在此表面上进行了经典的轨迹模拟，以确定各种通道中的反应概率和反应截面。此外，还显示了反应概率和反应截面与片段的平移能的关系。对于非弹性碰撞，研究了将粒子的动能转换为内部能或另一个粒子的动能的方法。还研究了冲击参数和粒子的相对平移能对偏转角的影响。应用非线性最小二乘拟合计算速率常数表达式，并根据横截面函数进行计算。

更新日期：2020-03-24

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