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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Application of Semirigid Vibrating Rotor Target Model to the Reaction of O(~3P) + CH_4 -> CH_3 + OH
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Application of Semirigid Vibrating Rotor Target Model to the Reaction of O(~3P) + CH_4 -> CH_3 + OH

机译：半刚性振动转子靶模型在O（〜3P）+ CH_4-> CH_3 + OH反应中的应用

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In this paper, the SVRT (semirigid vibrating rotor target) model has been applied to study the reaction of O(3P) + C~ -CH3 + OH using the time-dependent wave packet (TDWP) method. Employing the basic SVRT model, quantum dynamics calculation for any atom-polyatom reaction involves only four mathematical dimensions (4D). The reaction probability, cross section, and rate constant from the initial ground state are calculated for the title reaction on potential energy surfaces of Corchado et al. (C- T) and Jordon and Gilbert (JG). The calculated reaction probabilities on theC- T surface are significantly smaller than those calculated on the JG surface. The difference in barrier height is insufficient to account for the difference in the magnitude of reaction probabilities on two surfaces. Instead, global contour plots show that the C- T surface appears to have incorrect contour lines near the reaction region which tend to help reflect the wave packet back toward the entrance channel. On the other hand, our calculated rate constants on the JG surface are in good agreement with experimental measurements over a range of temperatures.
机译：本文利用时变波包（TDWP）方法，采用SVRT（半刚性振动转子靶）模型研究了O（3P）+ C〜-CH3 + OH的反应。利用基本的SVRT模型，任何原子-多原子反应的量子动力学计算仅涉及四个数学维度（4D）。计算了Corchado等人在势能面上的标题反应从初始基态开始的反应概率，截面和速率常数。 （C-T）以及Jordon和Gilbert（JG）。在C-T表面上计算的反应概率明显小于在JG表面上计算的反应概率。势垒高度的差异不足以解决两个表面上反应概率大小的差异。取而代之的是，整体等高线图显示，C-T表面在反应区域附近似乎具有不正确的等高线，这倾向于帮助将波包反射回入口通道。另一方面，我们在JG表面上计算出的速率常数与在一定温度范围内的实验测量结果非常吻合。

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