Application of the Canonical Flexible Transition State Theory to CH_3, CF_3, and CCl_3 Recombination Reactions

Michele Pesa; Michael J. Pilling; Struan H. Robertson; David M. Wardlaw

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Application of the Canonical Flexible Transition State Theory to CH_3, CF_3, and CCl_3 Recombination Reactions

机译：典型的挠性过渡态理论在CH_3，CF_3和CCl_3重组反应中的应用

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Canonical flexible transition state theory is applied to the recombination of CX_3 radicals (X = H, F, Cl) using a simple model for the potential-energy surface. The limiting high-pressure rate coefficient, k_∞, is calculated, using Monte Carlo integration with stratified sampling for the three reactions in the temperature range from 300 to 2000 K. k_∞ exhibits a negative temperature dependence, which becomes more pronounced as the size of X increases. There is a good agreement between the present results and some of the available experimental data. The factors that influence the negative temperature dependence of k_∞ and the relative magnitude of k_∞ for the three reactions are investigated.

机译：使用简单的势能面模型，将规范的柔性过渡态理论应用于CX_3自由基的重新组合（X = H，F，Cl）。在300至2000 K的温度范围内，对三个反应使用蒙特卡洛积分和分层抽样，计算出极限高压率系数k_∞。k_∞表现出负温度依赖性，随着尺寸的增加而变得更加明显。 X的增加。目前的结果和一些可用的实验数据之间有很好的一致性。研究了影响三个反应的k_∞负温度依赖性和k_∞相对大小的因素。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第44期|共11页
作者
Michele Pesa; Michael J. Pilling; Struan H. Robertson; David M. Wardlaw;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Application of the Canonical Flexible Transition State Theory to CH_3, CF_3, and CCl_3 Recombination Reactions [J] . Michele Pesa, Michael J. Pilling, Struan H. Robertson, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第44期

机译：典型的挠性过渡态理论在CH_3，CF_3和CCl_3重组反应中的应用
2. A theoretical ab initio and Monte Carlo simulation study of the pyridine + CCl_2 reaction kinetics in the gas phase and in carbon tetrachloride solution using canonical flexible transition state theory [J] . Josefredo R. Pliego Jr, Wagner B. De Almeida Physical chemistry chemical physics: PCCP . 1999,第6期

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Application of the Canonical Flexible Transition State Theory to CH_3, CF_3, and CCl_3 Recombination Reactions

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