Rate Constants for the CH_4 + H → CH_3 + H_2 Reaction Calculated with a Generalized Reduced-Dimensionality Method

Juliana Palma; Julian Echave; David C. Clary

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Rate Constants for the CH_4 + H → CH_3 + H_2 Reaction Calculated with a Generalized Reduced-Dimensionality Method

机译：用广义降维方法计算的CH_4 + H→CH_3 + H_2反应的速率常数

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We present calculations of rate constants for the CH_4 + H → CH_3 + H_2 reaction. Calculations were performed using a reduced-dimensionality model with four degrees of freedom and two different methods to convert reduced-dimensionality reaction probabilities into rate constants. In one method, an energy shifting correction is performed using the vibrational frequencies of the reaction complex at the classical transition state. In the other method, the correction is done using the frequencies at a vibrationally adiabatic transition state. These approximate rate constants are compared against the full-dimensional values recently presented by Manthe et al. to determine which of these approaches is the more appropriate.

机译：我们提出了CH_4 + H→CH_3 + H_2反应的速率常数的计算。使用具有四个自由度的降维模型和两种不同方法将降维反应概率转换为速率常数来进行计算。在一种方法中，使用经典过渡态下反应复合物的振动频率进行能量转移校正。在另一种方法中，使用在振动绝热过渡状态下的频率进行校正。将这些近似的速率常数与Manthe等人最近提出的全尺寸值进行比较。确定哪种方法更合适。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第36期|共5页
作者
Juliana Palma; Julian Echave; David C. Clary;
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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. Rate Constants for the CH_4 + H → CH_3 + H_2 Reaction Calculated with a Generalized Reduced-Dimensionality Method [J] . Juliana Palma, Julian Echave, David C. Clary The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第36期

机译：用广义降维方法计算的CH_4 + H→CH_3 + H_2反应的速率常数
2. Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H CH_4 → H_2 CH_3 rate constants for different potentials [J] . Welsch R., Manthe U. The Journal of Chemical Physics . 2012,第24期

机译：多层多组态时变Hartree方法的反应动力学：不同电位的H CH_4→H_2 CH_3速率常数
3. Quantum Dynamics of the CH_4 + H -> CH_3 + H_2 Reaction: Full-Dimensional and Reduced Dimensionality Rate Constant Calculations [J] . Fermin Hurate-Larranaga, Uwe Manthe The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第12期

机译：CH_4 + H-> CH_3 + H_2反应的量子动力学：全尺寸和降维速率常数计算
4. C_2D_5I DISSOCIATION AND D + CH_3 → CH_2D + H AT HIGH TEMPERATURE: IMPLICATIONS TO THE HIGH-PRESSURE RATE CONSTANT FOR CH_4 DISSOCIATION [C] . M.-C. SU, J. V. MICHAEL Twenty-Ninth International Symposium on Combustion Hokkaido University . 2002

机译：C_2D_5I的离解和高温下的D + CH_3→CH_2D + H：对CH_4的离解的高压速率常数的影响
5. Radical competition reactions used to determine the rate constants of some strained cyclopropylcarbinyl radical ring openings and the rate constants of chalcogen transfer for some malononitrile derivatives [D] . Martin-Esker, Amanda Ann. 1993

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6. Methods of determining rate constants in single-substrate–single-product enzyme reactions. Use of induced transport: limitations of product inhibition [O] . H. G. Britton 1973

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7. A Simple Method for Calculating Quantum Effects on the Temperature Dependence of Bimolecular Reaction Rates: An Application to $CH_4 + H o CH_3 + H_2$ [O] . Goodson, David Z., Roelse, Dustin W., Chiang, Wan-Ting, 1997

机译：一种计算温度量子效应的简便方法双分子反应速率的依赖性：对CH_4 + H +的应用 CH_3 + H_2 $

Rate Constants for the CH_4 + H → CH_3 + H_2 Reaction Calculated with a Generalized Reduced-Dimensionality Method

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