In recent years, the understanding and control of mechanisms involving radical attacks to hydrocarbons have been object of investigation in several fields, especially in combustion reactions and energy resource technology. The H(D) + CH4 ⟶ CH3 + H2(HD) reactions are known as prototypical reactions of hydrocarbons and have been extensively investigated both experimentally and theoretically in the gas-phase. Here, the reaction rate constants for the hydrogen abstraction of methane by atomic hydrogen (and deuterium) in the gas phase have been validated by employing the deformed Transition-State Theory (d\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$ d $$\end{document}-TST): The results motivated the use of Collins-Kimball approaches to provide kinetics data in the aqueous phase. The d\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$ d $$\end{document}-TST has been found to be accurate for absolute values and temperature dependence of the reaction rate constant in the gas phase, especially for what concerns the excellent agreement with experimental data for the variant isotopic when compared with previous formulations. For the first time, theoretical rate constants in aqueous solution for the title reaction are presented reproducing the experimental data at 288.15 K.

中文翻译：

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气相和水相中 H(D) + CH4 反应速率常数的温度依赖性：变形过渡态理论研究，包括量子隧道效应和扩散效应

近年来，对涉及烃类自由基攻击机制的理解和控制已成为多个领域的研究对象，特别是在燃烧反应和能源技术方面。H(D) + CH4 ⟶ CH3 + H2(HD) 反应被称为碳氢化合物的原型反应，并已在气相中进行了广泛的实验和理论研究。这里，d\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin }{-69pt} \begin{document}$$ d $$\end{document}-TST 已被发现对于气相中反应速率常数的绝对值和温度依赖性是准确的，特别是对于与优异的与以前的配方相比，与变体同位素的实验数据一致。首次提供了标题反应水溶液中的理论速率常数，再现了 288.15 K 下的实验数据。尤其是与以前的配方相比，变体同位素的实验数据与实验数据非常吻合。首次提供了标题反应水溶液中的理论速率常数，再现了 288.15 K 下的实验数据。尤其是与以前的配方相比，变体同位素的实验数据与实验数据非常吻合。首次提供了标题反应水溶液中的理论速率常数，再现了 288.15 K 下的实验数据。