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Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

机译：微溶剂化和量子效应在动力学同位素作用中的作用：水溶液原子氢原子氢乙醇氢原子抽象的情况

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Suraj Kannath; Paweł Adamczyk; David Ferro-Costas; Antonio Fernández-Ramos; Dan Thomas Major; Agnieszka Dybala-Defratyka;
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1. Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution [J] . Kannath Suraj, Adamczyk Pawel, Ferro-Costas David, Journal of chemical theory and computation: JCTC . 2020,第2期

机译：微溶剂化和量子效应在动力学同位素效应的准确预测中的作用：水溶液原子氢乙醇氢原子抽象的情况
2. Kinetics of the reaction of the heaviest hydrogen atom with H_2, the ~4Heμ + H_2 → ~4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass [J] . Fleming D.G., Arseneau D.J., Sukhorukov O., The Journal of Chemical Physics . 2011,第18期

机译：最重氢原子与H_2，〜4Heμ+ H_2→〜4HeμH+ H反应的动力学：实验，精确的定量计算和变迁过渡态理论，包括同位素质量因数为36.1的动力学同位素效应
3. Kinetics of the reaction of the heaviest hydrogen atom with H_2, the ~4Heμ + H_2 → ~4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass [J] . Fleming D.G., Arseneau D.J., Sukhorukov O., The Journal of Chemical Physics . 2011,第18期

机译：最重氢原子与H_2，〜4Heμ+ H_2→〜4HeμH+ H反应的动力学：实验，精确的定量计算和变迁过渡态理论，包括同位素质量因数为36.1的动力学同位素效应
4. DIFFERENTIAL CROSS SECTIONS FOR ABSTRACTION REACTIONS OF HALOGEN ATOMS WITH MOLECULAR HYDROGEN INCLUDING NONADIABATIC EFFECTS [C] . Millard H. Alexander, Yi-Ren Tzeng NATO Advanced Research Workshop on Theory of the Dynamics of Elementary Chemical Reactions . 2004

机译：差分横截面，用于卤素原子与分子氢的反应，包括非抗体作用
5. Abstraction of hydrogen atoms from hydrogen-terminated silicon surfaces using a photolytically produced atomic deuterium beam. [D] . Garner, Timothy Jay. 1999

机译：使用光解产生的原子氘束从氢封端的硅表面提取氢原子。
6. Newtonian Kinetic Isotope Effects. Observation Prediction and Origin of Heavy-Atom Dynamic Isotope Effects [O] . Kelmara K. Kelly, Jennifer S. Hirschi, Daniel A. Singleton -1

机译：牛顿动力学同位素效应。观测预测和重原子同位素动态效果的起源
7. Kinetic Isotope Effects in the Radiation-induced Oxidation of Alcohols by Hydrogen Peroxide in Aqueous Solution [O] . C. E. Burchill, G. F. Thompson 1971

机译：动力学同位素在水溶液中通过过氧化氢氧化醇的氧化氧化
8. Ab Initio Predictions and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen Atom Transfer Reactions [R] . Garrett, B. C., Truhlar, D. G., Bowman, J. M., 1986

机译：大型隧道对速率常数的贡献和氢原子转移反应的动力学同位素效应的从头算预测和实验证实

Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

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