Hydrogen exchange and abstraction in the H + CH4 system as calculated by the CNDO/2 method |
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| Affiliation: | 1. Lanzhou University, Lanzhou, 730000, China;2. School of Earth Sciences, Gansu Key Laboratory of Mineral Resources in Western China, Lanzhou University, Lanzhou, 730000, China;3. University of Chinese Academy of Sciences, Beijing, 100039, China;4. State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Science, Guangzhou, 510640, China;1. State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China;2. University of Chinese Academy of Sciences, Beijing 100049, China;1. Åbo Akademi, Chemical Engineering, FI-20500 Turku/Åbo, Finland;2. Università di Napoli ‘Federico II’, IT-80138, Napoli, Italy;1. Department of Chemistry, School of Science, The University of Jordan, Amman 11942, Jordan;2. School of Chemistry, Monash University, Clayton, Victoria 3800, Australia;3. Faculty of Pharmacy, Zarqa University, Zarqa 13132, Jordan;1. The State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Wushan, Guangzhou 510640, China;2. University of Chinese Academy of Sciences, Beijing 100049, China;3. Department of Earth Science, Zhejiang University, Hangzhou 310027, China |
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| Abstract: | The energies of several configurations of the CH5 radical (including those of D3h, C4v, and CS symmetry) have been calculated with the CNDO/2 method. Low energy paths for unexpected stereo-chemical processes, which may be important in the reactions of “hot” tritium atoms, are predicted to exist within this framework. |
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