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Potential energy surface and reaction mechanism for the ion-molecule reaction: CH4 + CH4+ → CH3 + CH5+

✍ Scribed by Kenshu Kamiya; Keiji Morokuma

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
571 KB
Volume
123
Category
Article
ISSN
0009-2614

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✦ Synopsis

The potential energy surface for the CH, +CH: reaction system has been calculated with the ab initio method. A stable complex, responsible for the complex mechanism, has been found but is hard to reach. Each of the two direct mechanisms, hydrogen transfer and proton transfer, has been shown to consist of a combination of electron transfer and hydrogen atom transfer processes.

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