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Theoretical study on the reaction mechanism of CH4 with CaO

โœ Scribed by Hua-Qing Yang; Chang-Wei Hu; Song Qin


Book ID
108088847
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
373 KB
Volume
330
Category
Article
ISSN
0301-0104

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The detailed potential energy surface for the key atmospheric reaction of OH with CH 2 @CHCH(OH)CH 3 (3-buten-2-ol) has been investigated at the CCSD(T)/6-311++G(d,p)//MP2(full)/6-311++G(d,p) level. Various possible H-abstraction and addition-elimination pathways are identified. It is predicted that