Nonadiabatic reaction mechanisms of the O(3P) with cyclopentene
β Scribed by Zhao, Hongmei; Liu, Kunhui; Song, Di; Su, Hongmei
- Book ID
- 124134845
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- English
- Weight
- 825 KB
- Volume
- 51
- Category
- Article
- ISSN
- 1093-3263
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## Abstract The reaction of O(^3^P) with 1βbutene (CH~3~CH~2~CHο£ΎCH~2~) are examined by applying the UMP2 and G3 methods. The minimum energy crossing points (MECPs) between the singlet and triplet potential energy surfaces are located using the NewtonβLagrange method, and it is shown that the MECPs