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Theoretical study of the complex reaction of O(3P) with trans-2-butene

✍ Scribed by Boulanouar Messaoudi, Sidi Mohamed Mekelleche…

Book ID
120750231
Publisher
Springer
Year
2013
Tongue
English
Weight
331 KB
Volume
132
Category
Article
ISSN
1432-2234

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A theoretical study on the reaction mechanisms of O(3P)+1-butene
✍ Hongmei Zhao; Lu Pan; Wensheng Bian 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 420 KB

## Abstract The reaction of O(^3^P) with 1‐butene (CH~3~CH~2~CHCH~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 Newton‐Lagrange method, and it is shown that the MECPs