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Nonadiabatic reaction mechanisms of the O(3P) with cyclopentene

✍ 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 1‐butene (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 Newton‐Lagrange method, and it is shown that the MECPs