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The theoretical investigations on mechanisms and kinetics of the atmospheric CH3CHNH+O(3P) reaction

✍ Scribed by Wang, Juan; Tang, Yizhen; Sun, Jingyu; Wang, Rongshun

Book ID
122420116
Publisher
Elsevier
Year
2013
Tongue
English
Weight
993 KB
Volume
1020
Category
Article
ISSN
2210-271X

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A theoretical study on the reaction mechanisms of O(3P)+1-butene
✍ Hongmei Zhao; Lu Pan; Wensheng Bian πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 420 KB

## 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