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Theoretical Studies of the O( 3 P ) + Ethane Reaction †

✍ Scribed by Troya, Diego; Pascual, Ronald Z.; Garton, Donna J.; Minton, Timothy K.; Schatz, George C.


Book ID
126961038
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
276 KB
Volume
107
Category
Article
ISSN
1089-5639

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## 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