Ab initioStudy of the Potential Energy Surface and Product Branching Ratios for Reaction of O(1D) with C2H5Cl

2009 ◽  
Vol 22 (1) ◽  
pp. 87-96 ◽  
Author(s):  
Chong-fu Song ◽  
Zhi-mei Tian ◽  
Quan-xin Lib ◽  
Tian-jing He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Branching Ratios ◽  
Product Branching

Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching Ratios of the C(3P) + CH4Reaction

2003 ◽  
Vol 107 (11) ◽  
pp. 1788-1796 ◽  
Author(s):  
Gap-Sue Kim ◽  
Thanh Lam Nguyen ◽  
Alexander M. Mebel ◽  
Sheng H. Lin ◽  
Minh Tho Nguyen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Branching Ratios ◽  
Product Branching

Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics

2019 ◽  
Vol 21 (3) ◽  
pp. 1408-1416 ◽  
Author(s):  
Junxiang Zuo ◽  
Qixin Chen ◽  
Xixi Hu ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Atomic Oxygen ◽  
Energy Surface ◽  
Rate Coefficient ◽  
Branching Ratio ◽  
Classical Trajectory ◽  
Rate Coefficients ◽  
Product Branching

A global potential energy surface for the O(3P) + C2H2reaction is developed and the quasi-classical trajectory study on the potential energy surface reproduce the rate coefficient and product branching ratio.

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