A Theoretical Study of the Reaction Mechanism and Product Branching Ratios of C2H + C2H4and Related Reactions on the C4H5Potential Energy Surface†

2009 ◽  
Vol 113 (42) ◽  
pp. 11112-11128 ◽  
Author(s):  
Sergey P. Krishtal ◽  
Alexander M. Mebel ◽  
Ralf I. Kaiser
Keyword(s):  
Reaction Mechanism ◽  
Energy Surface ◽  
Theoretical Study ◽  
Branching Ratios ◽  
Product Branching

Mechanism and Kinetics of the Oxidation of 1,3-Butadien-1-yl (n-C4H5): A Theoretical Study

2021 ◽  
Author(s):  
Denis P Porfiriev ◽  
Valeriy N. Azyazov ◽  
Alexander Mebel
Keyword(s):  
Potential Energy ◽  
Rate Constants ◽  
Energy Surface ◽  
Theoretical Study ◽  
Branching Ratios ◽  
Dependent Rate ◽  
Mechanism And Kinetics ◽  
Temperature And Pressure ◽  
Product Branching ◽  
Kinetics Of

Ab initio CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(d,p) calculations of the C4H5O2 potential energy surface have been combined with Rice-Ramsperger-Kassel-Marcus Master Equation (RRKM-ME) calculations of temperature- and pressure-dependent rate constants and product branching ratios to...

Theoretical Study of the Benzyl + O2Reaction:  Kinetics, Mechanism, and Product Branching Ratios

2007 ◽  
Vol 111 (50) ◽  
pp. 13200-13208 ◽  
Author(s):  
Yoshinori Murakami ◽  
Tatsuo Oguchi ◽  
Kohtaro Hashimoto ◽  
Yoshio Nosaka
Keyword(s):  
Theoretical Study ◽  
Branching Ratios ◽  
Product Branching
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