Theoretical study of the C6H3 potential energy surface and rate constants and product branching ratios of the C2H(Σ+2)+C4H2(Σg+1) and C4H(Σ+2)+C2H2(Σg+1) reactions

2008 ◽  
Vol 128 (21) ◽  
pp. 214301 ◽  
Author(s):  
Alexander Landera ◽  
Sergey P. Krishtal ◽  
Vadim V. Kislov ◽  
Alexander M. Mebel ◽  
Ralf I. Kaiser
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Rate Constants ◽  
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...

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
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