New Path to “Prompt NO”: CH + N2 ? H + NCN studied by ab initio MO and Statistical Theory Calculations
M.C. Lin, Emory University
The result of our recent high-level ab initio molecular orbital calculation reveals that the CH + N2 reaction occurs primarily over the spin-allowed doublet ground electonic potential energy surface producing H + NCN, instead of the commonly assumed spin-forbiddened HCN + N products proposed by Fenimore in 1971. In this talk, the detailed PES of the HCN2 system will be discussed and the predicted rate constant for NCN formation from CH + N2 will be presented.