Reaction mechanisms and kinetics for diazomethyl radical with NO: A computational study

For the reaction between HCNN and NO, quantum-chemical calculations were performed at the level CCSD(T)/aug-cc-PVQZ//B3LYP/6-311++G(3df,2p), in conjunction with VTST and RRKM theory. Our results indicate that two favorable paths involve the formation of HNCO + N(2) (P2) and of HCNO + N(2) (P4). The predicted total rate coefficient, k(total), at Ar pressure 760 torr is represented with an equation: k(total) = 3.88 x 10 (8)T (0.69) exp(-0.58 kcal mol (1)/RT) at T = 298-3000 K, in units of cm(3) molecule (1)s (1). These results may be used for applications of combustion modeling. (c) 2010 Elsevier B. V. All rights reserved.