화학공학소재연구정보센터
Chemical Physics Letters, Vol.497, No.4-6, 153-158, 2010
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 T-8 (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.