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

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題名:	Reaction mechanisms and kinetics for diazomethyl radical with NO: A computational study
作者:	Chen, HL (Chen, Hui-Lung) Jian, RC (Jian, Ruei-Ching) Tsai, CT (Tsai, Chiitang)
貢獻者:	化學系
關鍵詞:	PRODUCT BRANCHING RATIOS DENSITY-FUNCTIONAL THERMOCHEMISTRY REACTION COORDINATE FRAMEWORK TRANSITION-STATES AB-INITIO TEMPERATURE CNN PHOTODISSOCIATION IMPLEMENTATION DISSOCIATIONS
日期:	2010-09
上傳時間:	2011-12-09 10:56:16 (UTC+8)
摘要:	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.
顯示於類別:	[化學系所] 期刊論文

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