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https://irlib.pccu.edu.tw/handle/987654321/20907
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| Title: | Reaction mechanisms and kinetics for diazomethyl radical with NO: A computational study |
| Authors: | Chen, HL (Chen, Hui-Lung)
Jian, RC (Jian, Ruei-Ching)
Tsai, CT (Tsai, Chiitang) |
| Contributors: | 化學系 |
| Keywords: | PRODUCT BRANCHING RATIOS
DENSITY-FUNCTIONAL THERMOCHEMISTRY
REACTION COORDINATE FRAMEWORK
TRANSITION-STATES
AB-INITIO
TEMPERATURE
CNN
PHOTODISSOCIATION
IMPLEMENTATION
DISSOCIATIONS |
| Date: | 2010-09 |
| Issue Date: | 2011-12-09 10:56:16 (UTC+8) |
| Abstract: | 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. |
| Appears in Collections: | [Department of Chemistry & Graduate Institute of Applied Chemistry ] journal articles
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