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dc.contributor.authorLu, X
dc.contributor.author吕鑫
dc.contributor.authorMusin, RN
dc.contributor.authorLin, MC
dc.date.accessioned2012-06-22T00:44:44Z
dc.date.available2012-06-22T00:44:44Z
dc.date.issued2000-05-03
dc.identifier.citationJ. Phys. Chem. A, 2000, 104 (21): 5141–5148zh_CN
dc.identifier.issn1089-5639
dc.identifier.urihttp://dx.doi.org/doi:10.1021/jp000464j
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/12930
dc.description.abstractThe reduction of MONO by HNO and NH3 has been investigated by means, of ab initio molecular orbital and transition-state theory (TST) calculations. The main reaction channels for the HNO + trans-MONO (cis-HONO) reactions are those proceeding via five-member ring transition states, leading to the production of NO and H2O. In the temperature range 300-1000 K, TST calculations predict an A factor of 2.25 x 10(10) cm(3) mol(-1) s(-1) (or 3.63 x 10(10) cm(3) mol(-1) s(-1)) and an apparent activation energy of 20.9 kcal/mol (or 21.9 kcal/mol) for the HNO + trans-HONO (or cis-HONO) reaction. In the NH3 + HONO system, the reaction NH3 + cis/trans-HONO --> H2NNO + H2O with barrier heights centering around 34 kcal/mol can occur at high temperatures. The reversible H-atom exchange reaction NH3 + cis-HONO double left right arrow H2NH-O(H)NO double left right arrow NH2H + cis-HONO occurs readily. The calculated rate constant for the reaction at 300 K is 1.06 x 10(6) cm(3) mol(-1) s(-1), in reasonable agreement with the experimental value of 2.2 x 10(6) cm(3) mol(-1) s(-1).zh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.titleGas-phase reactions of HONO with HNO and NH3: an ab initio MO/TST studyzh_CN
dc.typeArticlezh_CN


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