Detailed mechanism of exchange reactions CO + N, CN + O and NO + C on the 4A″ potential energy surface at high temperatureстатья

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Дата последнего поиска статьи во внешних источниках: 26 июня 2019 г.

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[1] Крупнов А. А., Погосбекян М. Ю. Detailed mechanism of exchange reactions co + n, cn + o and no + c on the 4a″ potential energy surface at high temperature // Chemical Physics. — 2019. — Vol. 523. — P. 172–178. The mechanism of exchange reactions CO(X1Σ+)+N(4S)↔CN(X2Σ+)+O(3P), CO(X1Σ+)+N(4S)↔ NO(X2Π)+C(3P), CN(X2Σ+)+O(3P)↔NO(X2Π)+C(3P) occurring under the conditions of entry into the Mars atmosphere was investigated on the basis of DFT modeling 4A” potential energy surface. Reaction paths, transition states, intermediate complexes and the corresponding vibration frequencies and energy characteristics were found via calculation of the potential energy surface for the system under consideration. It is shown that the mechanisms of all reactions are multistage, and pass through the formation of several sequential intermediate complexes. The rate constants of the studied reactions were calculated in a wide range of temperatures and compared with the available experimental data. [ DOI ]

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