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Detailed mechanism of exchange reactions CO + N, CN + O and NO + C on the 4A″ potential energy surface at high temperatureстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 26 июня 2019 г.
- Авторы: Крупнов А.А., Погосбекян М.Ю.
- Журнал: Chemical Physics
- Том: 523
- Год издания: 2019
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 172
- Последняя страница: 178
- DOI: 10.1016/j.chemphys.2019.04.026
- Аннотация: 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.
- Добавил в систему: Погосбекян Михаил Юрьевич