Quantum mechanical simulation of the direct mechanism for exchange reaction СО + N2O <-> СO2+N2

The paper studies exchange processes between carbon monoxide and nitrogen oxide CO+N2O <-> СO2+N2 resulting in the formation of CO2. The methods of quantum mechanics are used to obtain transition states, vibrational frequencies and reaction paths, and their key energy characteristics. The rate constants of forward and backward reactions were calculated within the framework of the transition state theory. The critical review of the available experimental data was performed by comparison with DFT calculation results. Their approximations are presented in the form of Arrhenius in a wide temperature range of 300 to 2500 K.

quantum mechanics, transition state theory, exchange reactions, rate constant

Volume 19, issue 2, 2018 year

Квантово-механическое моделирование прямого механизма обменной реакции СО + N2O <-> СO2+N2

Проведено исследование обменного процесса между угарным газом и оксидом азота CO+N2O <-> СO2+N2, приводящим к образованию СO2. Методами квантовой механики получены переходные состояния, частоты колебаний и пути реакции, а также их ключевые энергетические характеристики. В рамках теории переходного состояния были рассчитаны константы скоростей прямых и обратных реакций. Проведен критический анализ имеющихся в литературе экспериментальных данных на основе сравнения с результатами DFT расчетов. Рекомендуемые константы скорости представлены в обобщенной форме Аррениуса в широком диапазоне температур 300-2500 K.

квантово-механические моделирование, теория переходного состояния, обменная реакция, константа скорости

Volume 19, issue 2, 2018 year

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