|
|||||
|
|
DFT calculations of the intermediate and transition state in the oxidation of NO by oxygen in the gas phase |
|
| Authors: | I. I. Zakharov B. F. Minaev |
| Affiliation: | (1) Volodymyr Dal’ East Ukrainian National University, Technological Institute, Prospekt Radyans’kii, 59a, Severodonets’k, 93400, Lugans’ka Oblast’, Ukraine;(2) Bohdan Khmel’nitskii Cherkasy National University, Bul’var Shevchenko, 81, Cherkasy, 18031, Ukraine |
| Abstract: | The B3LYP density functional method using the extended basis set 6-311++G(3df) was used to calculate the stationary points along the reaction coordinate 2NO + O2 → 2NO2. The results of the calculation were compared with the reported physicochemical characteristics of this reaction. The origin of the barrierless activation of the oxygen molecule and driving force for the spontaneous oxidation of NO were examined. |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |