Ab initio state-specific N2 + O dissociation and exchange modeling for molecular simulations.
作者： Han Luo , Marat Kulakhmetov , Alina Alexeenko
DOI: 10.1063/1.4975770
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摘要: Quasi-classical trajectory (QCT) calculations are used in this work to calculate state-specific N2(X1Σ)+O(3P)→2N(4S)+O(3P) dissociation and N2(X1Σ)+O(3P)→NO(X2Π)+N(4S) exchange cross sections rates based on the 13A″ 13A′ ab initio potential energy surface by Gamallo et al. [J. Chem. Phys. 119, 2545–2556 (2003)]. The consider translational energies up 23 eV temperatures between 1000 K 20 000 K. Vibrational favoring is observed for reaction at whole range of collision around limit. For same energy, v = 30 4 6 times larger than those ground state. has an effective activation that dependent initial rovibrational level, which different from reaction. In addition, have a maximum when total (TCE) approaches energy. generat...
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