Collision-induced dissociation cross section database for high energy O₂–O₂ collisions (up to 30 eV) is generated and published using the quasiclassical trajectory method on the singlet, triplet, and quintet spin ground state O₄ potential energy surfaces. At equilibrium conditions, these cross sections predict reaction rate coefficients that match those obtained experimentally. The main advantage of the cross section database based on ab initio computations is in the study of complex flows with high degree of non-equilibrium. Direct simulation Monte Carlo simulations using the reactive cross section databases are carried out for high enthalpy hypersonic oxygen flow over a cylinder at rarefied ambient conditions. A comparative study with the phenomenological total collision energy chemical model is also undertaken to point out the difference and advantage of the reported ab initio reaction model.

中文翻译：

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高能O2–O2碰撞的解离截面

使用准经典轨迹方法，在单重态，三重态和五重态自旋基态O ₄势能面上，生成并发布了高能O ₂ -O ₂碰撞（高达30 eV）的碰撞诱导解离截面数据库。在平衡条件下，这些横截面可预测与实验获得的反应速率系数相匹配的反应速率系数。基于从头开始的横截面数据库的主要优点计算正在研究高度不平衡的复杂流。使用反应性截面数据库进行的直接模拟Monte Carlo模拟是在稀少的环境条件下，高焓高超音速氧气在钢瓶上流动的结果。还与现象学总碰撞能量化学模型进行了比较研究，以指出所报道的从头算反应模型的差异和优势。