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Thermochemical Nonequilibrium Modeling of Electronically Excited Molecular Oxygen

机译:电子激发分子氧的热化学非平衡建模

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The thermochemical nonequilibrium of the three lowest lying electronic states of molecular oxygen, O_2(X~3 ∑_g~-E, a~1Δ_g, b~1∑_g~+), through interactions with argon is studied in the present work. The multi-body potential energy surfaces of O_2+Ar are evaluated from the semi-classical RKR potential of O_2 in each electronic state. The rovibrational states and energies of each electronic state are calculated by the quantum mechanical method based on the present inter-nuclear potential of O_2. Then, the complete sets of the rovibrational state-to-state transition rates of O_2+Ar are calculated by the quasi-classical trajectory method including the quasi-bound states. The system of master equations constructed by the present state-to-state transition rates are solved to analyze the thermochemical nonequilibrium of O_2+Ar in various heat bath conditions. From these studies, it is concluded that the vibrational relaxation and coupled chemical reactions of each electronic state needs to be treated as a separate nonequilibrium process, and rotational nonequilibrium needs to be considered at translational temperatures above 10,000 K.
机译:通过与氩气的相互作用,研究了分子氧的三个最低电子态O_2(X〜3 ∑_g〜-E,a〜1Δ_g,b〜1∑_g〜+)的热化学不平衡。根据每个电子态下O_2的半经典RKR势来评估O_2 + Ar的多体势能面。基于O_2的当前核间电势,通过量子力学方法计算出每个电子态的振动态和能量。然后,通过包括准束缚态的准经典轨迹方法,计算出O_2 + Ar的振动状态向状态转换速率的完整集合。求解了由当前状态到状态跃迁速率构成的主方程组,以分析各种热浴条件下O_2 + Ar的热化学不平衡。从这些研究得出的结论是,每个电子态的振动弛豫和耦合化学反应需要作为一个单独的不平衡过程来对待,而旋转不平衡则需要在10,000 K以上的平移温度下考虑。

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