Effect of O2 + O ab initio and Morse additive pairwise potentials on dissociation and relaxation rates for nonequilibrium flow calculations
作者： Marat Kulakhmetov , Michael Gallis , Alina Alexeenko
DOI: 10.1063/1.4928198
关键词: Thermodynamics 、 Non-equilibrium thermodynamics 、 Physics 、 Ab initio 、 Interatomic potential 、 Dissociation (chemistry) 、 Ab initio quantum chemistry methods 、 Shock tube 、 Morse potential 、 Enthalpy 、 Atomic physics
摘要: This work quantifies the sensitivity of O2 + O dissociation rates and relaxation to interatomic potential energy surfaces at high-enthalpy, nonequilibrium flow conditions. State-to-state cross sections are obtained by quasi-classical trajectory (QCT) calculations with two surfaces. The first is a Morse additive pairwise for O3 that constructed based on O2(3Σg−) spectroscopic measurements second double many-body expansion Varandas Pais [Mol. Phys. 65, 843–860 (1988)]. QCT compared each other shock tube measurements. It found that, temperatures between 2500 K 20 000 K, equilibrium predicted potentials agree within 12%, they bound experimental In contrast, above 10 000 ab initio about factor higher than widely used Park’s model. nonequilib...
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