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Quantal treatment of O_2-Ar vibrational relaxation at hypersonic temperatures

机译：高超声速O_2-Ar振动弛豫的量子处理

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An investigation of rotational and vibrational relaxation in O_2—Ar collisions is carried out using the multi-configuration time-dependent Hartree and quasiclassical trajectory methods. The vibrational relaxation times are compared with the new highly accurate experimental data provided by the experimental group in Stanford University in the range of temperatures between 1000 and 7,000 K. Atom-diatom collisions are simulated as the first step in developing the aerothermodynamics models based on first principles. The relaxation times obtained via quantum approach demonstrate very good agreement the experimental measurements conducted in shock tube facilities. At the same time, the quasiclassical simulation fails to predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of thermochemical models should be a combination of quantum and quasi-classical approaches.
机译：研究了O_2-Ar碰撞中旋转弛豫和振动弛豫的过程，采用了多种时间相关的Hartree和准经典轨迹方法。将振动弛豫时间与斯坦福大学实验组在1000至7,000 K之间温度范围内提供的新的高精度实验数据进行了比较。模拟原子-硅藻碰撞是开发基于第一原理的空气热力学模型的第一步原则。通过量子方法获得的弛豫时间表明，在激波管中进行的实验测量结果非常吻合。同时，准经典模拟无法预测温度低于3000 K时的振动非弹性转变速率。这种观察结果和采用的方法的计算成本表明，下一代热化学模型应该是量子和准经典的组合方法。

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