Forward–backward propagation in the mixed quantum–classical theory for the collisional energy transfer

A method of forward–backward propagation is incorporated into the mixed quantum–classical theory for calculations of the collisional energy transfer and ro-vibrational energy flow in a molecule+quencher encounter. This permits to avoid unphysical behavior of the energy transfer function in the range of large impact parameters. A case study is presented on stabilization of the metastable states of ozone in collisions with Ar bath gas.

一种前向 - 后向传播方法被纳入混合量子 - 经典理论中，用于计算分子 + 猝灭剂碰撞中的碰撞能量转移和振转能流。这使得能够避免能量转移函数在大碰撞参数范围内的非物理行为。给出了一个关于臭氧亚稳态在与氩浴气碰撞中稳定化的案例研究。