Jia Dongming, Yang Yonggang
MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, China.
State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan, China.
Front Chem. 2022 Mar 16;10:857348. doi: 10.3389/fchem.2022.857348. eCollection 2022.
In this work we quantitatively study the reliability of the frozen nuclei approximation for ultrafast dynamics. Specifically we study laser excitation of HCCI from its ground state to the first electronically excited state. The population of the first excited state is obtained by both the frozen nuclei approximation and by multidimensional nuclear dynamics. Detailed comparison of the results by the two methods are performed to provide quantitative criteria for the reliability of the frozen nuclei approximation for this system.
在这项工作中，我们定量研究了超快动力学中冻结核近似的可靠性。具体而言，我们研究了均质充量压缩点火（HCCI）从基态到第一电子激发态的激光激发。通过冻结核近似和多维核动力学两种方法获得第一激发态的布居数。对这两种方法的结果进行了详细比较，以提供该系统冻结核近似可靠性的定量标准。
