State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China and School of Chemical Sciences, University of Chinese Academy of Sciences, Beijing 100049, People's Republic of China.
Department of Chemistry, University of British Columbia, Vancouver, British Columbia, V6T 1Z1, Canada.
Phys Rev Lett. 2018 Apr 6;120(14):143401. doi: 10.1103/PhysRevLett.120.143401.
Because the de Broglie wavelength of ultracold molecules is very large, the cross sections for collisions of molecules at ultracold temperatures are always computed by the time-independent quantum scattering approach. Here, we report the first accurate time-dependent wave packet dynamics calculation for reactive scattering of ultracold molecules. Wave packet dynamics calculations can be applied to molecular systems with more dimensions and provide real-time information on the process of bond rearrangement and/or energy exchange in molecular collisions. Our work thus makes possible the extension of rigorous quantum calculations of ultracold reaction properties to polyatomic molecules and adds a new powerful tool for the study of ultracold chemistry.
由于超冷分子的德布罗意波长非常大，因此超低温下分子碰撞的截面始终通过与时间无关的量子散射方法来计算。在这里，我们报告了首例用于超冷分子反应散射的精确的含时波包动力学计算。波包动力学计算可应用于具有更多维度的分子体系，并提供分子碰撞中键重排和/或能量交换过程的实时信息。因此，我们的工作使得将超冷反应特性的严格量子计算扩展到多原子分子成为可能，并为超冷化学研究增添了一种新的强大工具。
