超冷分子与精密测量、量子计算和量子通讯等诸多应用领域密切相关，因此近年来分子体系的冷却引起了人们的广泛关注。然而由于内态结构的复杂性，分子体系的激光冷却十分困难，目前仅有极少数分子实现了激光冷却。我们拟使用包含旋轨耦合效应的高精度从头算和非绝热动力学方法研究一系列分子的激光冷却可行性，寻找新的适合激光冷却的体系，提出中性分子平动冷却和分子离子内态冷却的机制，并设计检测分子体系冷却效果的方案。研究结果对于揭示激光冷却过程的本质特征, 解释和指导实验，获得对激光冷却机理的新认识具有重要的意义。

Owing to the exciting potential applications of ultracold molecules and molecular ions in many fields, developing new cooling schemes has attracted great interests in recent years. However, the successful direct laser cooling has been achieved in only a few neutral and charged molecules. In fact, although laser cooling of atomic systems is nowadays a rather well-established experimental technique, many nonmetal atoms can not be cooled to the ultracold regime. We plan to choose a series of molecular systems as our research objects. Direct laser cooling of them will be investigated by using highly accurate ab initio and dynamical calculations including the spin–orbit coupling and non-adiabatic effects.The research results will have great importance in revealing the essential characteristics of the laser cooling processes, guiding experiments and acquiring novel insights in the laser cooling.mechanisms.