Kosicki Maciej Bartosz, Kędziera Dariusz, Żuchowski Piotr Szymon
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University , Grudziądzka 5, 87-100, Toruń, Poland.
Department of Chemistry, Nicolaus Copernicus University , 7 Gagarin Street, 87-100 Toruń, Poland.
J Phys Chem A. 2017 Jun 1;121(21):4152-4159. doi: 10.1021/acs.jpca.7b01523. Epub 2017 May 19.
We investigate the energetics of the atom exchange reaction in the SrF + alkali-metal atom and CaF + alkali-metal atom systems. Such reactions are possible only for collisions of SrF and CaF with the lithium atoms, while they are energetically forbidden for other alkali-metal atoms. Specifically, we focus on SrF interacting with Li, Rb, and Sr atoms and use ab initio methods to demonstrate that the SrF + Li and SrF + Sr reactions are barrierless. We present potential energy surfaces for the interaction of the SrF molecule with the Li, Rb, and Sr atoms in their energetically lowest-lying electronic spin states. The obtained potential energy surfaces are deep and exhibit profound interaction anisotropies. We predict that the collisions of SrF molecules in the rotational or Zeeman excited states most likely have a strong inelastic character. We discuss the prospects for the sympathetic cooling of SrF and CaF molecules using ultracold alkali-metal atoms.
我们研究了SrF + 碱金属原子和CaF + 碱金属原子体系中原子交换反应的能量学。此类反应仅在SrF和CaF与锂原子碰撞时才有可能发生，而对于其他碱金属原子，它们在能量上是被禁止的。具体而言，我们聚焦于SrF与Li、Rb和Sr原子的相互作用，并使用从头算方法证明SrF + Li和SrF + Sr反应是无势垒的。我们给出了处于能量最低电子自旋态的SrF分子与Li、Rb和Sr原子相互作用的势能面。所得到的势能面很深，并且表现出显著的相互作用各向异性。我们预测，处于转动或塞曼激发态的SrF分子的碰撞很可能具有强烈的非弹性特征。我们讨论了使用超冷碱金属原子对SrF和CaF分子进行同情冷却的前景。
