论文标题
四氟钙反应的四体单线势能表面
Four-body singlet potential energy surface for reactions of calcium monofluoride
论文作者
论文摘要
完整的六维出生型单元势势表面是为反应CAF + CAF $ \ rightarrow $ caf $ _2 $ _2 $ + CA构建的，该势力是使用多方面配置交互（MRCI）电子结构计算。这样计算的{\ it ab intibion}数据是通过高斯过程（GP）回归插值的。四体势能表面具有一个$ d_ {2h} $全局最小值和一个$ c_s $局部最小值，该最小值通过无障碍过渡状态连接，该状态可洞悉反应机制。该表面旨在用于理解CAF分子的超低化学。
A full six-dimensional Born-Oppenheimer singlet potential energy surface is constructed for the reaction CaF + CaF $\rightarrow$ CaF$_2$ + Ca using a multireference configuration interaction (MRCI) electronic structure calculation. The {\it ab initio} data thus calculated are interpolated by Gaussian process (GP) regression. The four-body potential energy surface features one $D_{2h}$ global minimum and one $C_s$ local minimum, connected by a barrierless transition state that lends insight to the reaction mechanism. This surface is intended to be of use in understanding ultracold chemistry of CaF molecules.
