K $_2$ Rb、KRb $_2$和K $_2$ Rb $_2$的结构和热化学
Structure and thermochemistry of K$_2$Rb, KRb$_2$ and K$_2$Rb$_2$
摘要：
超冷极性分子的形成和相互作用是一个活跃的研究课题。了解可能的反应路径和分子组合需要准确的研究片段和产品的能量。我们精确地计算了KRb与KRb反应生成的三聚体和四聚体以及相应的孤立原子的梯度优化基态结构和零点校正原子化能。K-${}_2$-Rb和K-Rb-${}_2$三聚体在$C_{2v}$构型下具有全局极小值，原子化能分别为6065和5931 cm ${}^{-1}$，而四聚体具有两个稳定的平面结构，分别为$D_{2h}$和$C_s$对称，原子化能分别为11131 cm ${}^{-1}$和11133 cm ${}^{-1}$.我们计算了KRb+KRb到K $_2+$ Rb $_2$反应的最小能量反应路径，发现它是无势垒的。
英文摘要：
The formation and interaction of ultracold polar molecules is a topic of active research. Understanding possible reaction paths and molecular combinations requires accurate studies of the fragment and product energetics. We have calculated accurate gradient optimized ground state structures and zero point corrected atomization energies for the trimers and tetramers formed by the reaction of KRb with KRb and corresponding isolated atoms. The K${}_2$Rb andKRb${}_2$ trimers are found to have global minima at the $C_{2v}$ configurationwith atomization energies of 6065 and 5931 cm${}^{-1}$ while the tetramer is found to have two stable planar structures, of $D_{2h}$ and $C_s$ symmetry, which have atomization energies of 11131 cm${}^{-1}$ an 11133 cm${}^{-1}$, respectively. We have calculated the minimum energy reaction path for the reaction KRb+KRb to K$_2+$Rb$_2$ and found it to be barrierless.
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