An Ab Initio Study on Four Low-lying Electronic Potential Energy Curves for Atomic Cesium and Rare Gas Pairs

作者：Kobayashi Takanori^*; Yuki Kenta; Matsuoka Leo

来源：Chemistry Letters, 2016, 45(12): 1400-1402.

DOI：10.1246/cl.160730

• Cesium and rare gas pair
• Ab initio calculation
• Potential energy curve

Using multireference configuration interaction (MRCI) calculations with single and double excitation levels, Davidson correction, and a spin-orbit (SO) effective core potential, we have developed a series of four low-lying electronic potential energy curves (PECs) for the pairs formed between a cesium atom (Cs) and a rare gas (Rg = He, Ne, Ar, Kr, and Xe). The results obtained at the MRCI level were compared with those generated at the SOCI level, which were recently reported by Blank et al. The shapes of the PECs were essentially the same when the same basis set was used. Based on this agreement, more precise PECs for Cs-Rg pairs were calculated using a larger basis set for Rg.

• 出版日期2016-12