Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-01-08 , DOI: 10.1016/j.cplett.2020.137094 Gao-Lei Hou , Xue-Bin Wang
The (KI)nI− and (KI)nK+ (n = 1-3) clusters were studied by quantum chemical calculations. The calculated vertical detachment energies (VDEs) of (KI)nI− are higher than those of halogen anions, thus can be classified as superhalogen anions; while the calculated vertical electron affinities (VEAs) of (KI)nK+ are lower than those of alkali metal cations, thus can be recognized as superalkali cations. The calculated VEA for (KI)K+, i.e., K2I+, agrees well with previous measurement, and the calculated VDEs for (KI)nI− were confirmed by negative ion photoelectron (NIPE) spectroscopy. Furthermore, supersalts could be formed by those superhalogens and superalkalis, and K3I3 is an example formed by K2I+ and KI2– subunits.
中文翻译:
基于碘化钾团簇的超卤素和超碱:理论计算和实验确认
的(KI)ñ我-和(KI)ñ ķ +(N = 1-3)簇由量子化学计算研究。所计算的垂直分离能量(KI)(VDES)ñ我-比卤素阴离子的高,因此可以被归类为阴离子superhalogen; 计算出的(KI)n K +的垂直电子亲和力(VEA)低于碱金属阳离子的垂直电子亲和力(VEA),因此可以识别为超碱金属阳离子。(KI)K +的计算出的VEA ,即K 2 I +,与先前的测量结果非常吻合,(KI)n I-的计算出的VDE与-由负离子光电子(NIPE)光谱证实。此外,supersalts可由本superhalogens和superalkalis和K形成3我3是用K形成的示例2我+和KI 2 -亚基。