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Potassium iodide cluster based superhalogens and superalkalis: Theoretical calculations and experimental confirmation
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-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-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33是用K形成的示例2+和KI 2 -亚基。

更新日期:2020-01-09
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