Structures of small Li(NH3)n and Li(NH3)n+ clusters (n = 1-5): evidence from combined photoionization efficiency measurements and ab initio calculations.
Structures of small Li(NH3)n and Li(NH3)n+ clusters (n = 1-5): evidence from combined photoionization efficiency measurements and ab initio calculations.
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小 Li(NH3)n 和 Li(NH3)n 团簇 (n = 1-5) 的结构：来自组合光电离效率测量和从头计算的证据。
DOI：
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发表时间：
2007
影响因子：
2.9
通讯作者：
A. Ellis
中科院分区：
文献类型：
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作者：
Tom E. Salter;A. Ellis
对小型 Li(NH3)n 团簇 (n = 1-5) 进行了光电离阈值测量，并与从头计算相结合以确定结构信息。发现每个团簇最低能量异构体的计算绝热电离能与相应的实验光电离阈值非常一致，这为计算的结构是正确的提供了证据。光电离效率曲线和计算出的绝热电离能的结合也证实了 Salter 及其同事报道的 Li(NH3)4 红外光谱的初步分配 (J. Chem. Phys. 2006, 125, 34302)；即，3 + 1 异构体没有贡献，光谱仅由 4 + 0 异构体产生。这些发现与内部溶剂化壳一致，该内部溶剂化壳在中心锂原子周围最多可容纳四个氨分子。
Photoionization threshold measurements have been carried out for small Li(NH3)n clusters (n = 1-5) and have been combined with ab initio calculations to determine structural information. The calculated adiabatic ionization energy for the lowest-energy isomer of each cluster is found to be in excellent agreement with the corresponding experimental photoionization threshold, providing evidence that the calculated structures are correct. The combination of the photoionization efficiency curve and the calculated adiabatic ionization energies also confirms the tentative assignment of the infrared spectrum of Li(NH3)4 reported by Salter and co-workers (J. Chem. Phys. 2006, 125, 34302); i.e., the 3 + 1 isomer does not contribute and the spectrum is due solely to the 4 + 0 isomer. The findings are consistent with an inner solvation shell that can hold a maximum of four ammonia molecules around the central lithium atom.