Structural Versatility and Energy Difference of Salt-Water Complex NaCl(H2O) Encoded in Cryogenic Photoelectron Spectroscopy.
Structural Versatility and Energy Difference of Salt-Water Complex NaCl(H2O) Encoded in Cryogenic Photoelectron Spectroscopy.
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DOI：
10.1021/acs.jpclett.2c01028
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发表时间：
2022-06
期刊：
影响因子：
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通讯作者：
Yuzhu Lu;C. Ning
中科院分区：
文献类型：
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作者：
Yuzhu Lu;C. Ning
弱结合的络合物通常具有多个能量差小的结构异构体。复杂的从头计算是提供不同异构体的理论结果的主要工具。相比之下，能量差的实验测定非常罕见。本文报道了一个模型络合物：盐水络合物NaCl（H_2O）的能量差测量。我们用低温光电子能谱测量了带负电荷的NaCl（H2O）配合物和中性配合物的结构异构体之间的能量差。变温光电子能谱（15-300 K）表明，带负电荷的NaCl（H_2O）和中性的NaCl（H_2O）都有三种异构体。两个较高的异构体分别为186（22）和481（48）cm-1，高于最稳定的带负电荷的异构体和123（10）和1821（24）cm-1。这些结果为弱结合配合物理论方法的发展提供了一个基准。实验技术表明，这里可以用来调查其他弱结合的多个异构体的复合物。
A weakly bound complex usually has multiple structural isomers with small energy differences. The sophisticated ab initio calculations are the main workhorse for providing theoretical results of different isomers. In contrast, the experimental determination of the energy difference is very rare. We report the energy-difference measurement of a model complex: salt-water complex NaCl(H2O). We measured the energy difference among the structural isomers of the negatively charged NaCl(H2O) complex and the neutral counterpart using cryogenic photoelectron spectroscopy. The temperature-dependent photoelectron spectra (15-300 K) revealed that the negatively charged NaCl(H2O) and the neutral counterpart both have three isomers. The two higher-lying isomers are 186(22) and 481(48) cm-1, respectively, above the most stable isomer for the negatively charged and 123(10) and 1821(24) cm-1 for the neutral. These results provide a benchmark for the development of theoretic methods of weakly bound complexes. The experimental technique demonstrated here can be employed to investigate other weakly bound complexes with multiple isomers.