水合氢氧化物和水合氢离子电离势的从头算研究
Ab initio studies of ionization potentials of hydrated hydroxide and hydronium
摘要：
用多体方法计算了氢氧化物和水合氢离子的电离势分布，电子激发构型由{ \it ab initio}分子动力学产生。实验结果得到了很好的再现，并与分子激发态密切相关。在稳定构型中，电离势主要受第一溶剂化层内水分子的扰动。另一方面，在质子转移过程中，电子激发在质子接收复合物和质子供给复合物上都是离域的，这使得两种水合离子的激发能发生移动，光谱变宽。
英文摘要：
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well reproduced and found to be closely related to the molecular excitations. In the stable configurations, the ionization potential is mainly perturbed by water molecules within the first solvation shell. On the other hand, electron excitation is delocalized on both proton receiving and donating complex during proton transfer, which shifts the excitation energies and broadens the spectra for both hydrated ions.
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