期刊
PHYSICAL REVIEW LETTERS
卷 111, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.111.087801
关键词
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资金
- U.S. Department of Energy [DE-SC0008726]
- NICS [TG-DMR120045]
- U.S. Department of Energy (DOE) [DE-SC0008726] Funding Source: U.S. Department of Energy (DOE)
The ionization potential distributions of hydrated hydroxide and hydronium are computed with the many-body approach for electron excitations with configurations generated by 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 solvent 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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