Ab initio studies of ionization potentials of hydrated hydroxide and hydronium
Permanent link to this recordhttp://hdl.handle.net/20.500.12613/5946
MetadataShow full item record
AbstractThe 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. © 2013 American Physical Society.
Citation to related workAmerican Physical Society (APS)
Has partPhysical Review Letters
ADA complianceFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact firstname.lastname@example.org