Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal–Aqua Complexes (Ti–Cu) in Aqueous Solution
作者： Diana Yepes , Robert Seidel , Bernd Winter , Jochen Blumberger , Pablo Jaque
DOI: 10.1021/JP5012389
关键词: Density functional theory 、 Binding energy 、 Basis set 、 Atomic physics 、 Chemistry 、 Ionization energy 、 Electron configuration 、 Transition metal 、 Ion 、 Physical chemistry 、 Molar ionization energies of the elements
摘要: Photoelectron spectroscopy measurements and density functional calculations are combined to determine the lowest electron binding energies of first-row transition-metal aqua ions, titanium through copper, with 3d1 3d9 electronic configurations, in their most common oxidation states. Vertical ionization found oscillate considerably between 6.76 9.65 eV for dications 7.05 10.28 respective trivalent cations. The metal cations modeled as [M(H2O)n]q+ clusters (q = 2, 3, 4; n 6 18) surrounded by continuum solvent. performance 10 exchange–correlation functionals, two GGAs, three MGGAs, HGGAs HMGGAs, MDF10(ECP)/6-31+G(d,p) basis set is assessed 11 M–O bond distances, vertical energies, adiabatic associated reorganization free energies. We find that divalent HGGA HMGGA functionals combination 18 water model show best agr...
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