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Cover Picture: On the Photoabsorption by Permanganate Ions in Vacuo and the Role of a Single Water Molecule. New Experimental Benchmarks for Electronic Structure Theory (ChemPhysChem 6/2013)
Author(s) -
Houmøller Jørgen,
Kaufman Sydney H.,
Støchkel Kristian,
Tribedi Lokesh C.,
Brøndsted Nielsen Steen,
Weber J. Mathias
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201390026
Subject(s) - solvatochromism , solvation , ion , molecule , electronic structure , chemistry , solvent , permanganate , absorption spectroscopy , absorption (acoustics) , chemical physics , solvent effects , computational chemistry , materials science , organic chemistry , physics , optics , composite material
In solutions the interaction of ions with solvent often changes the solute properties, which is reflected in the absorption spectrum of the solute (solvatochromism). For some ions a single water molecule has a large effect, while others only display significant changes upon full hydration. Predicting electronic spectra in the presence of solvent is still a challenge for electronic structure theory, so experimental data on prototype solute ions with and without the presence of solvent are important benchmarks. S. Brøndsted Nielsen, J. M. Weber et al. show how solvation affects the electronic spectrum of permanganate on p. 1133 .