Solvent triggered change of the electron excitation route of KI in supercritical NH3

Article Abstract:

Classical molecular dynamics simulations are combined with electronic structure calculations to study the ultraviolet-spectroscopic behavior of KI contact ion pairs (CIPs) dissolved in supercritical NH3. The results have indicated that an abrupt change of the photoexcitation route of KI CIPs occur at very low solvent densities and very few NH3 solvating molecules are needed to hamper the well-known photoinduced intramolecular electron transfer seen in isolated ion pairs of alkali metal halides.

Usage, Molecular dynamics, Ultraviolet spectroscopy

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Influence of the anion on lone pair formation in Sn(II) monochalcogenides: A DFT study

Article Abstract:

The electronic structure of SnO, SnS, SnSe, and SnTe in the rocksalt, litharge, and herzenbergite structures is calculated using density functional theory. Analysis of the electronic structure shows a strong anion dependence of the Sn(II) lone pair, with the Sn(5s) and Sn(5p) states too far apart to couple directly.

Analysis, Tin compounds, Density functionals, Density functional theory, Atomic properties

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