The ionization potential of aqueous hydroxide computed using many-body perturbation theory.

The Journal of chemical physics

PubMedID: 25053320

Opalka D, Pham TA, Sprik M, Galli G. The ionization potential of aqueous hydroxide computed using many-body perturbation theory. J Chem Phys. 2014;141(3):034501.
The ionization potentials of electrolyte solutions provide important information about the electronic structure of liquids and solute-solvent interactions. We analyzed the positions of solute and solvent bands of aqueous hydroxide and the influence of the solvent environment on the ionization potential of hydroxide ions. We used the concept of a computational hydrogen electrode to define absolute band positions with respect to vacuum. We found that many-body perturbation theory in the G0?W0 approximation substantially improves the relative and absolute positions of the band edges of solute and solvent with respect to those obtained within Density Functional Theory, using semi-local functionals, yielding results in satisfactory agreement with recent experiments.