Calculation of the molecular and atomic properties of selected anions in water.
The polarizability and other properties have been studied for F(-), Cl(-), Br(-), and HCOO(-) in water using a combined quantum chemical statistical mechanics simulation model that explicitly takes into account the Pauli repulsion as well as the electrostatic coupling between the QM system and the classical surroundings. It is shown that the surrounding molecules significantly reduce both the polarizability and the size of the anions. For the formate ions, local properties have been computed.
Department of Theoretical Chemistry, Chemical Center, Lund University, Lund, Sweden.
Asbjørn
A
Holt
Gunnar
G
Karlström
José Manuel
JM
Hermida-Ramón