Quantum chemical calculation of S 2O 2−8, SO 42− and SO 4− [rad] by INDO/ 2 method

Abstract

Electron density distribution on atomic bonds SO and OO in persulphate ion for two different -OO- bond lengths −1.5 and 2.0Å using INDO/ 2 method with parameters proposed by Pople on the BESM-6 computer have been calculated. The results of the calculations show that the electron density is lowest on -OO- bond, which is in accordance with experimental data. The calculations based on the assumption that d -oo- » ∞ lead to the conclusion that the homolytic cleavage of -OO- bond in S 2O 2− 8 ion is more probable.