Theoretical study of the electronic structure and barriers to rotation in H2O2 and H2S2

Abstract

Ab initio self-consistent field molecular orbital calculations of the electronic structures and barriers to internal rotation in hydrogen peroxide and hydrogen persulphide are described using bases of Gaussian type functions. To achieve good agreement with experiment, a basis including p-type functions on the hydrogen atoms is needed for hydrogen peroxide, whilst for hydrogen persulphide a smaller basis is satisfactory. The reasons for this difference are discussed.