The ab initio dipole moment and static polarizabilities of hydrogen peroxide

The dipole moment, static polarizability and hyperpolarizabilities of hydrogen peroxide, H2O2, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T). The dependence of the calculated properties on the torsional HOOH angle is discussed. At the CCSD(T)/aug-cc-pVTZ level of theory, the leading terms in the expansion of the dipole moment and mean polarizability in terms of the torsional angle are found to be 1.2062 and 15.04 au, respectively, in good agreement with experiment. The transition dipole moments between various torsional energy levels are calculated and compared with recent experimental data.