LCAO–SCF Computations for Hydrogen Peroxide

Abstract

SCF—LCAO wavefunction calculations with a minimal basis set were performed for H₂O₂ at a series of seven different dihedral angles, as well as for a modified form, H₂–O–O. The multicenter integrals were computed to an accuracy of about 0.00002 a.u. The internal rotation barriers obtained were 2.2 kcal/mole through the trans position and 11.8 through cis, compared with the best experimental values of 1.1 and 7.0 kcal/mole, respectively. Dipole moments, ionization energies, and electron‐distribution data were also obtained.