Applications of a simple molecular wavefunction. Part 9.—Floating Spherical Gaussian Orbital calculation for hydrogen peroxide

Abstract

Calculations have been made for the hydrogen peroxide molecule (HOOH) using Frost's FSGO method in which the eighteen electrons are assigned as nine pairs to nine orbitals each of which is represented by a single gaussian function. The main result is that energy minimisation leads to a calculated equilibrium configuration in which the dihedral angle between the two HOOH planes is 97.6° compared with the experimental value of 111.5°. This constitutes a considerable success for such a simple function. The calculated barrier heights (17.3 and 74.2 kJ mol^–1 for trans and cis respectively), as for ethane and other molecules, are higher than the experimental values (4.7 and 29.4 kJ mol^–1). However, the general form of the torsional potential energy curve is reproduced quite well.