On the Internal Rotation Potential in H2O2

Abstract

Self‐consistent‐field calculations for the 0°, 60°, 100°, 110°, 120°, 130°, and 180° (dihedral angle) configurations of the H₂O₂ molecule are presented. A minimum basis set of Slater orbitals with Slater exponents was used in each case. Further calculations for the 0°, 120°, and 180° geometries were made with improved exponents. The energy minimum was obtained at 180° in both sets of calculations; the computed cis—trans energy differences were considerably larger than the experimental value.