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.
|Number of pages||7|
|Journal||The Journal of Chemical Physics|
|State||Published - 1966|