Molecular-Orbital Study of the Geometry of HO2

Determination of the energy of HO2 as a function of the HO1O2 angle for fixed values of R(H–O1) and R(H–O2) has been carried out using LCAO—MO—SCF calculations on closed-shell ions. All one-electron and one- and two-center two-electron integrals used were evaluated accurately while three-center integrals were approximated. An isosceles-triangle configuration is favored by these calculations and gives a value of the ionization potential of 9.5 eV and dissociation energy of 4.4 eV, consonant with experimental results. Approximation by means of ionic calculations used here is shown to be valid for the purposes of this discussion.