Nonempirical LCAO MO SCF and CI Studies of the Low Lying Electronic State of the HOO Radical

Abstract

Nonempirical LCAO MO SCF and configuration interaction calculations are reported for the ground state and the low lying ²A′ state of HO₂. The first excited ²A′ state of HO₂ is found to be approximately 17 kcal above the ground state. The correlation diagram for the reaction $\mathrm{H}+{\mathrm{O}}_2\rightleftharpoons \mathrm{OH}+\mathrm{O}$ and the importance of the low lying ²A′ state of HO₂ are discussed.