Abstract
Abstract A MRD CI procedure has been used to calculate several electronic states of the hydroperoxyl radical. The basis set is of double-zeta plus polarization quality augmented with s- and p-type bond and Rydberg functions. The vertical excitation energies of the lowest eight doublet and six quartet states are reported. Oscillator strengths for transitions form the ground to upper doublet states were calculated. A cut of the potential energy surfaces along the OOH fragmentation pathway is used to discuss the mechanisms of HO 2 photodissociation below 6.4 eV. Arguments are presented which indicate O( 1 D) rather than O( 3 P) is the primary dissociation product, and so support the experimental findings rather than theory in the conflict raised earlier on this matter. Ostensibly the dissociation proceeds diabatically on the surface of the initially populated 2 A″(1a″ → 2a″) state yielding OH(X 2 II) + O( 1 D).
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