THE COMPUTED PHOTOLYSIS SPECTRUM AND PRODUCTS OF Cl00.
Jawed A. Jafri, Donald H. Phillips, Byron H. Lengsfield, Charles W. Bauschlicher · The Knowledge Bank (The Ohio State University) · 1979
The potential energy surfaces of the valence $^{2}A^{\\prime}$ and $^{2}A^{\\prime}$ are presented along with the oscillator strengths for the transitions from the $X[^{2}A^{\\prime\\prime}]$ state to the excited states. The potential energy Surfaces and oscillator strengths are from an MCSCF-CI investigation. The investigations are intended to determine the importance of photolysis of Cl00 in the atmospheric chemistry of chlorine. Only one electronic absorption band has been experimentally observed for Cl00. Although it is assumed that the upper state for the observed transition is dissociative, the products have not been determined experimentally. The computed energy surfaces, properties, and nature of the states will be discussed for the four lowest energy states of each symmetry. The calculations were carried out using a tunable zeta valence basis supplemented by bond centered s and p polarization functions. The Cl treatment utilized a multi-configuration reference wave function and cumulative threshold selection. The effects of forced retention of single, [spatial] excitations from principal configurations will be described.