Abstract
Energies along the planar symmetric (C 2v) and planar assymetric (C s paths to molecular dissociation of the ground state thiocarbonyl halides, F 2CS and Cl 2CS, together with their transition state geometries, have been calculated by ab initio SCF MO methods using the STO-3G and 4-31G basis sets. For comparison, results on H 2CS at similar levels of calculation are also included in this report. In addition, the 4-31G ** basis set has been employed to predict the geometries of the ground state species and the endothermicities of their free radical dissociations. The results of experiments in which the lowest excited singlet states of these molecules have been photoexcited are interpreted in light of these calculations. Thermodynamic data for both molecular and free radical dissociations are evaluated and discussed.
Published Version
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