THEORETICAL STUDY OF $CS_{2}$ POTENTIAL SURFACE
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Date
1983
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Ohio State University
Abstract
The surface for dissociation of $CS_{2}$ to CS + S has been studied using ab initio MCSCF methods. Gaussian DZ+P basis sets were used, producing a ground state energy of -833.080247 for a 61 reference MCSCF wavefunction. The calculated dissociation energy, 4.38 eV, is in good agreement with experiment, 4.46 eV.
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Author Institution: Department of Chemistry, The Ohio State University