THEORETICAL STUDY OF $CS_{2}$ POTENTIAL SURFACE

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1983

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Ohio State University

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The surface for dissociation of CS2 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

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http://hdl.handle.net/1811/11872

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989