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THEORETICAL STUDY OF $CS_{2}$ POTENTIAL SURFACE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/11872

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Title: THEORETICAL STUDY OF $CS_{2}$ POTENTIAL SURFACE
Creators: Diffenderfer, R. N.; Shavitt, Isaiah
Issue Date: 1983
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.
URI: http://hdl.handle.net/1811/11872
Other Identifiers: 1983-RB-07
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