# THEORETICAL STUDY OF $CS_{2}$ POTENTIAL SURFACE

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

Files Size Format View
1983-RB-07.jpg 38.90Kb JPEG image

 Title: THEORETICAL STUDY OF $CS_{2}$ POTENTIAL SURFACE Creators: Diffenderfer, R. N.; Shavitt, Isaiah Issue Date: 1983 Publisher: 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. Description: Author Institution: Department of Chemistry, The Ohio State University URI: http://hdl.handle.net/1811/11872 Other Identifiers: 1983-RB-07