COPPER CHLORIDE: SPIN-ORBIT CI POTENTIAL CURVES
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Publisher:Ohio State University
Ab initio potential energy curves for the ground and low-lying excited states of CuCl have been calculated using relativistic effective core potentials in a spin-orbit configuration interaction study. Potential maximum and avoided crossings have been found that appear to be similar to those found in a previous study of CuF. Most of these maxima and avoided crossings are caused by the interaction of initially lower-energy bonding ionic potential curves with repulsive, covalent potential curves while some are caused by spin-orbit interactions. The presence of potential maxima could allow metastable vibrational states.""
Author Institution: Department of Chemistry, The Ohio State University
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