POTENTIAL CURVES AND AVOIDED CROSSINGS FOR THE CuF MOLECULE

Author Institution: Department of Chemistry, The Ohio State UniversityAlthough the CuF spectrum has been assigned, there is more analysis to be done of the interaction of states and their behavior as the molecule dissociates. Potential energy curves have been computed from configuration interaction calculations that include spin-orbit coupling. Core and spin-orbit potentials were used on both atoms along with an optimized (6s5p5d/4s5p), (6s3p5d/2s3p) basis set. Calculations of the energy of the ground state and several excited states were carried out at a number of internuclear distances. Symmetry was used to make the Hamiltonian matrix real and avoid complex arithmetic. The predominant spatial symmetry of each state was tracked in order to examine spin-orbit induced avoided crossings. The ground state and lower excited states show the expected ionic behavior at the equilibrium internuclear distance and the expected covalent behavior at infinite internuclear distance