Ab initio study of the ground and lower-lying excited electronic states of CoF2, CoCl2, CoBr2 and CoI2

摘要: The ground and lower-lying excited electronic states of CoX2 (X = F, Cl, Br, I) were investigated systematically by ab initio methods. complete active space self-consistent field (CASSCF) multiconfigurational quasi-degenerate second-order perturbation (MCQDPT2) levels theory employed. It was concluded that the dynamic electron correlation has to be taken into account in prediction properties for such molecules. According results MCQDPT2 calculations, all molecules have linear equilibrium configuration 4Δg state. bond lengths r e(Co−X), force constants harmonic vibrational frequencies calculated states. Renner effect bending vibrations estimated very small.