Abstract
Complete active space MCSCF (CASSCF) followed by multireference singles+doubles CI (MRSDCI) and relativistic configuration interaction (RCI) calculations are carried out on electronic states of Pd2. Forty-one electronic states are found below the 8000–9000 cm−1 region and their spectroscopic properties are calculated. The dissociation energy of the lowest state with respect to the 3D atoms is calculated to be 2.1 eV. Relativistic and spin–orbit effects are found to be significant for the electronic states of Pd2.
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