Abstract
Complete active space self-consistent field (CASSCF) followed by multi-reference singles+doubles CI (MRSDCI) which included up to 2.3 million configurations are made on eight electronic states of Pd + 3. All eight states of Pd + 3 were found to exhibit only slight Jahn-Teller distortion from ideal equilateral triangular structures. The ground state of Pd + 3 was found to be 4B 2 with near-equilateral triangle geometry. Seven excited states within 5 kcal/mol of the ground state were also found.
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