Systematic study of the lowest energy states of Pd, Pd2, and Pd3 Academic Article uri icon


  • A systematic study has been carried out for the determination and characterization of the lowest states of Pd, Pd2, and Pd3 using some of the best ab initio tools available at present (conventional and DFT). Full electron ab initio calculations using the HF, MP2, MP3, MP4, and QCI methods were compared with DFT methods using several gradient-corrected functionals as well as the hybrid B3LYP functional that performed very well for the energetics studies of these small clusters. A suitable basis set has been found to perform considerably well with palladium atoms, another of double- quality has been found insufficient to reproduce basic characteristics of the smallest palladium clusters. The results indicate that the ground state for Pd is a singlet. The dimer is a triplet; however, it is very difficult to ascertain due to the closeness between singlet and triplet states (0.9 kcal/mol). The trimer ground state was found to be a triplet with a separation from the lowest singlet of 3.2 kcal/mol. The lowest triplet and singlet of Pd3 were practically equilateral triangles. 1997 John Wiley & Sons, Inc.

published proceedings

  • International Journal of Quantum Chemistry

author list (cited authors)

  • Seminario, J. M., Zacaras, A. G., & Castro, M.

citation count

  • 47

complete list of authors

  • Seminario, Jorge M||Zacarías, Angélica G||Castro, Miguel

publication date

  • January 1997