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Revised model core potentials for third-row transition–metal atoms from Lu to Hg

2009; Elsevier BV; Volume: 476; Issue: 4-6 Linguagem: Inglês

10.1016/j.cplett.2009.06.019

1873-4448

Hirotoshi Mori, Kaori Ueno‐Noto, You Osanai, Takeshi Noro, Takayuki Fujiwara, Mariusz Kłobukowski, Eisaku Miyoshi,

Atomic and Molecular Physics

We have produced new relativistic model core potentials (spdsMCPs) for the third-row transition–metal atoms from Lu to Hg explicitly treating explicitly 5s and 5p electrons in addition to 5d and 6s electrons in the same manner for the first- and second-row transition–metal atoms given in the previous Letters [Y. Osanai, M.S. Mon, T. Noro, H. Mori, H. Nakashima, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 452 (2008) 210; Y. Osanai, E. Soejima, T. Noro, H. Mori, M.S. Mon, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 463 (2008) 230]. Using suitable correlating functions with the split-valence MCP functions, we demonstrate that the present MCP basis sets show reasonable performance in describing the electronic structures of atoms and molecules, bringing about accurate excitation energies for atoms and proper spectroscopic constants for Au2, Hg2, and AuH.