Author/Authors :
Osanai، نويسنده , , You and Soejima، نويسنده , , Eiko and Noro، نويسنده , , Takeshi and Mori، نويسنده , , Hirotoshi and Mon، نويسنده , , Ma San and Klobukowski، نويسنده , , Mariusz and Miyoshi، نويسنده , , Eisaku، نويسنده ,
Abstract :
We have produced new relativistic model core potentials (spdsMCPs) for the second-row transition-metal atoms from Y to Cd treating explicitly 4s and 4p electrons in addition to 4d and 5s electrons in the same manner as for the first-row transition-metal atoms given in [Y. Osanai, M.S. Mon, T. Noro, H. Mori, H. Nakashima, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 452 (2008) 210]. Using suitable correlating functions together with the split valence MCP functions, we demonstrate that the present MCP basis sets show reasonable performance in predicting the electronic structures of atoms and molecules, bringing about accurate excitation energies for atoms and reasonable spectroscopic constants for AgH.
