화학공학소재연구정보센터
Chemical Physics Letters, Vol.463, No.1-3, 230-234, 2008
Revised model core potentials for second-row transition metal atoms from Y to Cd
We have produced new relativistic model core potentials (spdsMCPs) for the second-row transitionmetal 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. (c) 2008 Elsevier B.V. All rights reserved.