Journal or Book Title
Journal of Physical Chemistry A
The effective nuclear charges (Zeff), which are empirical parameters in an approximate spin−orbit Hamiltonian, are determined for the first- through third-row transition metal elements by using experimental results for the fine structure splittings in atomic terms. All calculations use multiconfiguration self-consistent-field (MCSCF) wave functions, whose active space includesnd and (n + 1)sp orbitals (n is the principal quantum number), with the effective core potential (ECP) basis sets proposed by Stevens et al., augmented by one set of polarization f functions. First-order or second-order configuration interaction (FOCI or SOCI) calculations were also performed in order to understand disagreements between the MCSCF results and the experimental ones.
American Chemical Society
Koseki, Shiro; Schmidt, Michael; and Gordon, Mark S., "Effective Nuclear Charges for the First- through Third-Row Transition Metal Elements in Spin−Orbit Calculations" (1998). Chemistry Publications. 353.