Effective Nuclear Charges for the First- through Third-Row Transition Metal Elements in Spin−Orbit Calculations
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Abstract
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.
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 102 (1998): 10430, doi:10.1021/jp983453n. Copyright 1998 American Chemical Society.