Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

11-1998

Journal or Book Title

Journal of Physical Chemistry A

Volume

102

Issue

50

First Page

10430

Last Page

10435

DOI

10.1021/jp983453n

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.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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