Highly correlated systems. Ionization energies of first row transition metals Sc--Zn

Journal Article · Tue Aug 15 04:00:00 EDT 1989 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.457005· OSTI ID:5939870

Raghavachari, K; Trucks, G W

The low-lying ionization potentials of the first row transition metal atoms Sc--Zn are calculated using fourth-order Moller--Plesset perturbation theory (MP4) and quadratic configuration interaction (QCI) techniques with large /ital spd/ and /ital spdf/ basis sets. Two ionic states have been considered for each atom yielding a total of 20 different ionization processes which we have included in this study. For Sc/sup +/--Cu/sup +/, the ionic states considered have /ital d//sup /ital n/s//sup 1/ and /ital d//sup /ital n/+1/ orbital occupations and for Zn/sup +/, the /ital d//sup 10//ital s1/ and /ital d//sup 9//ital s2/ states were studied. The MP4 method accurately reproduces the ionization potentials of Sc--Fe, but is found to be inadequate for Co--Zn. In contrast, the QCI technique performs uniformly for all ionization energies with a mean deviation from experiment of only 0.13 eV (with the /ital spdf/ basis set) after inclusion of relativistic corrections.

• Research Organization: AT T Bell Laboratories, Murray Hill, New Jersey 07974(US)
• OSTI ID: 5939870
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 91:4; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CHROMIUM
COBALT
CONFIGURATION INTERACTION
COPPER
CORRELATIONS
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ELEMENTS
IONIZATION POTENTIAL
IRON
MANGANESE
METALS
NICKEL
PERTURBATION THEORY
SCANDIUM
TITANIUM
TRANSITION ELEMENTS
VANADIUM
ZINC