Atomic Hyperfine-Coupling Parameters for the Transition Metals

✍ Scribed by Philip H. Rieger

• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 226 KB
• Volume: 124
• Category: Article
• ISSN: 1090-7807
• DOI: 10.1006/jmre.1996.1031

✦ Synopsis

Dipolar hyperfine-coupling parameters for transition-metal nd all 521 computed points (the tabulated wavefunctions puband (n / 1)p orbitals and isotropic hyperfine-coupling parameters lished by Herman and Skillman included every fourth point). for (n / 1)s orbitals are computed from SCF-Hartree-Fock-The modifications also included extrapolation of s-orbital Slater atomic orbitals. The parameters depend strongly on elecwavefunctions to r Å 0, using a quadratic fit to the first 20 tronic configuration, particularly on the number of d electrons, points. Computations were carried out for each of the 24 and empirical equations are presented to allow computation of the elements of groups 4-11 (IVA-IB) for the 14 configurations parameters, given an assumed configuration. ᭧ 1997 Academic Press listed in Table 1 (the SCF program failed to converge for the 3d 9 4s 1 and 3d 10 4s 1 configurations of Ni and Cu, respectively; thus for these two elements, only 13 configurations