✦ LIBER ✦
Calculation of the Fermi contact term in some transition metal complexes from unrestricted Hartree—Fock molecular orbitals
✍ Scribed by G. de Brouckère; N.J. Trappeniers; C.A. Ten Seldam
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 287 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
A msterdarn, The ~et~~er~l~~s (213rir prrb!icution of ihe Vtru der Wads Fund) Received 8 May19i3 A semi-empirical unrestricted Hytree-Fock MO method has been developed for the purpose of calculating the Fermi contact term Ln trsnsition metal complexes. An application tu the systems CuCIiand hinCl:-, which exist in an NHGCL crystal doped with Cuzc or ,Mn2+, yields values which axe in reasonable agreement \vith results derived from ESR spectra.