𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters

✍ Scribed by Bencini, Alessandro; Totti, Federico

Book ID
120622810
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
570 KB
Volume
5
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Calculation of NMR shielding tensors bas
Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes
✍ Georg Schreckenbach; Tom Ziegler πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 253 KB πŸ‘ 2 views

This article deals with the calculation of the shielding tensor of nuclear magnetic Ε½ . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge Ε½ . including atomic orbitals GIAO is given.