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Density Functional Calculations of the Hydrogen Adsorption on Transition Metals and Their Alloys. An Application to Catalysis †

✍ Scribed by Romanowski, S.; Bartczak, W. M.; Wesołkowski, R.

Book ID
121187239
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
156 KB
Volume
15
Category
Article
ISSN
0743-7463

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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 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 253 KB 👁 2 views

This article deals with the calculation of the shielding tensor of nuclear magnetic Ž . 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 Ž . including atomic orbitals GIAO is given.