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Application of molecular orbital theory to transition-metal complexes. Calculation of enthalpies of activation for dissociative processes

✍ Scribed by McKinney, Ronald J.; Pensak, David A.


Book ID
126130365
Publisher
American Chemical Society
Year
1979
Tongue
English
Weight
736 KB
Volume
18
Category
Article
ISSN
0020-1669

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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.