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LCAO-Xα Calculations of Transition Metal Clusters

✍ Scribed by G. Seifert; H. Eschrig


Book ID
104549054
Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
784 KB
Volume
127
Category
Article
ISSN
0370-1972

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LCAO Xα calculations of nuclear magnetic
✍ W. Bieger; G. Seifert; H. Eschrig; G. Grossmann 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 467 KB

On the basis of the four-current density functional formalism. a method to calculate chemical shifts is developed, allowing the use of Xa wavefunctions in computations of magnetic properties of molecules First results of calculated nuclear magnetrc shielding constants and diamagnetic susceptibilitie