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Development of local correlation methods for the calculation of molecular magnetic properties

URN to cite this document:
urn:nbn:de:bvb:355-epub-301064
Loibl, Stefan
Date of publication of this fulltext: 19 Jan 2015 13:22


Abstract (English)

In this thesis new wave function based electron correlation methods for the calculation of different magnetic properties of large molecules are presented, namely NMR shielding tensors, magnetizability tensors, and rotational g tensors. These new methods were developed at the level of local second-order Møller-Plesset perturbation theory (LMP2) and employ gauge-including atomic orbitals (GIAOs) to ...

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Translation of the abstract (German)

In dieser Arbeit werden neue wellenfunktionsbasierte Elektronen-korrelationsmethoden zur Berechnung von magnetischen Eigenschaften großer Moleküle vorgestellt. Dabei werden NMR Abschirmtensoren, Magnetisierbarkeitstensoren und Rotations-g-Tensoren behandelt. Die neuen Methoden wurden basierend auf lokaler Møller-Plesset-Störungstheorie 2. Ordnung (LMP2) entwickelt und verwenden eichinvariante ...

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