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

Loibl, Stefan (2015) Development of local correlation methods for the calculation of molecular magnetic properties. PhD, Universität Regensburg.

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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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Item type:Thesis of the University of Regensburg (PhD)
Date:19 January 2015
Referee:Prof. Dr. Martin Schütz
Date of exam:9 May 2014
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Keywords:quantum chemistry, ab initio methods, magnetic properties, GIAO, density fitting, local correlation methods, NMR shielding tensors, magnetizability tensors, rotational g tensors
Dewey Decimal Classification:500 Science > 530 Physics
500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:30106
Owner only: item control page

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