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Density functional theory for spin Hamiltonian parameters of azurin: ERP parameters
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-2729-0290
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-9123-8174
(English)Manuscript (Other academic)
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-7072OAI: oai:DiVA.org:kth-7072DiVA: diva2:11974
Note
QC 20100811Available from: 2007-05-11 Created: 2007-05-11 Last updated: 2010-08-11Bibliographically approved
In thesis
1. Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance
Open this publication in new window or tab >>Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. Relativistic corrections can be generated by spin-orbit interactions or by scalar relativistic effects due to high velocity electrons in the atomic core region of heavy atoms. In this work, the evaluation of nuclear magnetic resonance parameters is considered, the nuclear shielding tensor and the indirect nuclear spin-spin coupling tensor. For series of homologous compounds, it is found that both types of corrections to these parameters are increasing in size upon substitution of a constituent atom by a heavier element, but that their relative importance is system dependent. The obtained results are compatible with the ones provided by electron correlated ab initio methods, and a qualitative agreement with experimentally determined parameters is overall achieved. The methodology presented in this thesis aims to be a practical approach which can be applied in the study of molecular properties of large systems.

This thesis also addresses the calculation of hyperfine coupling constants, and evaluates a novel approach to the treatment of spin-polarization in spin restricted calculations without the spin contamination associated with spin unrestricted calculations

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. v, 51 p.
Keyword
biochemistry, molecular physics, computer science
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-4367 (URN)978-91-7178-675-3 (ISBN)
Public defence
2007-05-25, FA32, AlbaNova, Roslagstullsbacken, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20100811Available from: 2007-05-11 Created: 2007-05-11 Last updated: 2010-08-11Bibliographically approved

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Vahtras, Olav

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