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Application and development of quantum chemical methods. Density functional theory and valence bond theory
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2010 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis deals with two disjoint subdiciplines of quantum chemistry.  One isthe most used electronic structure method today, density functional theory(DFT), and the other one of the least used electronic structure methods,valence bond theory (VB).  The work on DFT is based on previous developments inthe department in density functional response theory and involves studies ofhyperfine coupling constants which are measured in electron paramagneticresonance experiments.  The method employed is a combination of arestricted-unrestriced approaches which allows for adequate description of spinpolarization without spin contamination, and spin-orbit corrections to accountfor heavy atom effects useing degenerate perturbation theory.  The work anvalence bond theory is a new theoretical approach to higher-order derivatives.The orbital derivatives are complicated by the fact that the wave functions areconstructed from determinants of non-orthogonal orbitals. An approach based onnon-orthogonal second-quantization in biorthogonal basis sets leads tostraightforward derivations without explicit references to overlap matrices.These formulas are relevant for future applications in time-dependent valencebond theory.

Place, publisher, year, edition, pages
Stockholm: US-AB , 2010. , v, 24 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2010:13
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-25033ISBN: 978-91-7415-633-1 (print)OAI: oai:DiVA.org:kth-25033DiVA: diva2:355206
Presentation
2010-06-14, FD-41, Roslagstullsbacken 21, AlbaNova, Stockholm, Sweden, 14:00 (English)
Supervisors
Note
QC 20101006Available from: 2010-10-06 Created: 2010-10-06 Last updated: 2010-10-06Bibliographically approved
List of papers
1. Restricted-unrestricted density functional theory for hyperfine coupling constants: vanadium complexes
Open this publication in new window or tab >>Restricted-unrestricted density functional theory for hyperfine coupling constants: vanadium complexes
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(English)Manuscript (preprint) (Other academic)
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-25044 (URN)
Note
QC 20101006Available from: 2010-10-06 Created: 2010-10-06 Last updated: 2010-11-03Bibliographically approved
2. An analytical valence bond Hessian, by means of second quantization in biorthonormal basis sets
Open this publication in new window or tab >>An analytical valence bond Hessian, by means of second quantization in biorthonormal basis sets
(English)Manuscript (preprint) (Other academic)
Identifiers
urn:nbn:se:kth:diva-25046 (URN)
Note
QC 20101006Available from: 2010-10-06 Created: 2010-10-06 Last updated: 2010-10-06Bibliographically approved

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CiteExportLink to record
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Citation style
  • apa
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  • Other locale
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Output format
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