Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Restricted-unrestricted density functional theory for hyperfine coupling constants: vanadium complexes
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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
Show others and affiliations
(English)Manuscript (preprint) (Other academic)
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-25044OAI: oai:DiVA.org:kth-25044DiVA: diva2:355268
Note
QC 20101006Available from: 2010-10-06 Created: 2010-10-06 Last updated: 2010-11-03Bibliographically approved
In thesis
1. Application and development of quantum chemical methods. Density functional theory and valence bond theory
Open this publication in new window or tab >>Application and development of quantum chemical methods. Density functional theory and valence bond theory
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:nbn:se:kth:diva-25033 (URN)978-91-7415-633-1 (ISBN)
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
2. Theoretical studies on molecular magnetic properties
Open this publication in new window or tab >>Theoretical studies on molecular magnetic properties
2010 (English)Licentiate thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: US-AB, 2010. 39 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2010.16
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-25887 (URN)978-91-7415-718-5 (ISBN)
Presentation
2010-09-17, RB15 AlbaNova, Stockholm, 12:50 (English)
Opponent
Supervisors
Note
QC 20101103Available from: 2010-11-03 Created: 2010-11-03 Last updated: 2011-11-23Bibliographically approved

Open Access in DiVA

No full text

Authority records BETA

Vahtras, OlavÅgren, Hans

Search in DiVA

By author/editor
Chen, XingYing, FumingRinkevicius, ZilvinasVahtras, OlavÅgren, Hans
By organisation
Theoretical Chemistry
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 58 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf