Development, validation, and application of new relativistic methods for all-electron unrestricted two-component calculations of EPR parameters

In this work we have developed the method of back-transfoprmation within the Douglas-Kroll-Hess (DKH) framework, which has simplified the picture-change consistent transformation of first-order property operators in the DKH approach, making the implementation feasible. This has enabled us to implement the first all-electron scalar relativistic calculations of hyperfine coupling tensors at DKH2 level. Furthemore we have presented a general, relativistic two-component DFT approach for the unrestricted calculations of electronic g-tensors, based on DKH Hamiltonian. Additionally we have derived the expressions for the evaluation of hyperfine structurs and two-component unrestricted treatment of g-tensor within the Resolution of Identity Dirac Kohn Sham method developed by Stanoslav Komorovsky and Michal Repisky in collaboration with other members of the group of V. G. Malkin. All these approaches have been extensively validated.

Level thesis:degree_level

thesis.doctoral

Grantor dc:publisher

Universität Würzburg

Year

2006

Author dc:creator

• Malkin Ondik, Irina

Contributors dc:contributor

• Kaupp, Martin

• relativistisch
• g-Tensor
• Hyperfinekopplungskonstante
• DKH
• DKS2-RI
• relativistic
• hyperfine coupling constant
• DKS-RI

Repository record source_url

https://opus.bibliothek.uni-wuerzburg.de/frontdoor/index/index/docId/861

OAI identifier oai:identifier

oai:opus.bibliothek.uni-wuerzburg.de:861