Olga Malkina and Vladimir Malkin

Olga Malkina: "Is there anything interesting about the DSO contribution to NMR spin-spin couplings?"

Vladimir Malkin: " Calculations of the EPR g-tensor in the framework of two- and four-component HF and DFT approaches"

This is a joint seminar between Oslo and Tromsø in room V205 (Oslo) and ROOM #1.441 (LEVEL 4) Teorifagbygget, House 1 (Tromsø).

The seminars alternate beetween our two Universities and is broadcasted by video to the other place.

 

Olga Malkina: "Is there anything interesting about the DSO contribution to NMR spin-spin couplings?"

In the non-relativistic picture there are four contributions to NMR indirect spin-spin couplings: Fermi-contact (FC), spin-dipolar (SD), paramagnetic spin-orbit (PSO), and diamagnetic spin-orbit (DSO). The Fermi-contact term is usually considered as the most important and interesting among them. Numerous articles and reviews are devoted to the analysis of this contribution. In contrast to FC, the DSO contribution is commonly looked upon as insignificant and not deserving attention. However, a striking counterexample has been found recently. This talk will be devoted to unexpected features of the DSO contribution and their consequences for interpretation of NMR experiments.


Vladimir Malkin: " Calculations of the EPR g-tensor in the framework of two- and four-component HF and DFT approaches"

A short report on the implementation of a method for calculation of the g-tensor in the framework of the unrestricted two- and four-component Hartree-Fock and DFT relativistic approaches based on the Kramers pair formalism will be presented. This implementation allows us to analyze problems that arise when the g-tensor is calculated via Kramers pairs in the unrestricted framework. In particular we discuss a new phenomenon that we called “energy anisotropy” – dependence of the total energy of an “effective doublet” system on the “effective spin” orientation in the absence of an external magnetic field. Consequences of this phenomenon for interpretation of EPR experimental spectra as well as for quantum chemical calculations of EPR parameters are discussed.

Published Nov. 22, 2016 11:46 AM - Last modified Nov. 22, 2016 11:46 AM