************OWARI COMPLEX SEMINAR LVII************

Title : Relativistic calculations of NMR and EPR 
parameters

Speaker : Dr. Vladimir Malkin, DrSc.

Affiliation : Institute of Inorganic Chemistry, 
Slovak Academy of Sciences, Slovakia

Date : Wed. Nov. 20th, 15:30 pm (Almost one hour)

Place : 3th Seminar Room, Graduate School of 
Information Science

Abstract :
When going down the periodical table, EPR and NMR 
parameters are much earlier affected by 
relativistic effects than the geometry of 
molecules. While some problems can be safely 
treated by approximate relativistic approaches, 
there is still a need for fully relativistic 
calculations of magnetic resonance parameters. In 
this context, an overview of history and recent 
progress made by current and former members of our 
group in fully relativistic Dirac-Kohn-Sham 
calculations of EPR and NMR parameters will be 
reported. In particular, attention will be paid to 
higher-order spin-orbit effects. It is well known 
that second-order spin-orbit effects can often be 
important for accurate calculation of the g-tensor 
in some heavy-element compounds. Recent progress 
in two- and four-component calculations of g-tensor 
demonstrated that higher-order SO effects should be 
considered even for molecules containing rather 
light elements. The conclusions obtained are 
illustrated by numerical examples.


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