************第５７回尾張コンプレックスセミナー*************
題 目： NMRおよびEPRパラメータの相対論的計算
Title ： Relativistic calculations of NMR and EPR
parameters
発 表 者： ウルジミール マルキン
Speaker ： Dr. Vladimir Malkin, DrSc.
所 属 ： スロヴァキア科学アカデミー無機化学研究所
Affiliation： Institute of Inorganic Chemistry,
Slovak Academy of Sciences, Slovakia
日 時： １１月２０日（水）午後３時３０分〜（約１時間）
Date ： Wed. Nov. 20th, 15:30 pm (Almost one hour)
場 所： 情報科学研究科３階演習室
Place : 3F Seminar Room, Graduate School of
Information Science
内 容：
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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