Relativistic pseudopotential model for superheavy elements: Applications to chemistry of eka-Hg and eka-Pbстатья
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Дата последнего поиска статьи во внешних источниках: 2 октября 2014 г.
Авторы:
Zaitsevskii A.V. ,
Van Wüllen C.,
Titov A.V.
Журнал:
Russian Chemical Reviews
Том:
78
Номер:
12
Год издания:
2009
Издательство:
Turpion - Moscow Ltd.
Местоположение издательства:
United Kingdom
Первая страница:
1173
Последняя страница:
1181
DOI:
10.1070/RC2009v078n12ABEH004075
Аннотация:
Relativistic pseudopotential approach to the electronic structure simulation of superheavy elements (SHE) compounds is presented. Advanced formulations of this approach leaving both valence and outer-core electronic shells for explicit treatment give rise to simple and efficient computational techniques ensuring highly accurate description of most chemical properties of SHE. At present, the errors due to the use of approximate methods for solving the correlation problem for a subsystem of valence electrons are much larger than those stemming from the pseudopotential approximation itself. Recent applications to the studies of the chemistry of elements 112 (eka-Hg) and 114 (eka-Pb) are reviewed; properties of these elements and their lighter homologues, Hg and Pb, are compared. © 2009 Russian Academy of Sciences and Turpion Ltd.
Добавил в систему:
Зайцевский Андрей Вениаминович