Ab initio study of Hg-Hg and E112-E112 van der Waals interactionsстатья
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Дата последнего поиска статьи во внешних источниках: 2 октября 2014 г.
Авторы:
Petrov A.N.,
Mosyagin N.S.,
Titov A.V.,
Zaitsevskii A.V. ,
Rykova E.A.
Журнал:
Physics of Atomic Nuclei
Том:
72
Номер:
3
Год издания:
2009
Издательство:
Pleiades Publishing, Ltd
Местоположение издательства:
Road Town, United Kingdom
Первая страница:
396
Последняя страница:
400
DOI:
10.1134/S1063778809030028
Аннотация:
The ground electronic state of the eka-mercury dimer (E1122) was studied within the model of generalized relativistic effective core potentials. A combined procedure based on describing correlation effects by the scalar relativistic coupled-cluster method and on taking into account spin-dependent interactions by means of density-functional theory was used in the calculations. A high accuracy of this approach was confirmed by the results of similar calculations for the mercury dimer. It was found that the bond length is nearly 0.4 Å shorter in E1122 than in Hg2 and that the dissociation energy of the former is approximately twice as high as that of the latter dimer. © 2009 Pleiades Publishing, Ltd.
Добавил в систему:
Зайцевский Андрей Вениаминович