SCF Xα DW nuclear magnetic screening tensor calculationsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Авторы:
Malkin V.G.,
Zhidomirov G.M.
Журнал:
Journal of Structural Chemistry
Том:
29
Номер:
5
Год издания:
1989
Издательство:
Maik Nauka/Interperiodica Publishing
Местоположение издательства:
Russian Federation
Первая страница:
684
Последняя страница:
687
DOI:
10.1007/BF00748140
Аннотация:
Calculations have been performed on the nuclear magnetic screening tensors for molecules via perturbation theory and the Xα DW method, and a comparison is made with results from other methods. Although the absolute errors in the σμυ for the molecules are appreciable, the relative errors in determining the NR chemical shifts are much less (see for example, the shift for CO relative to CH4), which is a hopeful factor leading one to expect that Xα DW can be widely used in analyzing NMR spectra. At the same time, Xα DW can closely reproduces the σμυ anisotropy, which is particularly important for compounds such as V2O5 or its derivatives, which show very large anisotropy in the magnetic screening tensors. © 1989 Plenum Publishing Corporation.
Добавил в систему:
Жидомиров Георгий Михайлович