Variations of structure modeling methods and Raman spectral characteristics for the iodine crystal
Автор: Yushina I.D., Bulatova L.M., Nasibullina S.E., Bartashevich E.V.
Журнал: Вестник Южно-Уральского государственного университета. Серия: Химия @vestnik-susu-chemistry
Рубрика: Физическая химия
Статья в выпуске: 3 т.7, 2015 года.
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On the example of the iodine crystal structure we have selected the optimal basis sets, allowing reproduction of interatomic distances and Raman spectral characteristics by 3D periodic Kohn-Sham calculations. Advantages of two approaches, taking into account the relativistic effect, have been compared: Effective Core Pseudopotentials and the Gaussian type basis set, constructed on the basis of the Douglas-Kroll-Hess approach. It has been shown that the latter approach not only correctly reproduce the experimentally observed geometric parameters of the iodine interactions and characteristics of Raman spectra, but also it reveals the electron density accumulation and depletion in the area of outermost valence shell of an iodine atom. That is directly illustrated by the Laplacian of electron density function.
Iodine crystal structure, halogen bond, quantum topological analysis ofelectron density, relativistic effect, raman scattering spectroscopy
Короткий адрес: https://sciup.org/147160317
IDR: 147160317
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