کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416953 | 1506897 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Augmented Gaussian basis set of double zeta valence quality for the atoms Rb and Y-Xe: Application in DFT calculations of molecular electric properties
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Augmented Gaussian basis set of double zeta valence quality plus polarization functions for the atoms Rb and from Y to Xe is presented. It was generated from the all-electron unaugmented set by addition of diffuse functions (s, p, d, and f symmetries) that were optimized for the anion ground states. From this set, density functional theory electric dipole moment and dipole polarizability for a sample of molecules were calculated and compared with theoretical and experimental values available in the literature. Our results give good agreement with experimental and benchmark values.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 948, Issues 1â3, 30 May 2010, Pages 43-46
Journal: Journal of Molecular Structure: THEOCHEM - Volume 948, Issues 1â3, 30 May 2010, Pages 43-46
نویسندگان
P.J.P. de Oliveira, C.L. Barros, F.E. Jorge, A. Canal Neto, M. Campos,