کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591335 | 1507013 | 2005 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Liu-Parr-Nagy analysis on density functional theory calculations of spin densities in first-row atoms and diatomic hydrides
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The Liu-Parr-Nagy (LPN) analysis was applied to the spin density at a nucleus Ïs(0), for the first row atoms from carbon to fluorine and the diatomic hydrides, CH, NH, and OH. The LPN Ïs(0) values for these radicals, were obtained with ab initio UHF and DFT calculations. In the DFT calculations, several fundamental exchange- and correlation-functionals were used with their combined or non-combined forms. Furthermore, various basis sets were also used. It can be shown that the LPN analysis presents the clear information to understand the differences of the Ïs(0) values among the employed functional forms, and among basis sets.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 722, Issues 1â3, 2 May 2005, Pages 169-183
Journal: Journal of Molecular Structure: THEOCHEM - Volume 722, Issues 1â3, 2 May 2005, Pages 169-183
نویسندگان
Kenji Morihashi, Yasuyo Shimodo, Osamu Kikuchi,