کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395383 | 1505662 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effects of the self-interaction error in Kohn-Sham calculations: A DFTÂ +Â U case study on penta-aqua uranyl(VI)
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Effects of the self-interaction error in Kohn-Sham calculations: A DFTÂ +Â U case study on penta-aqua uranyl(VI) Effects of the self-interaction error in Kohn-Sham calculations: A DFTÂ +Â U case study on penta-aqua uranyl(VI)](/preview/png/5395383.png)
چکیده انگلیسی
Using the LCGTO-DFTÂ +Â U methodology, we analyze the potential effect of self-interaction artifacts in standard Kohn-Sham (KS) density functional calculations on geometries, vibrational frequencies, and bonding for the example of the uranyl (VI) dication, both without and with explicit aqua ligands. We attribute the bent structure of the uranyl moiety in the penta-aqua complex to the limited accuracy of the Coulomb interaction of the U 5f orbitals afforded by common local or gradient-corrected exchange-correlation functionals. In particular, with scalar relativistic, all-electron Douglas-Kroll-Hess calculations we demonstrate that the distorted geometry of the uranyl penta-aqua complex is essentially rectified by the inclusion of a small positive on-site repulsion parameter, Ueff, for the 5f shell of the uranium atom.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 337-343
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 337-343
نویسندگان
Raghunathan Ramakrishnan, Alexei V. Matveev, Notker Rösch,