کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5391228 | 1505173 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Accurate modeling of complex systems relies on a correct description of van der Waals interactions. To understand their performance, we have examined six density functionals (B3LYP, TPSS, HCTH407, PW91, PBE1PBE and B971) and the MP2 method for their ability to predict binding energies and separations for 28 van der Waals dimers, involving dispersion, dipole-induced dipole, dipole-dipole and hydrogen-bonded interactions. The accuracy of all methods improves nearly monotonically with increasing strength of interactions. Of the functionals tested, counterpoise-corrected B971/6-311++G(3df, 3pd) has the best overall performance for binding energies, with a mean absolute percent error of 29.9% compared to 18.4% for MP2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 419, Issues 4â6, 26 February 2006, Pages 333-339
Journal: Chemical Physics Letters - Volume 419, Issues 4â6, 26 February 2006, Pages 333-339
نویسندگان
Erin R. Johnson, Gino A. DiLabio,