کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377141 | 1504336 | 2006 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the calculations of the nuclear shielding constants in small water clusters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: On the calculations of the nuclear shielding constants in small water clusters On the calculations of the nuclear shielding constants in small water clusters](/preview/png/5377141.png)
چکیده انگلیسی
The comparative study of the calculated ab initio 17O and 1H shielding constants for water clusters (H2O)n, n = 2-6, 12 and 17, is presented. The comparison of different methods and the convergence of a basis set size were analyzed to enable the choice of the most efficient method of calculations. DFT(B3LYP)/aug-cc-pCVDZ calculations of shielding constants were performed for all clusters under the study. The correlation of the changes in the 1H shielding constants on intra- and intermolecular distances was observed. The changes of the 17O shielding constants depend strongly on the cluster size and its hydrogen-bonding topology. The largest shift (â76.2 ppm) was found for the central oxygen atom surrounded by two hydration shells in the largest water cluster, (H2O)17. The interaction-induced changes in the 17O shielding constants are found to be non-additive.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 323, Issues 2â3, 21 April 2006, Pages 218-230
Journal: Chemical Physics - Volume 323, Issues 2â3, 21 April 2006, Pages 218-230
نویسندگان
Hubert Cybulski, Joanna Sadlej,