کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377166 | 1504336 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach](/preview/png/5377166.png)
چکیده انگلیسی
Dynamic properties of the hydrated Pb(II) ion have been investigated by ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at Hartree Fock quantum mechanical level. Librational as well as vibrational motions of first and second shell and the bulk as well as the frequencies of rotations have been evaluated by means of velocity auto correlation functions (VACF). The time evolution of the Pb-O distances and selected O-Pb-O angles in the first shell was evaluated. A lower limit of the mean ligand residence time of water molecules in the first shell was estimated as 0.23Â ns, in the second shell a mean residence time of 5.6Â ps was observed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 323, Issues 2â3, 21 April 2006, Pages 473-478
Journal: Chemical Physics - Volume 323, Issues 2â3, 21 April 2006, Pages 473-478
نویسندگان
Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode,