کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5377018 1389377 2006 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure and dynamics of La(III) in aqueous solution - An ab initio QM/MM MD approach
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Structure and dynamics of La(III) in aqueous solution - An ab initio QM/MM MD approach
چکیده انگلیسی
Ab initio QM/MM MD simulations have allowed to clarify some of the ambiguities arising from various studies on the hydrated La(III) ion. Both nine- and ten-coordinated hydrates co-exist and interchange in a dissociative process on the nano- or even subnanosecond scale, and thus much faster than any other trivalent main group or transition metal ions. The weak ion-ligand bond (53 N/m) supplies a reasonable explanation for it. The simulation results for La(III) are also compared to those for the isoelectronic ions Cs(I) and Ba(II) obtained by the same ab initio MD procedure, leading to conclusions on the influence of central ion charge on structural and dynamic properties of hydrate complexes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 327, Issue 1, 21 August 2006, Pages 31-42
نویسندگان
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