کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9588649 | 1506644 | 2005 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Solvation dynamics in water investigated by RISM/mode-coupling theory
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The reference interaction site model (RISM) theory combined with the generalized Langevin/mode-coupling theory (MCT) is applied to the investigation of solvation dynamics in water. The dynamic response function SS(t) which measures the energy relaxation of the system is calculated with different model solutes. The RISM-MCT framework recently presented by Yamaguchi and coworkers [J. Chem. Phys., 117 (2002) 2216; Mol. Phys., 101 (2003) 1211] is shown to be applicable well to the realistic description of solvation dynamics. SS(t) initially relaxes with a Gaussian decay followed by an overdamping oscillation with the time period of 30 fs. As the multiplicity of the solute pole is increased, the magnitude of the SS(t) damping becomes smaller and relaxation gets slower.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 119, Issues 1â3, 15 May 2005, Pages 63-66
Journal: Journal of Molecular Liquids - Volume 119, Issues 1â3, 15 May 2005, Pages 63-66
نویسندگان
Katsura Nishiyama, Tsuyoshi Yamaguchi, Fumio Hirata, Tadashi Okada,