کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418597 | 1506960 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Solvent reorganization energy of electron transfer by a modified ellipsoidal cavity model
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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: Solvent reorganization energy of electron transfer by a modified ellipsoidal cavity model Solvent reorganization energy of electron transfer by a modified ellipsoidal cavity model](/preview/png/5418597.png)
چکیده انگلیسی
Based on the basic postulation of nonequilibrium solvation, we present in detail the formulations for the solvation energy and the solvent reorganization energy approximated by a revolvable ellipsoidal cavity. Applying modified formulations deduced here, we investigated the solvent reorganization energies of the complex [(Ru(NH3)5)2b]5+ in various types of solvent. Through comparison, it was found that our computational results are quite close to the observed values if the volume of the simulated cavity is of the same scale as the molecular volume.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 819, Issues 1â3, 1 October 2007, Pages 32-40
Journal: Journal of Molecular Structure: THEOCHEM - Volume 819, Issues 1â3, 1 October 2007, Pages 32-40
نویسندگان
Jun Li, Ke-Xiang Fu, Xiang-Yuan Li,