کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591723 | 1507012 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure of thiocyanate dimer radical anion: An ab initio study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The various possible structures of thiocyanate dimer radical anion, (SCN)2·â, have been optimized using Hartree-Fock (HF), density functional theory with B3LYP functional (DFT) and second order Moller-Plesset perturbation (MP2) methods. The most stable structure has been found to be the one where the two SCN subsystems are mutually out-of-plane with respect to each other involving a weak bonding between sulfur-sulfur atoms. The sulfur-sulfur bond length and dihedral angle have been calculated to be larger as compared to that of thiocyanogen, (SCN)2. Binding energy for the global minimum of (SCN)2·â has been obtained as 53.7, 129.3 and 139.0 kJ/mol with the aid of HF, DFT and MP2 methods, respectively, suggesting a strong electron correlation effect. Similar to other dimer radical ion systems, the agreement in binding energy between DFT and MP2 results is quite satisfactory for (SCN)2·â. However, the DFT calculated Sâ¯S bond distance is highly overestimated as compared to the corresponding MP2 value. Energy and geometry of these optimized structures have been discussed and compared with similar systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 723, Issues 1â3, 20 May 2005, Pages 235-239
Journal: Journal of Molecular Structure: THEOCHEM - Volume 723, Issues 1â3, 20 May 2005, Pages 235-239
نویسندگان
Ravi Joshi, Tapan K. Ghanty, Tulsi Mukherjee,