کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5142488 | 1496034 | 2016 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of ht-[(ph)Pt(μ-PN)(μ-NP)PtMe2](CF3CO2) structure as a heavy dimer complex and comparison of results with experimental X-ray data
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله
 structure as a heavy dimer complex and comparison of results with experimental X-ray data Theoretical study of ht-[(ph)Pt(μ-PN)(μ-NP)PtMe2](CF3CO2) structure as a heavy dimer complex and comparison of results with experimental X-ray data](/preview/png/5142488.png)
چکیده انگلیسی
Energy is in all cases about 12-15 kcal molâ1. For the LDA (XC potential in SCF) the DZ and TZ2P basis sets have been used. Furthermore, for the GGA(BLYP), GGA(BP) and GGA(PW91) method, the DZ basis set have been just used, due to the cost of calculations. The result showed that surprisingly the simple LDA(TZP) method has the minimum of energy, comparing the others. All the attempts for optimizing the mentioned dimer using B3LYP and OLYP methods failed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Arabian Journal of Chemistry - Volume 9, Supplement 1, September 2016, Pages S259-S263
Journal: Arabian Journal of Chemistry - Volume 9, Supplement 1, September 2016, Pages S259-S263
نویسندگان
A. Akbari, I. Sheikhshoaie, S.Y. Ebrahimipour,