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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
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
چکیده انگلیسی
Energy is in all cases about 12-15 kcal mol−1. 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
نویسندگان
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