کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418451 1506996 2006 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio and density functional study of spectroscopic properties of CuO and CuS
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio and density functional study of spectroscopic properties of CuO and CuS
چکیده انگلیسی
Spectroscopic constants and molecular properties of CuO and CuS in their ground state have been studied in detail using B3LYP, MP2 and CCSD(T) methods. The basis set has been designed by testing the convergence and consistency of the calculated spectroscopic properties of these molecules and the final basis set is used for this calculation. The basis set of Cu (7s6p4d2f) has been built upon the basis set (6s3p3d) of Ahlrichs et al. and the basis sets for oxygen and sulfur are correlation consistent basis set. The spectroscopic properties of CuO and CuS obtained with CCSD(T) method in conjunction with these basis sets agree well with the experimental values wherever available for comparison. Most of the spectroscopic properties of CuO and CuS are new. The spectroscopic properties of CuS are first reported theoretically.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 761, Issues 1–3, 17 March 2006, Pages 17-20
نویسندگان
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