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
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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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 1â3, 17 March 2006, Pages 17-20
Journal: Journal of Molecular Structure: THEOCHEM - Volume 761, Issues 1â3, 17 March 2006, Pages 17-20
نویسندگان
S. Midda, N.C. Bera, I. Bhattacharyya, A.K. Das,