کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5415248 | 1393746 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Rotational spectra of isotopic species of silyl fluoride. Part II: Theoretical and semi-experimental equilibrium structure
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The equilibrium structure of silyl fluoride, SiH3F, has been reinvestigated using both theoretical and experimental data. With respect to the former, quantum-chemical calculations at the coupled-cluster level have been employed together with extrapolation to the basis set limit, consideration of higher excitations in the cluster operator, and inclusion of core correlation as well as relativistic corrections (r(Si-F)Â =Â 1.5911Â Ã
, r(Si-H)Â =Â 1.4695Â Ã
, and â FSiH = 108.30°). A semi-experimental equilibrium structure has been determined based on the available rotational constants for the various isotopic species of silyl fluoride (28SiH3F, 28SiD3F, 29SiH3F, 29SiD3F, 30SiH3F, 30SiD3F, 28SiH2DF, and 28SiHD2F) together with computed vibrational corrections to the rotational constants (r(Si-F) = 1.59048(6) Ã
, r(Si-H)Â =Â 1.46948(9)Â Ã
, and â FSiH = 108.304(9)°).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 262, Issue 1, July 2010, Pages 37-41
Journal: Journal of Molecular Spectroscopy - Volume 262, Issue 1, July 2010, Pages 37-41
نویسندگان
Cristina Puzzarini, Gabriele Cazzoli, Jürgen Gauss,