کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416058 | 1393793 | 2006 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
High-resolution infrared and theoretical study of gaseous 1,2,5-selenadiazole in the 600-1400Â cmâ1 range
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: High-resolution infrared and theoretical study of gaseous 1,2,5-selenadiazole in the 600-1400Â cmâ1 range High-resolution infrared and theoretical study of gaseous 1,2,5-selenadiazole in the 600-1400Â cmâ1 range](/preview/png/5416058.png)
چکیده انگلیسی
The Fourier transform gas-phase IR spectrum of natural isotopic 1,2,5-selenadiazole, C2H2N2Se, has been recorded with a resolution of ca. 0.0025 cmâ1 in the wavenumber region 600-1400 cmâ1. The three a-type bands, ν2 (A1), ν4 (A1), ν5 (A1), the two b-type bands ν11 (B1), ν12 (B1), and the c-type band ν14 (B2) for each of the isotopologues C2H2N280Se and C2H2N278Se have been analyzed using the Watson model. Ground state rotational and quartic centrifugal distortion constants as well as upper state spectroscopic constants have been obtained from the fits. The rotational constants, harmonic and anharmonic frequencies, and vibration-rotation constants (alphas, ανA,B,C) have been predicted by quantum chemical calculations using a cc-pVTZ basis at the MP2 and B3LYP methodology levels, and compared with the present experimental data. Although the rotation constants are marginally closer to experiment from the MP2 calculations, in general the B3LYP frequencies and alphas are closer to experiment.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 236, Issue 2, April 2006, Pages 189-200
Journal: Journal of Molecular Spectroscopy - Volume 236, Issue 2, April 2006, Pages 189-200
نویسندگان
F. Hegelund, R. Wugt Larsen, R.A. Aitken, M.H. Palmer,