کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376057 | 1504312 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Rotational spectra and hyperfine structure of isotopic species of deuterated cyanoacetylene, DC3N
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کلمات کلیدی
Submillimeter wave spectroscopyhyperfine structure - ساختار فوق العادهCyanoacetylene - سایانو آستیلنFourier transform microwave spectroscopy - طیف سنجی مایکروویو تبدیل فوریهRotational spectroscopy - طیف سنجی چرخشیQuantum-chemical calculations - محاسبات کوانتومی شیمیاییInterstellar molecule - مولکول بین ستاره ای
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Cyanoacetylene enriched in deuterium was used to record pure rotational transitions of DC3N and its rare 13C and 15N isotopic species by employing Fourier transform microwave (FTMW) spectroscopy on a supersonic-jet expansion at centimeter wavelengths (8.2-25.4Â GHz) and by using long-path absorption spectroscopy at millimeter and submillimeter wavelengths (82-900Â GHz). In addition, submillimeter wave measurements (304-897Â GHz) have been performed for DC3N in its v7=1 lowest excited vibrational state. Hyperfine structure caused by the 14N and D nuclei has been resolved in the FTMW spectra. Quantum-chemical calculations have been performed on the hyperfine structure parameters at the coupled-cluster level (CCSD(T)) with up to core-polarized quintuple zeta basis-sets and were found to be in excellent agreement with experimental data as far as these were available. Vibrational corrections on the quadrupole coupling parameters have been evaluated at the MP2 level employing a quadruple zeta basis-set. The present and previous data were fit simultaneously to obtain accurate predictions for the identification of these species in space.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 346, Issues 1â3, 4 May 2008, Pages 132-138
Journal: Chemical Physics - Volume 346, Issues 1â3, 4 May 2008, Pages 132-138
نویسندگان
Holger Spahn, Holger S.P. Müller, Thomas F. Giesen, Jens-Uwe Grabow, Michael E. Harding, Jürgen Gauss, Stephan Schlemmer,