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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Rotational spectra and hyperfine structure of isotopic species of deuterated cyanoacetylene, DC3N
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 (8.2-25.4 GHz) and by using long-path absorption spectroscopy at millimeter and submillimeter wavelengths (82-900 GHz). In addition, submillimeter wave measurements (304-897 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 1–3, 4 May 2008, Pages 132-138
نویسندگان
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