کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376219 | 1504314 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of molecular vibrations in the X2Σ+, A2Π, B2Σ+, and C2Σ+ states of CS+ and the vibrational structure in the photoelectron spectrum of CS
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Molecular vibrations in the X2Σ+, A2Î , B2Σ+, and C2Σ+ states of CS+ are studied by ab initio calculations using accurate potential energies. The calculated Ïe and Ïexe values for the B2Σ+ state bear out the emission spectroscopy values of Tsuji et al. as more accurate than another emission spectroscopy values. The C2Σ+ state is found to have a double potential well. Our value of Ïe for its inner-well is 46 cmâ1 larger than the photoelectron (PE) spectroscopy value. The discrepancy might be partly due to the experimental determination of Ïe from only the observed PE spectrum because of an insufficient number of inner-well vibrational states involved in the anharmonicity of vibration. Based on theoretical intensity distributions in the vibrational structures for the PE bands of CS, the vibrational components of the fourth band in the observed PE spectrum are interpreted.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 344, Issues 1â2, 22 February 2008, Pages 128-134
Journal: Chemical Physics - Volume 344, Issues 1â2, 22 February 2008, Pages 128-134
نویسندگان
Nobumitsu Honjou,