کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376193 | 1389350 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The valence shell electronic states of ethylene sulphide studied by photoabsorption and ab initio multireference configuration interaction calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The absolute photoabsorption cross section of ethylene sulphide has been measured between threshold and 30Â eV using monochromated synchrotron radiation. Below the ionisation threshold the spectrum exhibits numerous sharp peaks associated with Rydberg states belonging to series converging onto the Xâ¼2B1 limit. At excitation energies above the ionisation threshold at 9Â eV intravalence transitions play a dominant role, resulting in the appearance of prominent broad bands. Much weaker structure ascribed to Rydberg states associated with excitation from the 4b2, 8a1 or 2b1 orbitals is also discernible. Ab initio multireference configuration interaction calculations have been performed to obtain excitation energies for valence electron transitions into Rydberg or virtual valence orbitals. These theoretical predictions have enabled assignments to be proposed for most of the structure due to Rydberg series converging onto the Xâ¼2B1 limit. The calculations show that configuration interaction is important in the description of many of the excited states.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 344, Issue 3, 13 March 2008, Pages 227-236
Journal: Chemical Physics - Volume 344, Issue 3, 13 March 2008, Pages 227-236
نویسندگان
D.M.P. Holland, D.A. Shaw, I.C. Walker, I.J. McEwen, M.F. Guest,