کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5374914 | 1504280 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Calculated photoelectron spectra of isotopomers of the propargyl radical (H2C3H): An explicitly correlated coupled cluster study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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![عکس صفحه اول مقاله: Calculated photoelectron spectra of isotopomers of the propargyl radical (H2C3H): An explicitly correlated coupled cluster study Calculated photoelectron spectra of isotopomers of the propargyl radical (H2C3H): An explicitly correlated coupled cluster study](/preview/png/5374914.png)
چکیده انگلیسی
Explicitly correlated coupled cluster theory at the (U)CCSD(Tâ)-F12a level has been employed to study the vibrational structure of the first two bands of the low-temperature photoelectron spectra of four different isotopomers of the propargyl radical with C2v symmetry (H2C3H, H2C3D, D2C3H, and D2C3D). A five-dimensional anharmonic model is employed to calculate the peak positions and relative intensities. While the first band of the PE spectra of all four isotopomers is dominated by the adiabatic peak, the second band shows a progression in the pseudoantisymmetric CC stretching vibration v3 with relative intensities of 100:68:23:5:1 for n = 0-4 in the case of the most abundant isotopomer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 378, Issues 1â3, 9 December 2010, Pages 4-10
Journal: Chemical Physics - Volume 378, Issues 1â3, 9 December 2010, Pages 4-10
نویسندگان
Peter Botschwina, Rainer Oswald,