کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376998 | 1504334 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the vibrations of linear C11: A coupled cluster study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: On the vibrations of linear C11: A coupled cluster study On the vibrations of linear C11: A coupled cluster study](/preview/png/5376998.png)
چکیده انگلیسی
The near equilibrium potential energy surface and the harmonic vibrations of linear C11 have been studied by CCSD(T) calculations with large basis sets. In agreement with matrix IR spectroscopy, large intensities are calculated for the antisymmetric stretching vibrations ν7 and ν8. The wavenumber of the former band is predicted to have an unusually large anharmonicity contribution. Wavenumber shifts and changes in IR intensities arising from 13C substitution are discussed in detail. Linear C11 exhibits no sign of floppiness and appears to behave like a fairly normal semi-rigid molecule.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 325, Issues 2â3, 20 June 2006, Pages 485-491
Journal: Chemical Physics - Volume 325, Issues 2â3, 20 June 2006, Pages 485-491
نویسندگان
Peter Botschwina, Rainer Oswald,