کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417773 | 1506958 | 2007 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Infrared spectral density of hydrogen bonds within the strong anharmonic coupling theory: Quadratic dependence of the angular frequency and the equilibrium position of the fast mode
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The paper presents extension of a quantum non-adiabatic treatment of H-bonds involving intrinsic anharmonicity of the fast mode [Rekik et al. Chem. Phys. 273 (2001) 11] by accounting for quadratic dependence of both the angular frequency and the equilibrium position of the XHââ¯Y stretching mode on the XâHâ¯Yâ motion, in order to account for stronger H-bonds. Attention is focused on the study of effects induced by incorporation of such dependence on the IR spectral density of the high frequency stretching mode. The spectral density is obtained, within the linear response theory, by Fourier transform of the direct damped autocorrelation function of the dipole moment of the fast stretching mode. The anharmonic coupling between the high frequency XHââ¯Y and the low frequency XâHâ¯Yâ modes is treated by the strong anharmonic coupling theory. Intrinsic anharmonicity of the fast mode is described by a double well potential, whereas the slow mode is considered to be harmonic. The relaxation of the fast mode (direct damping) is considered.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 821, Issues 1â3, 1 November 2007, Pages 58-70
Journal: Journal of Molecular Structure: THEOCHEM - Volume 821, Issues 1â3, 1 November 2007, Pages 58-70
نویسندگان
Najeh Rekik, Houcine Ghalla, Noureddine Issaoui, Brahim Oujia, Marek J. Wójcik,