کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5376739 1504332 2006 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds
چکیده انگلیسی
The geometric and spectroscopic features as well as an interaction energy of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers have been studied using MP2(full)/6-31+G(d,p) ab initio calculations, with a priori BSSE correction method. The decomposition of the interaction energy into physically distinct contributions has been performed in the frame of the symmetry adapted perturbation theory (SAPT). The effect of the repulsion and attraction contributions on the change of the CH bond length and the frequency shift of the CH stretching normal vibration has been analysed, treating the interaction energy and anharmonic terms of the intramolecular potential energy of Hal3CH as a perturbation. In the case of strongly non-linear structures, the electrostatic contribution as well as the exchange component of the interaction energy, can contribute to a blue frequency shift of this vibration of fluoroform.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 327, Issues 2–3, 11 September 2006, Pages 193-201
نویسندگان
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