کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5413076 1393465 2009 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Solvent induced shifts of fundamental vibrational frequency and first overtone of CO + Ar solution. Monte-Carlo simulation
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Solvent induced shifts of fundamental vibrational frequency and first overtone of CO + Ar solution. Monte-Carlo simulation
چکیده انگلیسی
CO/Ar solutions in composition range from 0.044 to 0.188 mol fraction of carbon monoxide have been simulated by Monte-Carlo calculation within NPT ensemble. The simulations have been carried out at different values of temperature and pressure. The intermolecular pair potentials depend on the CO vibrational quantum number v, which is vital for the solvent induced frequency shift calculations. The results of these calculations were compared with a few available data of spectroscopic measurements. An analysis of the contributions of different intermolecular interaction types to internal energy and CO vibrational red and blueshift is made. As it follows from simulation results there is a possibility to change the solvent induced shift from red to blue by solution composition variation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 146, Issue 3, 30 June 2009, Pages 74-81
نویسندگان
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