کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5415504 1393761 2008 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational energy levels of methyl chloride calculated from full dimensional ab initio potential energy surface
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Vibrational energy levels of methyl chloride calculated from full dimensional ab initio potential energy surface
چکیده انگلیسی
The vibrational levels for two isotopic species of methyl chloride have been calculated in the region 0-3500 cm−1 from the ab initio potential energy surface (PES). The isotopic shift of vibrational levels of molecules 12CH335Cl and 12CH337Cl has been calculated. The correlation consistent basis sets cc-pVTZ and cc-pVQZ are employed to calculate energy values for 7957 and 3758 points correspondingly from a large domain of the nine-dimensional internal coordinate space. The analytic global PES is fitted with the standard deviation of 4.5 cm−1.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 252, Issue 1, November 2008, Pages 17-21
نویسندگان
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