کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418044 1506972 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical simulation of the nine infrared vibrational frequencies of HNO3 in the gas phase and in an argon matrix
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical simulation of the nine infrared vibrational frequencies of HNO3 in the gas phase and in an argon matrix
چکیده انگلیسی
The experimental gas-phase infrared frequencies of nitric acid are simulated fairly well by the anharmonic calculations at B3LYP with the basis sets 6-311++(2df,2pd) or 6-311++(3df,3pd). The experimental argon matrix infrared frequencies of the molecule are simulated properly within the framework of polarizable continuum model by the harmonic calculations at B3LYP/6-311++(df,pd). The matrix-induced frequency shifts are simulated satisfactorily by harmonic calculations applying any of the former three basis sets.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 807, Issues 1–3, 1 April 2007, Pages 179-183
نویسندگان
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