کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1406950 | 1501877 | 2008 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational calculations for the H2O … CO complex
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The H2O–CO complex was studied with DFT calculations. The complex has two stable structures, H2O–CO and H2O–OC, and their BSSE-corrected interaction energies at the CR-CC(2,3)/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ level of theory are −8.43 and −3.38 kJ mol−1. The vibrational properties of the complexes were studied via harmonic and anharmonic calculations. The harmonic calculations are able to give a qualitative view on the complexes whereas the anharmonic CC-VSCF calculations are able to place the vibrational transitions close to their experimentally determined positions. The anharmonic calculations also indicate that both complex structures have a rich overtone and combination spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 887, Issues 1–3, 17 September 2008, Pages 172–179
Journal: Journal of Molecular Structure - Volume 887, Issues 1–3, 17 September 2008, Pages 172–179
نویسندگان
Jan Lundell, Zdzisław Latajka,