کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418598 | 1506960 | 2007 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure and energetics of weakly bound water-sulfur dioxide complexes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Optimal structures, interaction energies and harmonic vibrational frequencies of the H2Oâ¯SO2 dimers, 1:2 and 2:1 trimers have been determined from the MP2 calculations with the aug-cc-pVDZ and aug-cc-pVTZ basis sets. Some properties of the complexes have been calculated at the CCSD(T) levels. The nature of the intermolecular interactions in the dimers have been investigated by symmetry-adapted perturbation theory (SAPT). We have located two stable configurations as well as two transition states on the potential energy surface for the dimer. Six low-energy configurations on the potential energy surface for 1:2 and 2:1 trimers have been found. The contribution of the three-body term represents as much as 19% for the (H2O)2â¯SO2. The calculated frequency shifts are presented for trimers to facilitate the frequency assignments of the experimental spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 819, Issues 1â3, 1 October 2007, Pages 41-51
Journal: Journal of Molecular Structure: THEOCHEM - Volume 819, Issues 1â3, 1 October 2007, Pages 41-51
نویسندگان
Janusz Cukras, Joanna Sadlej,