کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416343 | 1506890 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational study on the doublet [H, S, Si, O] isomers: Structure, stability and dissociation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structures, stability, thermochemistry and dissociation of the doublet [H, S, Si, O] species are studied using UMP2-FC and UCCSD(T)-FC methods. Twelve isomers connected with sixteen interconversion transition states are located on the doublet potential energy surface (PES). All isomers are planar except two cyclic isomers. The trans-HOSiS isomer is found to be the kinetically most stable species with the least interconversion barrier of 42.80 kcal/mol whereas the thermodynamically most stable cis-HOSiS isomer is the next kinetically stable species. Among the located isomers, five are found to be kinetically stable and should be observable experimentally. The dissociation processes of the [H, S, Si, O] species to the low-lying molecular fragments are investigated. The results are compared with those of analogous HOCO and HOCS species. Implications of these species in the laboratory and in interstellar medium are discussed. Finally the standard Enthalpies of formation at 0 K (ÎfH°, 0 K) is calculated for all [H, S, Si, O] species and their fragments.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 955, Issues 1â3, 15 September 2010, Pages 78-83
Journal: Journal of Molecular Structure: THEOCHEM - Volume 955, Issues 1â3, 15 September 2010, Pages 78-83
نویسندگان
Bhaskar Mondal, Deepanwita Ghosh, Abhijit K. Das,