کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416374 | 1506887 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigations of the nature of interaction of Br2 with hydrogen halide
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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 interactions of the Br2 with hydrogen halide have been investigated by performing calculations at the second-order perturbation theory based on the Møller-Plesset partition of the Hamiltonian with the Sadlej PVTZ basis set. The X-Br type geometry and hydrogen-bonded geometry are investigated in these interactions. The calculated interaction energies show that the X-Br type structures are more stable than the corresponding hydrogen-bonded structures. To study the nature of the intermolecular interactions, symmetry-adapted perturbation theory (SAPT) calculations were carried out and the results indicate that the X-Br interactions are dominantly electrostatic and dispersion energy in nature, while dispersion energy governs the hydrogen bonding interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 958, Issues 1â3, 30 October 2010, Pages 59-63
Journal: Journal of Molecular Structure: THEOCHEM - Volume 958, Issues 1â3, 30 October 2010, Pages 59-63
نویسندگان
Junyong Wu,