کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375928 | 1504309 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of Hg(1S0)â¯H2(1Σg+) van der Waals complex
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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 supermolecular CCSD(T) ab initio calculations of potential energy surface for the electronic ground state of van der Waals (vdW) complex formed from a mercury atom with hydrogen molecule are presented. Our results indicate the linear geometry (Jacobi coordinates are rH-HÂ =Â 0.743Â Ã
and RÂ =Â 4.12Â Ã
) vdW system with the relative small depth of De = 59.6 cmâ1. The physical origin of the stability of the studied vdW structure was analyzed by symmetry adapted perturbation theory. The separation of its interaction energy shows that the dispersion interaction is ca seven-times stronger than the induction and ca five-times higher than the electrostatic energy. Finally, the temperature dependence of the coefficient of diffusion was simulated from the calculated potential energy surface using collisional model. Theoretical value of 0.51 cm2 sâ1 very well corresponds with the available experimental value (0.53 cm2 sâ1) for T = 238 K.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 349, Issues 1â3, 16 June 2008, Pages 32-36
Journal: Chemical Physics - Volume 349, Issues 1â3, 16 June 2008, Pages 32-36
نویسندگان
Michal IlÄin, VladimÃr LukeÅ¡, Viliam Laurinc, Stanislav BiskupiÄ,