کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591358 | 1507019 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A computational study of linear HHeFâ¯Rg complexes (Rg=He, Ne, Ar, Kr)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A computational study of linear HHeFâ¯Rg complexes (Rg=He, Ne, Ar, Kr) A computational study of linear HHeFâ¯Rg complexes (Rg=He, Ne, Ar, Kr)](/preview/png/9591358.png)
چکیده انگلیسی
The shift in the harmonic vibrational frequency of the He-H stretch of FHeH on formation of the linear FHeHâ¯Rg complexes (Rg=He, Ne, Ar, Kr) was determined by ab initio computations. These shifts are in agreement with predictions from a model based on perturbation theory and involving the first and second derivative of the interaction energy with respect to displacement of the He-H bond length from its equilibrium value in the monomer. In the FHeHâ¯Rg dimers blue shifts were obtained for all four complexes. The blue shifts are rationalized by considering the balance between the interaction energy derivatives obtained from the perturbative model. The bond length changes on complexation are also well predicted by the model.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 73-77
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 73-77
نویسندگان
Sean A.C. McDowell,