کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395302 | 1505661 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Accurate three-dimensional intermolecular potential of the He-MgH complex
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
An accurate three-dimensional interaction potential energy surface of the He-MgH(2Σ+) van der Waals complex is developed using the partially spin-restricted open-shell single and double excitation coupled cluster method with perturbative triples [RCCSD(T)] level of theory for a large number of geometries. The calculated single point energies at each of five rMgH values are first fitted by an analytic two-dimensional potential model. The five model potentials are then used to construct the three-dimensional potential energy surface by interpolating along (r â re) by a four-order polynomial. Based on the three-dimensional potential energy surface, the vibrational average potential is obtained. Bound state energy levels of He-MgH complex and cross sections for rotational relaxation are calculated within the spin-free approximation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 49-55
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 49-55
نویسندگان
Xiaotao Xu, Mei Niu, Xia Chen, Xiaolong Hu, Wuying Huang, Eryin Feng,