National Changhua University of Education Institutional Repository : Item 987654321/10042
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题名: Potential Energy Surface for Interactions Between N2 and He: Ab initio Calculations, Analytic Fits, and Second Virial Coefficients
作者: Hu, Ching-Han;Thakkar, A.
贡献者: 化學系
日期: 1996-02
上传时间: 2012-05-03T06:16:19Z
出版者: American Institute of Physics
摘要: An ab initio potential energy surface (PES) for the interaction of rigid N2 with He is calculated by supermolecular fourth‐order Møller–Plesset perturbation theory. The computations involve full counterpoise corrections and large basis sets including bond functions. The 61 ab initio points on the PES are fitted to a 21‐parameter algebraic form with an average absolute error of 0.39% and a maximum error less than 1.2%. The characteristics of the fitted PES are compared with those of previous surfaces. Unlike the older surfaces, our PES has the anisotropy thought to be required for a proper description of experimental data. Pressure second virial coefficients are calculated from our surface and compared with experimental values. © 1996 American Institute of Physics.
關聯: J. Chem. Phys., 104(7): 2541-2547
显示于类别:[化學系] 期刊論文

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