کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375720 | 1504306 | 2008 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Intermolecular dispersion interactions of normal alkanes with rare gas atoms: van der Waals complexes of n-pentane with helium, neon, and argon
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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: Intermolecular dispersion interactions of normal alkanes with rare gas atoms: van der Waals complexes of n-pentane with helium, neon, and argon Intermolecular dispersion interactions of normal alkanes with rare gas atoms: van der Waals complexes of n-pentane with helium, neon, and argon](/preview/png/5375720.png)
چکیده انگلیسی
Interaction energies of normal pentane with three rare gas atoms (helium, neon, and argon) were calculated using ab initio methods: the second-order Møller-Plesset (MP2), the fourth-order Møller-Plesset (MP4), and coupled cluster with single and double substitutions with noniterative triple excitation (CCSD(T)) levels of theory. Dunning's correlation consistent basis sets up to aug-cc-pVQZ were applied. Eight profiles (246 points for each rare gas atom) of potential energy surface (PES) of all-trans (anti-anti) conformation of n-pentane were scanned. Optimal distances for complex formation were found. MP2 interaction energies at the basis set limit were evaluated by three different methods (Feller's, Helgaker's, and Martin's). The MP2 interaction energy at the basis set limit for a global minimum of n-pentane complex with argon was more than 400 cmâ1, so formation of a stable complex (at least at low temperature) can be expected. A comparison with previously published data on propane complexes with rare gas atoms (both computational and experimental) was done. The MP4 level of theory was found to be sufficient for a description of C5H12 complexes with helium, neon, and argon.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 352, Issues 1â3, 3 September 2008, Pages 267-275
Journal: Chemical Physics - Volume 352, Issues 1â3, 3 September 2008, Pages 267-275
نویسندگان
Roman M. Balabin,