کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9575353 1504346 2005 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Potential energy surfaces of CF4, CCl4 and CBr4 dimers
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Potential energy surfaces of CF4, CCl4 and CBr4 dimers
چکیده انگلیسی
Potential energy surfaces of CF4, CCl4 and CBr4 dimers were mapped with MP2/aug(df)-6-311G* ab initio calculations. Eleven different orientations were studied for each dimer. The potential well depth of the orientation with the strongest attraction was −0.681 kcal mol−1 for CF4, −2.862 kcal mol−1 for CCl4 and −3.702 kcal mol−1 for CBr4. The intermolecular potentials were represented by C-C, C-X (X = F, Cl, Br) and X-X interatomic potentials by applying the Morse potential model. The fitted model compared favourably with the ab initio energy surfaces.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 313, Issues 1–3, 27 June 2005, Pages 271-277
نویسندگان
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