کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416526 | 1506889 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Weinhold's QCE model - A modified parameter fit. Model study of liquid methanol based on MP2 cluster geometries
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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: Weinhold's QCE model - A modified parameter fit. Model study of liquid methanol based on MP2 cluster geometries Weinhold's QCE model - A modified parameter fit. Model study of liquid methanol based on MP2 cluster geometries](/preview/png/5416526.png)
چکیده انگلیسی
The quantum cluster equilibrium (QCE) theory was applied for liquid methanol using MP2(fc)/6-31+G(d,p) cluster geometries and MP2/6-311++G(d,p) energies. Three approaches for the determination of the empirical parameters inherent in the QCE model, amf and bxv, were considered, while the molar volumes of both the liquid and the vapor were obtained from experiment. Model 1, in which amf and bxv were optimized for the vapor and liquid phase, respectively, gave the best results for thermochemical parameters (constant pressure heat capacity C and entropy S) of methanol, especially for the liquid state. In line with Pauling's suggestions concerning the structure of liquid methanol, cyclic hexamers cyclo-(MeOH)6 are the dominant species, even near the boiling point (â¼50%) increasing to â¼90% at the freezing temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 956, Issues 1â3, 30 September 2010, Pages 103-109
Journal: Journal of Molecular Structure: THEOCHEM - Volume 956, Issues 1â3, 30 September 2010, Pages 103-109
نویسندگان
Gergely Matisz, Walter M.F. Fabian, Anne-Marie Kelterer, Sándor Kunsági-Máté,