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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Weinhold's QCE model - A modified parameter fit. Model study of liquid methanol based on MP2 cluster geometries
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 (∼50%) increasing to ∼90% at the freezing temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 956, Issues 1–3, 30 September 2010, Pages 103-109
نویسندگان
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