کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1409860 | 1501836 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Accurate determination of an equilibrium structure in the presence of a small coordinate: The case of dimethylsulfide
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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![عکس صفحه اول مقاله: Accurate determination of an equilibrium structure in the presence of a small coordinate: The case of dimethylsulfide Accurate determination of an equilibrium structure in the presence of a small coordinate: The case of dimethylsulfide](/preview/png/1409860.png)
چکیده انگلیسی
The ab initio structure of dimethylsulfide is calculated at the CCSD(T) level of theory using a basis set of quadruple-ζ quality which takes into account the core correlation. The quadratic, cubic and semi-diagonal quartic force field of dimethylsulfide is calculated at the MP2 level of theory employing a basis set of triple-ζ quality. A semi-experimental equilibrium structure is derived from experimental ground-state rotational constants and rovibrational interaction parameters calculated from the ab initio force field. In spite of a very large number of isotopologues, the position of the in-plane hydrogens is poorly defined. This is explained by the small b-coordinate of these atoms. The problem is solved using the merged least-squares method where the input data are the semi-experimental and the ab initio structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 978, Issues 1â3, 20 August 2010, Pages 229-233
Journal: Journal of Molecular Structure - Volume 978, Issues 1â3, 20 August 2010, Pages 229-233
نویسندگان
J. Demaison, L. Margulès, H.D. Rudolph,