کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575447 | 1504349 | 2005 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectra of methyllithium and its aggregates: a new interpretation from ab initio anharmonic calculations
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The complete quartic force field of methyllithium (CH3Li) is computed at the B3LYP/cc-pVTZ level of theory. The vibrational energy levels calculated from a perturbational and a variational procedure are in agreement with the observed spectra except for the C-Li stretching and the symmetric methyl deformation modes for which a disagreement with the experimental assignment given by Andrews is apparent. This discrepancy between experiment and theory is so large that questions are raised either about a correct characterization of, or correct calculations for the monomeric species CH3Li. Our theoretical study of methyllithium aggregates (CH3Li)n, with n = 2, 3, 4 and 6, gives a new interpretation of the experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 310, Issues 1â3, 4 April 2005, Pages 85-96
Journal: Chemical Physics - Volume 310, Issues 1â3, 4 April 2005, Pages 85-96
نویسندگان
Neil Gohaud, Didier Begue, Claude Pouchan,