کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590701 | 1507001 | 2005 | 14 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational and vibrational spectroscopy study of the microclusters of C2 symmetry urea molecule in the 1A electronic ground state
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Computational and vibrational spectroscopy study of the microclusters of C2 symmetry urea molecule in the 1A electronic ground state Computational and vibrational spectroscopy study of the microclusters of C2 symmetry urea molecule in the 1A electronic ground state](/preview/png/9590701.png)
چکیده انگلیسی
A series of microclusters containing up to eigtht C2 symmetry urea molecules was studied at the B3LYP density functional theory level. The equilibrium structures of each aggregate and the respective theoretical infrared spectra were determined from B3LYP/6-311++G** calculations. Relative stability considerations and binding energy of each species were obtained from MP2/6-311++G**//B3LYP/6-311++G** single point calculations, including basis set superposition error (BSSE) and zero-point energy (ZPE) corrections. Further single point energy calculations at the MP2/6-311++G(3df,3pd)//B3LYP/6-311++G** level were made for all dimers and trimers. The theoretical study of these aggregates was integrated with FT-IR spectroscopy measurements in low temperature argon matrixes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 756, Issues 1â3, 9 December 2005, Pages 113-126
Journal: Journal of Molecular Structure: THEOCHEM - Volume 756, Issues 1â3, 9 December 2005, Pages 113-126
نویسندگان
M. Spoliti, G. Perrone, L. Bencivenni, A. Pieretti, A. Grandi, F. Ramondo,