کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418137 | 1506977 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the potential energy surface of SiC2O
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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: Theoretical study on the potential energy surface of SiC2O Theoretical study on the potential energy surface of SiC2O](/preview/png/5418137.png)
چکیده انگلیسی
The DFT/B3LYP/6-311G(d) and CCSD(T)/6-311G(2df) (single-point) methods have been used to investigate the potential energy surface of SiC2O. A total of 11 isomers are located, which are connected by 13 interconversion transition states. The global minimum is the linear SiCCO with 1Σ+ electronic state whose structure can be described as cumulenic double bonding form :SiCCÃ:. The isomer O-cSiCC possessing SiCC three-membered ring with an exocyclic OSi bond also shows considerable stability. Both SiCCO and O-cSiCC are kinetically stable towards isomerization and dissociation. Further calculations are performed at the CCSD(T)/6-311G(2df)//QCISD/6-311G(2d) level to obtain more reliable energies, geometrical parameters, harmonic vibrational frequencies and infrared intensities of the isomers. The energies and geometrical parameters are also calculated with the CASPT2//CASSCF methods.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 802, Issues 1â3, 8 January 2007, Pages 59-65
Journal: Journal of Molecular Structure: THEOCHEM - Volume 802, Issues 1â3, 8 January 2007, Pages 59-65
نویسندگان
Hui-Ling Liu, Xu-Ri Huang, Chia-Chung Sun,