کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591366 | 1507019 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the structures of boron-nitrogen alternant open chain compounds
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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 structures of boron-nitrogen alternant open chain compounds Theoretical study on the structures of boron-nitrogen alternant open chain compounds](/preview/png/9591366.png)
چکیده انگلیسی
The Hartree-Fock HF/cc-pVDZ method, the density functional theory B3LYP/cc-pVDZ method and the Møller-Plesset MP2/cc-pVDZ method are employed to optimize the structures of a series of boron-nitrogen alternant open-chain compounds and their isomers. The results show that all the three methods can obtain reasonable structures. The relative stabilities of the isomers are compared based on the energies refined at the CCSD (T)/cc-pVTZ level of theory. The electronic properties of these compounds are also discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 133-141
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 133-141
نویسندگان
Jianguo Zhang, Qian Shu Li, Shaowen Zhang,