کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419150 | 1506971 | 2007 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation on conformational behavior of 2,2â²-bithiophene under the influence of external electric field at ab initio levels
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The potential energy surface of 2,2â²-bithiophene under the influence of the external electric field (EF) constructed by point charges has been fully investigated with various basis sets at Hartree-Fork and density functional theory levels. After comprehensive comparison among these basis sets, 6-31G and higher split-valence basis sets with polarization function and diffuse function are considered to be suitable in the calculations. Then, we show the evolutions of the molecular geometry and the electronic structure under the influence of the external EF. Considering the interaction between EF and molecular dipole moment, quantitative relationships between several molecular properties and the EF strength have been presented and interpreted, which may facilitate the design of molecular device.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 808, Issues 1â3, 30 April 2007, Pages 125-134
Journal: Journal of Molecular Structure: THEOCHEM - Volume 808, Issues 1â3, 30 April 2007, Pages 125-134
نویسندگان
Jianwei Zhao, Peng Li, Yanwei Li, Zhuangqun Huang,