کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5396671 | 1505762 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Experimental and theoretical investigations into the electronic structure of CF2Br2 by electron momentum spectroscopy
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The binding energy spectra and electron momentum density distributions for the valence orbitals of CF2Br2 have been obtained by using electron momentum spectroscopy (EMS) at an impact energy of 1200Â eV plus binding energy. The measured electron momentum profiles are compared with Hartree-Fock (HF) and density functional theory (DFT) calculations with different-sized basis sets. In general, the DFT-B3LYP calculation using the large basis sets of 6-311++G** and aug-cc-pVTZ fairly describe the experimental results. Moreover, the controversial orderings of the outer valence orbitals have been reassigned. The pole strength of the main ionization transition from the inner valence orbital of 1b2 is determined.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 173, Issues 2â3, July 2009, Pages 96-102
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 173, Issues 2â3, July 2009, Pages 96-102
نویسندگان
Kedong Wang, Liqing Chen, Xu Shan, Xingju Wu, Kezun Xu, Xiangjun Chen,