Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5396671 | Journal of Electron Spectroscopy and Related Phenomena | 2009 | 7 Pages |
Abstract
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.
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Authors
Kedong Wang, Liqing Chen, Xu Shan, Xingju Wu, Kezun Xu, Xiangjun Chen,