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Electron momentum spectroscopy of the highest occupied molecular orbitals of chlorobromomethane |
| YANG Xue-feng, WU Fang, SHAN Xu, YAN Mi, WANG Ke-dong, XUE Xin-xia, CHEN Xiang-jun, XU Ke-zun |
| Hefei National Laboratory for Physical Sciences at Microscale, Modern Physics Department, University of Science and Technology of China, Hefei 230026, China; |
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Abstract The first measurement of the complete valence shell binding energy spectra of chlorobromomethane (CH2 BrCl) is reported by (e, 2e) electron momentum spectrometer using symmetric non-coplanar geometry at an impact energy of 1200 eV plus binding energy. The experimental electron momentum profiles of the highest occupied molecular orbitals (HOMOs) are extracted and compared with Hartree-Fock (HF) and density functional theory (DFT) calculations. DFT calculation employing B3LYP hybrid functional and the large-sized basis sets provides the best agreement with the experiment.
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Issue Date: 05 December 2006
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