Electron momentum spectroscopy of the highest occupied molecular orbitals of chlorobromomethane |
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| Authors: | Yang Xue-feng Wu Fang Shan Xu Yan Mi Wang Ke-dong Xue Xin-xia Chen Xiang-jun Xu Ke-zun |
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| Affiliation: | (1) 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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| Keywords: | (e, 2e) electron momentum spectroscopy symmetric non-coplanar geometry Hartree-Fock method density functional theory |
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