Electron momentum spectroscopy of the highest occupied molecular orbitals of chlorobromomethane
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;
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.
出版日期: 2006-12-05
引用本文:
. Electron momentum spectroscopy of the highest occupied molecular orbitals of chlorobromomethane[J]. Frontiers of Physics in China - Selected Publications from Chinese Universities, 2006, 1(4): 424-427.
YANG Xue-feng, WU Fang, SHAN Xu, YAN Mi, WANG Ke-dong, XUE Xin-xia, CHEN Xiang-jun, XU Ke-zun. Electron momentum spectroscopy of the highest occupied molecular orbitals of chlorobromomethane. Front. Phys. , 2006, 1(4): 424-427.
