%A YANG Xue-feng, WU Fang, SHAN Xu, YAN Mi, WANG Ke-dong, XUE Xin-xia, CHEN Xiang-jun, XU Ke-zun %T Electron momentum spectroscopy of the highest occupied molecular orbitals of chlorobromomethane %0 Journal Article %D 2006 %J Front. Phys. %J Frontiers of Physics %@ 2095-0462 %R 10.1007/s11467-006-0052-6 %P 424-427 %V 1 %N 4 %U {https://journal.hep.com.cn/fop/EN/10.1007/s11467-006-0052-6 %8 2006-12-05 %X 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.