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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Yang, Xf., Wu, F., Shan, X. et al. Electron momentum spectroscopy of the highest occupied molecular orbitals of chlorobromomethane. Front. Phys. China 1, 424–427 (2006). https://doi.org/10.1007/s11467-006-0052-6
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DOI: https://doi.org/10.1007/s11467-006-0052-6
Keywords
- (e, 2e) electron momentum spectroscopy
- symmetric non-coplanar geometry
- Hartree-Fock method
- density functional theory