An Electron Momentum Spectroscopy Investigation on Outer Valence Orbitals 2e and 4a1 of Trichlorofluoromethane
- Received Date: 2003-05-19
Abstract: The electron momentum spectra of outer valence orbitals 2e and 4a1of trichlorofluoromethane have been measured by binary (e, 2e) electron momentum spectroscopy at impact energy of 1200 eV plus binding energy and symmetric non-coplanar geometry. The experimental momentum profiles of these two orbitals are compared with theoretical momentum profiles calculated by Hartree-Fock (HF) and Density Functional Theory (DFT) using different-sized basis sets. Generally, DFT calculations reproduce the experimental results better than HF calculations. The characters of 2e and 4a1orbitals are also discussed and shows that 2e is predominantly fluorine lone pair orbital while 4a1C-F bonding orbital.
|Citation:||Yin Xiaofeng, Chen Xiangjun, Zhang Xuhuai, Xu Chunkai, Shan Xu, Wei Zheng, Xu Kezun. An Electron Momentum Spectroscopy Investigation on Outer Valence Orbitals 2e and 4a1 of Trichlorofluoromethane[J]. Chinese Journal of Chemical Physics , 2003, 16(4): 241-243. doi: 10.1088/1674-0068/16/4/241-243|