The electron momentum spectra of outer valence orbitals 2e and 4a 1 of trichlorofluoromethane have been measured by binary (e, 2e) electron momentum spectroscopy at impact energy of 1200 eV plus binding energy and sym...The electron momentum spectra of outer valence orbitals 2e and 4a 1 of 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 4a 1 orbitals are also discussed and shows that 2e is predominantly fluorine lone pair orbital while 4a 1 C-F bonding orbital.展开更多
The CO_2 laser induced room temperature reactions of CH_3CF_2H or another protium-donor CH_3CHClCH_3 with chlorine-atom donors (Z--Cl) CFCl_2CF_2Cl, CF_3CCl_3, CFCl_3 or CF_2Cl_2, have been investigated. Some of these...The CO_2 laser induced room temperature reactions of CH_3CF_2H or another protium-donor CH_3CHClCH_3 with chlorine-atom donors (Z--Cl) CFCl_2CF_2Cl, CF_3CCl_3, CFCl_3 or CF_2Cl_2, have been investigated. Some of these reactions can yield two important monomers (CF_2=CH_2 and CF_2=CFCl) for fluoropolymers simultaneously. The yield dependence of these two alkenes on experi- mental conditions has been studied. A laser-initiated chain process is supported by identifica- tion of Z--H intermediates in these reactions.展开更多
文摘The electron momentum spectra of outer valence orbitals 2e and 4a 1 of 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 4a 1 orbitals are also discussed and shows that 2e is predominantly fluorine lone pair orbital while 4a 1 C-F bonding orbital.
基金Project supported by the National Natural Science Foundation of China.
文摘The CO_2 laser induced room temperature reactions of CH_3CF_2H or another protium-donor CH_3CHClCH_3 with chlorine-atom donors (Z--Cl) CFCl_2CF_2Cl, CF_3CCl_3, CFCl_3 or CF_2Cl_2, have been investigated. Some of these reactions can yield two important monomers (CF_2=CH_2 and CF_2=CFCl) for fluoropolymers simultaneously. The yield dependence of these two alkenes on experi- mental conditions has been studied. A laser-initiated chain process is supported by identifica- tion of Z--H intermediates in these reactions.
