The binding energy spectra and electron momentum distributions for the complete valence orbitals of ethanethiol were measured for the first time by binary （e, 2e） electron momentum spectroscopy employing non-coplana...The binding energy spectra and electron momentum distributions for the complete valence orbitals of ethanethiol were measured for the first time by binary （e, 2e） electron momentum spectroscopy employing non-coplanar symmetric kinematics at an impact energy of 1200 eV plus binding energy. The experimental results are generally consistent with the theoretical calculations using density functional theory and Hartree-Fock methods with various basis sets. A possible satellite line at 17.8 eV in binding energy spectrum was observed and studied by electron momentum spectroscopy.展开更多
Electron momentum distributions for 4a1 orbitals of serial freon molecules CFaC1, CF2Cl2, and CFCl3 （CFxC14-x, x=1-3） have been reanalyzed due to the severe discrepancies between theory and experiment in low momentu...Electron momentum distributions for 4a1 orbitals of serial freon molecules CFaC1, CF2Cl2, and CFCl3 （CFxC14-x, x=1-3） have been reanalyzed due to the severe discrepancies between theory and experiment in low momentum region. The tentative calculations using equilibrium geometries of molecular ions have exhibited a great improvement in agreement with the experimental data, which suggests that the molecular geometry distortion may be responsible for the observed high intensities at p〈0.5 a.u.. Further analyses show that the severe discrepancies at low momentum region mainly arise from the influence of molecular geometry distortion on C-Cl bonding electron density distributions.展开更多
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10734040） and the Foundation for Major Research Program of Education Department of Anhui Province （No.ZD2007002-1）.
文摘The binding energy spectra and electron momentum distributions for the complete valence orbitals of ethanethiol were measured for the first time by binary （e, 2e） electron momentum spectroscopy employing non-coplanar symmetric kinematics at an impact energy of 1200 eV plus binding energy. The experimental results are generally consistent with the theoretical calculations using density functional theory and Hartree-Fock methods with various basis sets. A possible satellite line at 17.8 eV in binding energy spectrum was observed and studied by electron momentum spectroscopy.
基金V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10734040） and the Chinese Academy of Science Knowledge Promotion Project （No.KJCXI-YW-N30）. The authors also gratefully acknowledge Professor C. E. Brion from University of British Columbia （UBC） in Canada for supplying the HEMS and RESFOLD programs.
文摘Electron momentum distributions for 4a1 orbitals of serial freon molecules CFaC1, CF2Cl2, and CFCl3 （CFxC14-x, x=1-3） have been reanalyzed due to the severe discrepancies between theory and experiment in low momentum region. The tentative calculations using equilibrium geometries of molecular ions have exhibited a great improvement in agreement with the experimental data, which suggests that the molecular geometry distortion may be responsible for the observed high intensities at p〈0.5 a.u.. Further analyses show that the severe discrepancies at low momentum region mainly arise from the influence of molecular geometry distortion on C-Cl bonding electron density distributions.
