| Electron Momentum Distributions for 4a1 Orbitals of CFxCl4-x in Low Momentum Region： a Possible Evidence of Molecular Geometry Distortion |
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| 基金项目： | 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. |
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| 摘 要： | 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.
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| 关 键 词： | 电子动量分布 分子离子 几何失真 轨道 证据 平衡几何构型 电子密度分布 区域试验 |
Electron Momentum Distributions for 4a1 Orbitals of CFxCl4-x in Low Momentum Region: a Possible Evidence of Molecular Geometry Distortion |
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| Authors: | Xu Shan Chun-kai Xu Xiao-feng Yin Li-xia Zhou Ke-zun Xu Xiang-jun Chen |
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| Abstract: | Electron momentum distributions for 4a1 orbitals of serial freon molecules CF3Cl, CF2Cl2,and CFCl3 (CFxCl4-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. |
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| Keywords: | （e 2e） Electron momentum spectroscopy Molecular geometry distortion Electron density distribution |
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