Electron Momentum Distributions for 4a1 Orbitals of CFxCl4-x in Low Momentum Region： a Possible Evidence of Molecular Geometry Distortion

作     者：Xu Shan Chun-kai Xu Xiao-feng Yin Li-xia Zhou Ke-zun Xu Xiang-jun Chen 

作者机构：Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern PhysicsUniversity of Science and Technology of China Hefei 230026 China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2009年第22卷第6期

页      面：642-648,J0002页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0703[理学-化学] 0702[理学-物理学] 

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 

主　　题：(e 2e) Electron momentum spectroscopy Molecular geometry distortion Electron density distribution 

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.