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

• Published in: Chinese journal of chemical physics Vol. 22; no. 6; pp. 642 - 648
• Main Authors: Shan, Xu, Xu, Chun-kai, Yin, Xiao-feng, Zhou, Li-xia, Xu, Ke-zun, Chen, Xiang-jun
• Format: Journal Article
• Language: Chinese; English
• Published: IOP Publishing 27.12.2009
• Subjects: 几何失真; 分子离子; 区域试验; 平衡几何构型; 电子动量分布; 电子密度分布; 证据; 轨道
• ISSN: 1674-0068; 2327-2244
• DOI: 10.1088/1674-0068/22/06/642-648

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.