CF_2BrCl分子近域轨道的电子动量谱学研究(英文)  

Electron Momentum Spectroscopy of the Frontier Molecular Orbitals of CF_2BrCl

作　　者：单旭[1] 陈丽清[1] 陈向军[1] 杨学峰[1] 李中军[1] 刘涛[1] 郑延友[1] 徐克尊[1] 

机构地区：[1]合肥微尺度物质科学国家实验室,中国科学技术大学近代物理系,合肥230026

出　　处：《Chinese Journal of Chemical Physics》2005年第3期295-297,共3页化学物理学报（英文）

基　　金：ProjectsupportedbytheNationalNaturalScienceFoundationofChina(10474090,10134010)andtheProgramforNewCenturyExcellentTalentsinUniversity.

摘　　要：The frontier molecular orbitals （HOMO and NHOMO） of CF2BrCl molecule have been firstly investigated by （e,2e） electron momentum spectroscopy. The experimental momentum profiles are compared with the theoretical profiles employing Hartree-Fock and density functional theory with 6-31G and 6-311+G（d） basis sets. Both HF and DFT calculations using 6-311+G（d） basis set can well describe the experiment, whereas those calculated using 6-31G basis set largely underestimate the experiment at the low momentum region. Furthermore, orbital electron density images show that HOMO and NHOMO have a mixed character of the bromine and chlorine lone pairs.The frontier molecular orbitals (HOMO and NHOMO) of CF2BrCl molecule have been firstly investigated by (e,2e) electron momentum spectroscopy. The experimental momentum profiles are compared with the theoretical profiles employing Hartree-Fock and density functional theory with 6-31G and 6-311 + G(d) basis sets. Both HF and DFT calculations using 6-311 + G(d) basis set can well describe the experiment, whereas those calculated using 6-31G basis set largely underestimate the experiment at the low momentum region. Furthermore, orbital electron density images show that HOMO and NHOMO have a mixed character of the bromine and chlorine lone pairs.

关 键 词：电子动量谱学 Hanree-Fock 密度泛函理论 

分 类 号：O561.3[理学—原子与分子物理]