CFCl_3分子2e和4a_1轨道的电子动量谱研究  

An Electron Momentum Spectroscopy Investigation onOuter Valence Orbitals 2e and 4a_1 of Trichlorofluoromethane

作　　者：尹晓峰[1] 陈向军[1] 张虚怀[1] 徐春凯[1] 单旭[1] 魏征[1] 徐克尊[1] 

机构地区：[1]中国科学院选键化学重点实验室

出　　处：《Chinese Journal of Chemical Physics》2003年第4期241-243,共3页化学物理学报（英文）

基　　金：国家自然科学基金资助项目 (10 1340 10 ;19974 0 4 0 );高等学校博士学科点专项科研基金 (2 0 0 2 0 35 80 0 8)资助项目

摘　　要：The electron momentum spectra of outer valence orbitals 2e and 4a 1 of trichlorofluoromethane have been measured by binary (e, 2e) electron momentum spectroscopy at impact energy of 1200 eV plus binding energy and symmetric non-coplanar geometry. The experimental momentum profiles of these two orbitals are compared with theoretical momentum profiles calculated by Hartree-Fock (HF) and Density Functional Theory (DFT) using different-sized basis sets.Generally, DFT calculations reproduce the experimental results better than HF calculations. The characters of 2e and 4a 1 orbitals are also discussed and shows that 2e is predominantly fluorine lone pair orbital while 4a 1 C-F bonding orbital.The electron momentum spectra of outer valence orbitals 2e and 4a(1) of trichlorofluoromethane have been measured by binary ( e, 2e) electron momentum spectroscopy at impact energy of 1200 eV plus binding energy and symmetric non-coplanar geometry. The experimental momentum profiles of these two orbitals are compared with theoretical momentum profiles calculated by Hartree-Fock (HF) and Density Functional Theory (DFT) using different-sized basis sets. Generally, DFT calculations reproduce the experimental results better than HF calculations. The characters of 2e and 4a(1) orbitals are also discussed and shows that 2e is predominantly fluorine tone pair orbital while 4a(1) C - F bonding orbital.

关 键 词：CFCl3 电子动量谱 HARTREE-FOCK 密度泛函 

分 类 号：O641.1[理学—物理化学]