Electron momentum spectroscopy of CF2Cl2: experimental and theoretical momentum profiles for outer valence orbitals.
Electron momentum distributions for outer valence orbitals of CF2Cl2 have been obtained by (e,2e) electron momentum spectroscopy at an incident energy of 1200 eV + binding energy. The experimental electron momentum profiles are compared with Hartree-Fock and density functional theory (DFT) calculations using B3LYP hybrid functional with the 6-31G and 6-311+G* basis sets. Generally, the shapes of the experimental momentum profiles are well reproduced by DFT calculations using larger basis sets 6-311 + G*. An attempt has been made to clarify the ordering of the outer valence orbitals, which have been in controversy, by comparing experimental results with B3LYP/6-311 + G* calculations.
Chen
XiangJun
X
Hefei National Laboratory of Physical Sciences at Microscale, Key Laboratory of Bond Selective Chemistry, Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui, 230026, People's Republic of China. xjun@ustc.edu.cn
Zhou
LiXia
L
Zhang
XuHuai
X
Yin
XiaoFeng
X
Xu
ChunKai
C
Shan
Xu
X
Wei
Zheng
Z
Xu
KeZun
K