The outer valance orbital electron densities of cyclopentane by binary (e,2e) spectroscopy.
The binding energy spectra and electron distributions in momentum space of the valence orbitals of cyclopentane (C(5)H(10)) are studied by Electron Momentum Spectroscopy (EMS) in a noncoplanar symmetric geometry. The impact energy was 1200 eV plus binding energy and energy resolution of the EMS spectrometer was 1.2 eV. The experimental momentum profiles of the outer valence orbitals are compared with the theoretical momentum distributions calculated using Hartree-Fock and density functional theory (DFT) methods. The shapes of the experimental momentum distributions are generally quite well described by both the Hartree-Fock and DFT calculations when the large and diffuse basis sets are used.
Deng
J K
JK
Department of Physics, Tsinghua University, Beijing 100084, People's Republic of China. djk-dmp@mail.tsinghua.edu.cn
Li
G Q
GQ
Wang
F
F
Su
G L
GL
Ning
C G
CG
Zhang
T
T
Ren
X G
XG
Wang
Y
Y
Zheng
Y
Y