Investigation of electron momentum distributions for outer valence orbitals of trichlorofluoromethane by (e, 2e) electron momentum spectroscopy

2006 ◽  
Vol 153 (1-2) ◽  
pp. 58-64 ◽  
Author(s):  
L.X. Zhou ◽  
X. Shan ◽  
X.J. Chen ◽  
X.F. Yin ◽  
X.H. Zhang ◽  
...  
Keyword(s):  
Electron Momentum ◽  
Electron Momentum Spectroscopy ◽  
Momentum Distributions ◽  
Outer Valence

Vibrational effects on electron momentum distributions of outer valence orbitals of benzene

2020 ◽  
Vol 29 (2) ◽  
pp. 023402
Author(s):  
Yu Zhang ◽  
Shanshan Niu ◽  
Yaguo Tang ◽  
Yichun Wang ◽  
Xu Shan ◽  
...  
Keyword(s):  
Electron Momentum ◽  
Momentum Distributions ◽  
Outer Valence

An electron momentum spectroscopy study of the outer valence orbitals of chlorodifluoromethane

2004 ◽  
Vol 299 (1) ◽  
pp. 17-24 ◽  
Author(s):  
XuHuai Zhang ◽  
XiangJun Chen ◽  
Chunkai Xu ◽  
ChangChun Jia ◽  
XiaoFeng Yin ◽  
...  
Keyword(s):  
Spectroscopy Study ◽  
Electron Momentum ◽  
Electron Momentum Spectroscopy ◽  
Outer Valence

scholarly journals Application of DFT and EMS to the Study of Strained Organic Molecules

1998 ◽  
Vol 51 (4) ◽  
pp. 707 ◽  
Author(s):  
W. Adcock ◽  
M. J. Brunger ◽  
M. T. Michalewicz ◽  
D. A. Winkler
Keyword(s):  
Wave Function ◽  
Density Functional ◽  
Impulse Approximation ◽  
Basis Sets ◽  
Functional Theory ◽  
Electron Momentum ◽  
Plane Wave Impulse Approximation ◽  
Electron Momentum Spectroscopy ◽  
Momentum Distributions ◽  
Self Consistent Field

Electron momentum spectroscopy (EMS) studies of the valence shells of [1.1.1]propellane, 1,3-butadiene, ethylene oxide and cubane are reviewed. Binding energy spectra were measured in the energy regime of 3·5–46·5 eV over a range of different target electron momenta, so that momentum distributions (MDs) could be determined for each ion state. Each experimental electron momentum distribution is compared with those calculated in the plane wave impulse approximation (PWIA) using both a triple-? plus polarisation level self-consistent field (SCF) wave function and a further range of basis sets as calculated using density functional theory (DFT). A critical comparison between the experimental and theoretical momentum distributions allows us to determine the ‘optimum’ wave function for each molecule from the basis sets we studied. This ‘optimum’ wave function then allows us to investigate chemically or biologically significant molecular properties of these molecules. EMS-DFT also shows promise in elucidating the character of molecular orbitals and the hybridisation state of atoms.

Electron momentum spectroscopy study of outer valence electronic structure of pyrrole

2019 ◽  
Vol 517 ◽  
pp. 54-59 ◽  
Author(s):  
Zhean Li ◽  
Yaguo Tang ◽  
Zhaohui Liu ◽  
Shanshan Niu ◽  
Xu Shan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spectroscopy Study ◽  
Electron Momentum ◽  
Electron Momentum Spectroscopy ◽  
Outer Valence ◽  
Valence Electronic Structure
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