Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy

2014 ◽  
Vol 23 (6) ◽  
pp. 063403 ◽  
Author(s):  
Yuan Liu ◽  
Ling-Fung Cheung ◽  
Chuan-Gang Ning
Keyword(s):  
Molecular Orbitals ◽  
Electron Momentum ◽  
Localized Molecular Orbitals ◽  
Electron Momentum Spectroscopy

Electron momentum spectroscopy of the highest occupied molecular orbitals of chlorobromomethane

2006 ◽  
Vol 1 (4) ◽  
pp. 424-427
Author(s):  
Xue-feng Yang ◽  
Fang Wu ◽  
Xu Shan ◽  
Mi Yan ◽  
Ke-dong Wang ◽  
...  
Keyword(s):  
Molecular Orbitals ◽  
Electron Momentum ◽  
Electron Momentum Spectroscopy ◽  
Highest Occupied Molecular Orbitals

Temperature-Dependent Electron Momentum Spectroscopy on the Molecular Orbitals of Dimethyl Ether

2020 ◽  
Vol 124 (49) ◽  
pp. 10258-10265
Author(s):  
Noboru Watanabe ◽  
Keita Takahashi ◽  
Kimihiro Sato ◽  
Masahiko Takahashi
Keyword(s):  
Dimethyl Ether ◽  
Molecular Orbitals ◽  
Temperature Dependent ◽  
Electron Momentum ◽  
Electron Momentum Spectroscopy

Electron momentum spectroscopy of atoms, molecules, and thin films

1999 ◽  
Vol 169 (10) ◽  
pp. 1111 ◽  
Author(s):  
Vladimir G. Neudachin ◽  
Yurii V. Popov ◽  
Yurii F. Smirnov
Keyword(s):  
Thin Films ◽  
Electron Momentum ◽  
Electron Momentum Spectroscopy

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

Electron momentum spectroscopy of N2O

2003 ◽  
Vol 133 (1-3) ◽  
pp. 113-121 ◽  
Author(s):  
Y. Khajuria ◽  
M. Takahashi ◽  
Y. Udagawa
Keyword(s):  
Electron Momentum ◽  
Electron Momentum Spectroscopy

Unitary Optimization of Localized Molecular Orbitals

2013 ◽  
Vol 9 (12) ◽  
pp. 5365-5372 ◽  
Author(s):  
Susi Lehtola ◽  
Hannes Jónsson
Keyword(s):  
Molecular Orbitals ◽  
Localized Molecular Orbitals
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