scholarly journals Determination of the symmetry of the highest occupied molecular orbitals of SF6

2019 ◽  
Vol 68 (8) ◽  
pp. 080201
Author(s):  
Rui-Qi Wu ◽  
Ying-Chun Guo ◽  
Bing-Bing Wang
Keyword(s):  
Molecular Orbitals ◽  
Highest Occupied Molecular Orbitals

Electron capture by some molecules of biological significance and the determination of absolute electron affinities

1968 ◽  
Vol 21 (12) ◽  
pp. 2853 ◽  
Author(s):  
A Fulton ◽  
LE Lyons ◽  
GC Morris
Keyword(s):  
Electron Capture ◽  
Protoporphyrin Ix ◽  
Biological Significance ◽  
Molecular Orbitals ◽  
Electron Affinities ◽  
Metal Free ◽  
Capture Method

The electron capture method was applied to protoporphyrin IX and meso- porphyrin IX dimethyl esters, metal-free phthalocyanine, chlorophyll, riboflavine, nicotinamide, tetracene, and pentacene. The energy quantities obtained correlated with calculated energies of the lowest empty molecular orbitals of these molecules.

scholarly journals Molecular Structure Modulated Trap Distribution and Carrier Migration in Fluorinated Epoxy Resin

Molecules ◽  
2020 ◽  
Vol 25 (13) ◽  
pp. 3071 ◽  
Author(s):  
Jin Li ◽  
Yufan Wang ◽  
Zhaoyu Ran ◽  
Hang Yao ◽  
Boxue Du ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Surface Charge ◽  
Epoxy Resin ◽  
Mobility Model ◽  
Molecular Orbitals ◽  
Chemical Calculation ◽  
Dissipation Process ◽  
Highest Occupied Molecular Orbitals ◽  
Lowest Unoccupied Molecular Orbitals ◽  
Positively Charged

Surface charge accumulation on epoxy insulators is one of the most serious problems threatening the operation safety of the direct current gas-insulated transmission line (GIL), and can be efficiently inhibited by the surface modification technology. This paper investigated the mechanisms of fluorination modulated surface charge behaviors of epoxy resin through quantum chemical calculation (QCC) analysis of the molecular structure. The results show that after fluorination, the surface charge dissipation process of the epoxy sample is accelerated by the introduced shallow trap sites, which is further clarified by the carrier mobility model. The electron distribution probability of the highest occupied molecular orbitals (HOMO) under positive charging and the lowest unoccupied molecular orbitals (LUMO) under negative charging shows distinctive patterns. It is illustrated that electrons are likely to aggregate locally around benzenes for the positively charged molecular structure, while electrons tend to distribute all along the epoxy chain under negatively charging. The calculated results verify that fluorination can modulate surface charge behaviors of epoxy resin through redesigning its molecular structure, trap distribution and charging patterns.

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

scholarly journals The determination of molecular orbitals

1949 ◽  
Vol 198 (1052) ◽  
pp. 1-13 ◽  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbitals ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Energy States ◽  
Molecular Framework

In the molecular orbital theory of valency the electrons are assigned to the whole molecule rather than to atoms or to other localized parts. While the method has advantages in dealing with the properties of a molecule as a whole, such as its energy states, the extension of each orbital over the molecular framework is a disadvantage when dealing with localized properties such as directed bonds. This paper deals in a general way with the equations which molecular orbitals must satisfy, allowing for the exchange of electrons between orbitals. It is then shown that when molecules have properties of symmetry the equations can be transformed so as to be satisfied by orbitals which have the property of equivalence. These can be regarded under certain conditions as directed orbitals and the conditions for these are discussed. To illustrate the method molecules of the type XY 2 are considered.

Radical cation salt based on organic donor with close-lying highest occupied molecular orbitals

1991 ◽  
Vol 42 (3) ◽  
pp. 2301-2304 ◽  
Author(s):  
T. Bjørnholm ◽  
K. Bechgaard ◽  
P. Sommer-Larsen ◽  
G. Rindorf ◽  
N. Thorup
Keyword(s):  
Radical Cation ◽  
Molecular Orbitals ◽  
Radical Cation Salt ◽  
Highest Occupied Molecular Orbitals

Observational studies of imperfect carbon cage structures of C 60 by high-resolution scanning tunnelling microscopy

1994 ◽  
Vol 444 (1921) ◽  
pp. 325-332 ◽  
Keyword(s):  
High Resolution ◽  
Molecular Orbitals ◽  
Scanning Tunnelling Microscopy ◽  
Carbon Cage ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Dynamics Simulations ◽  
First Time ◽  
Highest Occupied Molecular Orbitals ◽  
Lowest Unoccupied Molecular Orbitals

Anomalies in the morphology of the carbon cage of C 60 clusters have been investigated with atomic level resolution using high-resolution scanning tunnelling microscopy. The imperfect carbon cages have been resolved in the finest detail, which, for the first time, provide a remarkable confirmation of a variety of theoretical defect structures recently predicted by molecular dynamics simulations. The observed tunnelling spectra are consistent with the theoretical contention that the gap between the highest occupied molecular orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO) for the clusters is decreased with the presence of defects.

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