A Zero-Order Electronic Structure Model for Ionic Diatomic Molecules

1988 ◽  
pp. 333-334
Author(s):  
Robert W. Field
Keyword(s):  
Electronic Structure ◽  
Diatomic Molecules ◽  
Zero Order ◽  
Structure Model

scholarly journals A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

2012 ◽  
Vol 400 ◽  
pp. 8-12 ◽  
Author(s):  
Santhanamoorthi Nachimuthu ◽  
Jiali Gao ◽  
Donald G. Truhlar
Keyword(s):  
Electronic Structure ◽  
Proton Transfer ◽  
Test Suite ◽  
Structure Model ◽  
Benchmark Test

Luminescent Amorphous Silicon Layers

1997 ◽  
Vol 486 ◽  
Author(s):  
G. Allan ◽  
C. Delerue ◽  
M. Lannoo
Keyword(s):  
Electronic Structure ◽  
Amorphous Silicon ◽  
Radiative Recombination ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Blue Shift ◽  
Localized States ◽  
Structure Model ◽  
Radiative Recombination Rate ◽  
Tight Binding Approximation

AbstractThe electronic structure of amorphous silicon layers has been calculated within the empirical tight binding approximation using the Wooten-Winer-Weaire atomic structure model. We predict an important blue shift due to the confinement for layer thickness below 3 nm and we compare with crystalline silicon layers. The radiative recombination rate is enhanced by the disorder and the confinement but remains quite small. The comparison of our results with experimental results shows that the density of defects and localized states in the studied samples must be quite small.

scholarly journals High Resolution Spectroscopy With Molecular Beams and Tunable Lasers

1998 ◽  
Vol 18 (1-2) ◽  
pp. 1-11 ◽  
Author(s):  
R. Vetter ◽  
P. Luc ◽  
C. Amiot
Keyword(s):  
Electronic Structure ◽  
High Resolution ◽  
Diatomic Molecules ◽  
Reaction Dynamics ◽  
Molecular Beams ◽  
Tunable Lasers ◽  
High Resolution Spectroscopy ◽  
Absorption Bands ◽  
Quantum Numbers ◽  
Laser Techniques

High resolution Doppler-free laser techniques are used in beam experiments to improve the spectroscopic description of complex diatomic molecules. The case of TiO is considered here for its implication in reaction dynamics studies and its interest in Astrophysics. Two absorption bands in the visible have been analyzed: B3Π−X3 Δ(1−0) and c1Φ−a1 Δ(0−0). Owing to accurate wavenumber measurements, it has been possible to extend the analysis to high rotational quantum numbers and to carry out detailed spectroscopic calculations. They show that a careful revisiting of the TiO electronic structure is necessary.

scholarly journals Electronic Structure of the Simple Diatomic Molecules

1967 ◽  
Vol 40 ◽  
pp. 20-36
Author(s):  
Kunifusa Kayama ◽  
Eiichi Ishiguro
Keyword(s):  
Electronic Structure ◽  
Diatomic Molecules
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