Electronic Structure of f1 Actinide Complexes. 1. Nonrelativistic and Relativistic Calculations of the Optical Transition Energies of AnX6q- Complexes

1995 ◽  
Vol 34 (10) ◽  
pp. 2735-2744 ◽  
Author(s):  
Nikolas Kaltsoyannis ◽  
Bruce E. Bursten
Keyword(s):  
Electronic Structure ◽  
Optical Transition ◽  
Transition Energies

Effects of In-Plane π’ Bonding on Electronic Transition Energies for Inorganic Polymers

1989 ◽  
Vol 173 ◽  
Author(s):  
Kim F. Ferris ◽  
Steven M. Risser ◽  
Angela K. Hanson
Keyword(s):  
Electronic Structure ◽  
Optical Transition ◽  
Inorganic Polymers ◽  
Contour Analysis ◽  
Bond Polarity ◽  
Polymeric Systems ◽  
Transition Energies ◽  
Vertical Ionization Energy ◽  
Semi Empirical ◽  
Electronic Transition Energies

ABSTRACTThe electronic structure of organic and inorganic polymeric systems are well described in terms of their molecular symmetry, even with the large bond polarity shown by such systems as polyphosphazenes. We have performed calculations using the semi-empirical CNDO/1 method to determine the valence electronic structure for a series of model phosphonitrilic and organic compounds. The optical transition energies for phosphonitrilic compounds are greater than their organic counterparts as a result of in-plane π’ bonding interactions. The extent of these interactions is modulated by the electronegativity of the substituent groups on the phosphorus atoms. We report values for the vertical ionization energy and electronic absorption wavelengths, and use molecular orbital contour analysis to show the effects of ligand electronegativity on the π’ network.

Electronic structure and optical transition energies of theUcenter in alkaline-earth fluorides

1978 ◽  
Vol 18 (4) ◽  
pp. 1977-1985 ◽  
Author(s):  
L. E. Oliveira ◽  
B. Maffeo ◽  
H. S. Brandi ◽  
M. L. de Siqueira
Keyword(s):  
Electronic Structure ◽  
Alkaline Earth ◽  
Optical Transition ◽  
Transition Energies

scholarly journals Universal Kataura Plot for Optical Transition Energies of Single-Walled Carbon Nanotubes (abstract)

2009 ◽  
Author(s):  
Jong Hyun Choi ◽  
Michael S. Strano ◽  
Beverly Karplus Hartline ◽  
Renee K. Horton ◽  
Catherine M. Kaicher
Keyword(s):  
Carbon Nanotubes ◽  
Optical Transition ◽  
Single Walled Carbon Nanotubes ◽  
Transition Energies ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Interband Optical Transition Energies in Type-II PbSe/PbS Core/Shell Quantum Dots

2017 ◽  
Vol 6 (1) ◽  
pp. 80-86
Author(s):  
S. N. Saravanamoorthy ◽  
A. John Peter
Keyword(s):  
Quantum Dots ◽  
Optical Properties ◽  
Shell Thickness ◽  
Optical Transition ◽  
Hole Pair ◽  
Core Shell ◽  
Type Ii ◽  
Electron Hole ◽  
Transition Energies ◽  
Electron Hole Pair

Electronic and optical properties of Type-II lead based core/shell semiconducting quantum dots are reported. Binding energies of electron–hole pair, optical transition energies and the absorption coefficients are investigated taking into account the geometrical confinement in PbSe/PbS core/shell quantum dot nanostructure. The energies are obtained with the increase of shell thickness for various inner core radii. The probability densities of electron and hole wave functions of radial coordinate of the core PbSe and PbS shell quantum dots are presented. The optical transition energy with the spatial confinement is brought out. The electronic properties are obtained using variational approach whereas the compact density matrix method is employed for the nonlinear optical properties. The results show that (i) a decrease in binding energy is obtained when the shell thickness increases due to more separation of electron–hole pair and (ii) the energy band gap decreases with the increase in the shell thickness resulting in the reduction of the higher energy interband transitions.

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