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

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.

DFT studies of the electronic structure and geometry of 18-crown-6, hexaaza[18]annulene, and their complexes with cations of the heavier alkali and alkaline earth metals

2008 ◽  
Vol 361 (7) ◽  
pp. 2166-2171 ◽  
Author(s):  
Melissa Gajewski ◽  
Jack Tuszynski ◽  
Hirotoshi Mori ◽  
Eisaku Miyoshi ◽  
Mariusz Klobukowski
Keyword(s):  
Electronic Structure ◽  
Alkaline Earth ◽  
Alkaline Earth Metals ◽  
Dft Studies

Electronic Structure of Alkaline-Earth Fluorides Studied by Model Clusters. I. Ground State

1997 ◽  
Vol 66 (4) ◽  
pp. 1074-1078 ◽  
Author(s):  
Takashi Ikeda ◽  
Hideyuki Kobayashi ◽  
Yoshihiro Ohmura ◽  
Hirohide Nakamatsu ◽  
Takeshi Mukoyama
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Alkaline Earth
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