Theoretical Analysis of the Electronic Structure and Molecular Properties of the Alkali Halides. II. Sodium Fluoride

1967 ◽  
Vol 47 (12) ◽  
pp. 5295-5302 ◽  
Author(s):  
Robert L. Matcha
Keyword(s):  
Electronic Structure ◽  
Theoretical Analysis ◽  
Sodium Fluoride ◽  
Alkali Halides ◽  
Molecular Properties

Crystal excitation: survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals

1992 ◽  
Vol 341 (1661) ◽  
pp. 221-231 ◽  
Keyword(s):  
Electronic Structure ◽  
Alkali Halides ◽  
Oxide Materials ◽  
Theoretical Methods ◽  
Hartree Fock ◽  
Cluster Calculations ◽  
Quantum Cluster ◽  
Similarities And Differences

To model successfully the diversity of electronic structure exhibited by excitons in alkali halides and in oxide materials, it is necessary to use a variety or combination of theoretical methods. In this review we restrict our discussion to the results of embedded quantum cluster calculations. By considering the results of such studies, it is possible to recognize the general similarities and differences in detail between the various exciton models in these materials.

Electronic structure and molecular properties of the octacyanorhenate [Re(CN)8]3− and [Re(CN)8]2− complexes

2006 ◽  
Vol 422 (1-3) ◽  
pp. 89-94 ◽  
Author(s):  
Jorge David ◽  
Fernando Mendizábal ◽  
Ramiro Arratia-Pérez
Keyword(s):  
Electronic Structure ◽  
Molecular Properties
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