Ab initio model potential embedded cluster calculation of the absorption spectrum of Cs2GeF6:Mn4+. Large discrepancies between theory and experiment

2000 ◽  
Vol 80 (4-5) ◽  
pp. 623-635 ◽  
Author(s):  
Luis Seijo ◽  
Zoila Barandiar�n ◽  
Donald S. McClure
Keyword(s):  
Absorption Spectrum ◽  
Ab Initio ◽  
Model Potential ◽  
Cluster Calculation ◽  
Theory And Experiment

scholarly journals The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

2001 ◽  
Vol 114 (14) ◽  
pp. 6000-6006 ◽  
Author(s):  
Kyosuke Motegi ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Potential Method ◽  
Model Potential

Extensions to the spectrum of doubly excited Mg I in the vacuum ultraviolet

1978 ◽  
Vol 364 (1718) ◽  
pp. 353-366 ◽  
Keyword(s):  
Absorption Spectrum ◽  
Ab Initio ◽  
Electron Impact ◽  
Vacuum Ultraviolet ◽  
Background Radiation ◽  
Valence Shell ◽  
Electron Synchrotron ◽  
Doubly Excited ◽  
High Series ◽  
The Continuum

The absorption spectrum of Mg I vapour between 2000 and 700 ņ has been reinvestigated, using the continuum emitted by the Bonn 500 MeV electron synchrotron as the source of background radiation. Extensions to the double excitation spectrum of the valence shell have resulted and are compared with recent data obtained by electron impact spectroscopy. Ab initio calculations of the doubly excited configurations have been extended to high series members, and the transition from LS to jj coupling is shown to be responsible for the appearance of a 1 S 0 - 3 P 1 series not previously detected by photoabsorption.

On the nature of the ground state of Cr(V) defects in YVO4: An ab initio model potential embedded-cluster study

2002 ◽  
Vol 90 (2) ◽  
pp. 751-758 ◽  
Author(s):  
José Luis Pascual ◽  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Model Potential
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