The electronic spectrum of AgI2. Ab initio benchmark CASSCF + Averaged Coupled Pair Functional studies on the ligand-field states including spin-orbit couplings

2020 ◽  
Vol 373 ◽  
pp. 111355 ◽  
Author(s):  
Alejandro Ramírez-Solís
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Ligand Field ◽  
Spin Orbit ◽  
Functional Studies

An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling

2005 ◽  
Vol 311 (1-2) ◽  
pp. 35-44 ◽  
Author(s):  
K. Ellingsen ◽  
T. Saue ◽  
C. Pouchan ◽  
O. Gropen
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Ab Initio Study

scholarly journals Ab initio model potential calculations on the electronic spectrum of Ni2+‐doped MgO including correlation, spin–orbit and embedding effects

1996 ◽  
Vol 105 (13) ◽  
pp. 5321-5330 ◽  
Author(s):  
Rosa Llusar ◽  
Marcos Casarrubios ◽  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Model Potential ◽  
Spin Orbit

Ligand Field-Spin Orbit Energy Levels in the d4 and d6 Electron Configurations of Octahedral and Tetrahedral Symmetry

1974 ◽  
Vol 29 (1) ◽  
pp. 31-41 ◽  
Author(s):  
E. König ◽  
S. Kremer
Keyword(s):  
Strong Field ◽  
Energy Levels ◽  
Coulomb Repulsion ◽  
Orbit Interaction ◽  
Complete Agreement ◽  
Ligand Field ◽  
Spin Orbit ◽  
Tetrahedral Symmetry ◽  
Spin Orbit Interaction ◽  
Orbit Perturbation

The complete ligand field -Coulomb repulsion -spin orbit interaction matrices have been derived for the d4 and d6 electron configurations within octahedral (Oh) and tetrahedral (Td) symmetry. The calculations were perform ed in both the weak-field and strong-field coupling schemes and complete agreement of the results was achieved. The energy matrices are parametrically dependent on ligand field (Dq), Coulomb repulsion (B, C) and spin-orbit interaction (ζ). Correct energy diagrams are presentend which display the splittings by spin-orbit perturbation as well as the effect of configuration mixing. Applications to the interpretation of optical spectral data, to the detailed behavior at the crossover of ground terms, and to complete studies in magnetism are pointed out.

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