scholarly journals The forming factors of high values of superconducting transition temperature Tc in 3d-transition metal compounds V. Particularities of ab initio cluster X_\alpha-discrete variation method (X_\alpha-DVM): exchange spin-spin electron interaction

2013 ◽  
Vol 7 ◽  
pp. 1157-1160
Author(s):  
Elmira Yuryeva ◽  
Anatoliy Yuryev
Keyword(s):  
Transition Temperature ◽  
Transition Metal ◽  
Ab Initio ◽  
Superconducting Transition Temperature ◽  
Transition Metal Compounds ◽  
Variation Method ◽  
Electron Interaction ◽  
Superconducting Transition ◽  
Discrete Variation ◽  
Metal Compounds

Ab initio CI calculation of K shell absorption spectra in transition metal compounds

1993 ◽  
Vol 174 (1) ◽  
pp. 57-70 ◽  
Author(s):  
G. Fronzoni ◽  
P. Decleva ◽  
A. Lisini
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Transition Metal Compounds ◽  
Metal Compounds ◽  
Ci Calculation

∆SCF and Transition Operator (TO) Calculations in the Theoretical Determination of Vertical Ionization Energies in Transition Metal Compounds

1981 ◽  
Vol 36 (11) ◽  
pp. 1205-1212 ◽  
Author(s):  
Michael C. Böhm
Keyword(s):  
Transition Metal ◽  
Transition Metal Compounds ◽  
Transition Operator ◽  
Electron Interaction ◽  
Third Order ◽  
Metal Compounds ◽  
Ionization Energies ◽  
Valence Region ◽  
Vertical Ionization Potentials ◽  
The Difference

The interrelation between theoretically determined vertical ionization potentials in transition metal compounds based on the ∆SCF approximation (Iv,j∆SCF) and based on the “transition operator (TO)” method (Iv,jTO) has been investigated. Numerical results in the outer valence region have been obtained by means of semiempirical INDO calculations. The difference between the calculated ionization energies (Iv,j∆SCF and Iv,jTO) is enlarged with increasing atomic numbers of the transition metal center due to noncompensating terms in third order of perturbation. The neces­sary conditions for the imbalance of both theoretical procedures are large two-electron interaction integrals and highly populated transition metal hole-states. Both requirements are enhanced by going from the left side of the 3d series to the extreme right. For d4-d6 complexes a simplified expression for Iv,j∆SCF has been derived containing only one third order element.

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