Solvation Effects of Complex Anions in Cryolite Melt

1999 ◽  
Vol 64 (9) ◽  
pp. 1385-1392
Author(s):  
Štefan Varga ◽  
Pavel Mach ◽  
Ladislav Turi Nagy
Keyword(s):  
Density Functional ◽  
Equilibrium Constants ◽  
A Posteriori ◽  
Solvation Effects ◽  
Reaction Field ◽  
Hartree Fock ◽  
Solvation Energies ◽  
Self Consistent ◽  
Complex Anions

Equilibrium constants of the main dissociation scheme of cryolite complex anions and corresponding solvation energies are calculated using both the Hartree-Fock and density-functional schemes with direct inclusion of the reaction field into the Hamiltonian in a self-consistent way. The results are compared with previous a posteriori static-reaction-field calculations.

Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods

2008 ◽  
Vol 10 (13) ◽  
pp. 1748 ◽  
Author(s):  
Markus K. Armbruster ◽  
Florian Weigend ◽  
Christoph van Wüllen ◽  
Wim Klopper
Keyword(s):  
Density Functional ◽  
Spin Orbit ◽  
Hartree Fock ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Self Consistent ◽  
Spin Orbit Interactions ◽  
Consistent Treatment

Combined Density Functional, Self-Consistent Reaction Field Model of Solvation

1995 ◽  
Vol 99 (3) ◽  
pp. 921-924 ◽  
Author(s):  
Richard J. Hall ◽  
Mark M. Davidson ◽  
Neil A. Burton ◽  
Ian H. Hillier
Keyword(s):  
Density Functional ◽  
Field Model ◽  
Reaction Field ◽  
Self Consistent

Calculation of solvation energies: the self-consistent multipole moment reaction field method

1996 ◽  
Vol 88 (1) ◽  
pp. 173-185 ◽  
Author(s):  
T.-X. LU ◽  
G.B. BACSKAY ◽  
A.D. J. HAYMET
Keyword(s):  
Field Method ◽  
Multipole Moment ◽  
The Self ◽  
Reaction Field ◽  
Solvation Energies ◽  
Self Consistent
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