scholarly journals CCSD-PCM: Improving upon the reference reaction field approximation at no cost

2011 ◽  
Vol 135 (7) ◽  
pp. 074113 ◽  
Author(s):  
Marco Caricato
Keyword(s):  
Field Approximation ◽  
Reaction Field ◽  
Reference Reaction

Reaction Field Approximation for the Longitudinal Susceptibility of CsNiF3

1980 ◽  
Vol 100 (1) ◽  
pp. K63-K65 ◽  
Author(s):  
M. V. Gusmão ◽  
C. Scherer
Keyword(s):  
Field Approximation ◽  
Reaction Field

Variational Approach to Electron Transfer in Bridged Diruthenium Complexes

2004 ◽  
Vol 218 (5) ◽  
pp. 611-622 ◽  
Author(s):  
Elena Vollmer ◽  
Mattias Kordel ◽  
Thorsten Koslowski
Keyword(s):  
Electron Transfer ◽  
Tight Binding ◽  
Mean Field ◽  
Field Approximation ◽  
Mean Field Approximation ◽  
Charge Delocalization ◽  
Reaction Field ◽  
Hartree Fock ◽  
Charge Transfer Rate ◽  
Spin Pairing

AbstractIn this work, we address the energetics of electron transfer in bridged diruthenium complexes from a theoretical and numerical perspective. The electronic structure of the bridged complexes is described by a tight-binding Hamiltonian, which is extended by an on-site spin pairing energy. The coupling of the system to a polarizable solvent is taken into account by a nonretarded reaction field. The resulting nonlinear Hamiltonian is solved within the Hartree–Fock mean-field approximation, and the emerging potential energy surface is analysed using Marcus´ theory of electron transfer reactions. For the systems studied here, the charge transfer rate depends on the chemical nature of the bridge rather than the intermetal distance. We discuss the special nature of the Creutz–Taube cation, which is on the border of charge delocalization.

Reaction field approximation for inhomogeneous ferromagnets

1983 ◽  
Vol 116 (1) ◽  
pp. 217-225 ◽  
Author(s):  
L. Wojtczak ◽  
T. Balcerzak
Keyword(s):  
Field Approximation ◽  
Reaction Field
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