Ab initio calculations of the transfer parameters and coulombic repulsion and estimation of their effects on the electron delocalization and magnetic coupling in mixed-valence Keggin polyoxotungstates

Polyhedron ◽  
2003 ◽  
Vol 22 (14-17) ◽  
pp. 2331-2337 ◽  
Author(s):  
Nicolas Suaud ◽  
Alejandro Gaita-Ariño ◽  
Juan Modesto Clemente-Juan ◽  
José Sánchez-Marı́n ◽  
Eugenio Coronado
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Mixed Valence ◽  
Magnetic Coupling ◽  
Electron Delocalization ◽  
Coulombic Repulsion ◽  
Transfer Parameters

scholarly journals Electron Delocalization in Mixed-Valence Keggin Polyoxometalates. Ab Initio Calculation of the Local Effective Transfer Integrals and Its Consequences on the Spin Coupling

2002 ◽  
Vol 124 (50) ◽  
pp. 15134-15140 ◽  
Author(s):  
Nicolas Suaud ◽  
Alejandro Gaita-Ariño ◽  
Juan Modesto Clemente-Juan ◽  
José Sánchez-Marín ◽  
Eugenio Coronado
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Mixed Valence ◽  
Spin Coupling ◽  
Electron Delocalization ◽  
Transfer Integrals ◽  
Effective Transfer

Analysis of the Magnetic Coupling in M3(dpa)4Cl2Systems (M = Ni, Pd, Cu, Ag) by Ab Initio Calculations

2010 ◽  
Vol 114 (4) ◽  
pp. 2028-2037 ◽  
Author(s):  
Zahra Tabookht ◽  
Xavier López ◽  
Coen de Graaf
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Coupling

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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