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

Ab initio calculation of nuclear spin—spin coupling constant of HF and CN−

1982 ◽  
Vol 69 (3) ◽  
pp. 323-328 ◽  
Author(s):  
M.T. Rayez ◽  
E. Neumann ◽  
J. Hoarau ◽  
F. Achard
Keyword(s):  
Ab Initio ◽  
Nuclear Spin ◽  
Ab Initio Calculation ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Spin Spin Coupling
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