Structural dependence of magnetic exchange coupling parameters in transition-metal complexes

Magnetic exchange coupling parameters are routinely calculated within same structures for high- and low-spin states, neglecting structural relaxations and temperature effects present in measurements. To estimate these effects, we calculate magnetic couplings in a set of transition-metal complexes by...

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Detalles Bibliográficos
Autores principales:	Melo, J.I., Phillips, J.J., Peralta, J.E.
Formato:	JOUR
Materias:	Crystal units Experimental values Gas-phase structures Magnetic exchange coupling Relaxation effect Spin configurations Structural dependence Transition-metal complex Zero temperatures Zero-point energies Exchange coupling Magnetic couplings Metal complexes Structural relaxation Transition metals
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00092614_v557_n_p110_Melo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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