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Computational Approach to the Study of Thermal Spin Crossover Phenomena
Rudavskyi, Andrii; Sousa Romero, Carmen; Graaf, Cohen de; Havenith, Remco W. A.; Broer, R.
Universitat de Barcelona
The key parameters associated to the thermally induced spin crossover process have been calculated for a series of Fe(II) complexes with mono-, bi-, and tridentate ligands. Combination of density functional theory calculations for the geometries and for normal vibrational modes, and highly correlated wave function methods for the energies, allows us to accurately compute the entropy variation associated to the spin transition and the zero-point corrected energy difference between the low- and high-spin states. From these values, the transition temperature, T 1/2, is estimated for different compounds.
Metalls de transició
Simulació per ordinador
Spin (Física nuclear)
Transition metals
Computer simulation
Nuclear spin
(c) American Institute of Physics , 2014
American Institute of Physics

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