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Title: Computational Approach to the Study of Thermal Spin Crossover Phenomena
Author: Rudavskyi, Andrii
Sousa Romero, Carmen
Graaf, Cohen de
Havenith, Remco W. A.
Broer, R.
Keywords: Metalls de transició
Simulació per ordinador
Spin (Física nuclear)
Transition metals
Computer simulation
Nuclear spin
Issue Date: 2014
Publisher: American Institute of Physics
Abstract: 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.
Note: Reproducció del document publicat a:
It is part of: Journal of Chemical Physics, 2014, vol. 140, p. 184318-1-184318-8
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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