Comparative analysis of the Ising-like Hamiltonian and molecularstatistical models of spin crossover

摘要

Theoretical background and practical consequences of the use of the title models toparameterise equilibria between high-spin and low-spin isomers of transition metalscomplexes in the solid state are analysed. These models yield formally identicaldescriptions of one-step spin crossover systems, however, they assign different meaning toformal parameters. The fundamental difference of between the analysed models revealsitself in the description of two-step spin crossover systems. The molecular statistical modelexplicitly takes into account molecular interactions and ordering whereas the Ising-likeHamiltonian model considers HS-LS transitions, of independent molecules occurring ininteracting sublattices.