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• W1498808510 abstract "This chapter explores the application of computational chemistry in its broadest sense to the calculation of spin state energetics of coordination complexes. Many applications of theory have not been directed to spin crossover (SCO) per se although clearly any method which can accurately predict the relative energies of different spin states could be applied to SCO. The chapter is arranged roughly along historical lines beginning with early crystal field theory (CFT) and valence bond (VB) approaches, which provided a qualitative description of spin states. It then discusses ab initio quantum mechanics and density functional theory (DFT). The chapter finally explores empirical methods, which use parameters to make computations significantly faster. These include semi-empirical MO theory and ligand field molecular mechanics. As for the future, the undoubted success of DFT and ligand field molecular mechanics (LFMM) to capture spin state energies of isolated complexes needs to be taken into solid state." @default.
• W1498808510 created "2016-06-24" @default.
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• W1498808510 date "2013-01-18" @default.
• W1498808510 modified "2023-10-17" @default.
• W1498808510 title "Theoretical Prediction of Spin-Crossover at the Molecular Level" @default.
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• W1498808510 doi "https://doi.org/10.1002/9781118519301.ch17" @default.
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