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Cover Image, Volume 113, Issue 1
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24365
Subject(s) - multiplet , cover (algebra) , computer science , theoretical physics , physics , quantum mechanics , engineering , mechanical engineering , spectral line
Shown on the cover is a recently reported iron(IV)‐oxo complex with an (unusual) high‐spin (S52) state. The correct description of multiplet states by theory is challenging as described in the Perspective by Marcel Swart on page on page 2 . Different occupations of metal d‐orbitals lead to different multiplet spin states, which are important for metal‐oxo complexes, exchange‐enhanced reactivity, spin‐crossover and catalysis. Fortunately, recently some progress has been made towards understanding, and predicting, the drawbacks and successes of computational methods for these spinstate phenomena.