A model electronic Hamiltonian to describe low‐lying d–d and metal‐to‐ligand charge‐transfer excited states of [Fe(bpy)3]2+
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DOI: 10.1002/jcc.26444
Abstract: A simple practical method to compute both d–d and metal‐to‐ligand charge‐transfer (MLCT) excited states of iron(II) polypyridyl complexes is proposed for use in simulation studies. Specifically, a model electronic Hamiltonian developed previously for d–d excited… read more here.
Keywords: ligand charge; low lying; model; metal ligand ... See more keywords