Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

[Display omitted] •Ab-initio ligand field theory –a new perspective in ligand field paradigm.•Bridging quantum chemistry and ligand-field theory.•Experimental trends in ligand field parameters are well reproduced.•Spin-allowed d-d transitions are reproduced with an off-set of 2000–3000cm−1.•Ab initi...

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Vydáno v:	Coordination chemistry reviews Ročník 344; s. 2 - 25
Hlavní autoři:	Singh, Saurabh Kumar, Eng, Julien, Atanasov, Mihail, Neese, Frank
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Elsevier B.V 01.08.2017
Témata:	Ab initio ligand field theory (AILFT) Ab initio quantum chemistry Absorption spectroscopy Angular overlap model (AOM) Complete active space self-consistent field (CASSCF) Crystal field theory Ligand field theory Metal-ligand bonding N-electron valence perturbation theory to second order (NEVPT2) Transition metal complexes Metal-ligand bonding Absorption spectroscopy N-electron valence perturbation theory to second order (NEVPT2) Transition metal complexes Crystal field theory Ab initio quantum chemistry Ligand field theory Angular overlap model (AOM) Ab initio ligand field theory (AILFT) Complete active space self-consistent field (CASSCF)
ISSN:	0010-8545, 1873-3840
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