On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins
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CC-BY-NC-ND-4.0
Abstract
The role of valence and semi-core correlation in differentially stabilizing the intermediate spin-state of Fe(II)-porphyrins is analyzed. CASSCF treatment of the valence correlation, with a (32,34) active space containing metal 3d, 4d orbitalsand the entire π system of the porphyrin, is necessary to stabilize the intermediate spin-state for this system. Semi-core correlation provides a quantitatively significant (~1.5 kcal/mol) but less important correction. Accounting for both types of correlation enlarges the ( 3 E g − 5 A 1g ) spin-gap to −5kcal/mol.
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- last seen: 2026-05-19T01:45:01.086888+00:00
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License: CC-BY-NC-ND-4.0