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LiManniValenceCore.pdf (1.76 MB)

On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

preprint
submitted on 11.10.2018 and posted on 15.10.2018 by Giovanni Li Manni, Daniel Kats, David Tew, Ali Alavi
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 orbitals
and 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 (3Eg5A1g) spin-gap to −5kcal/mol.

Funding

Max Planck Society

History

Email Address of Submitting Author

giovannilimanni@gmail.com

Institution

Max Planck Institute for Solid State Research

Country

Germany

ORCID For Submitting Author

0000-0002-3666-3880

Declaration of Conflict of Interest

The authors declare no Conflict of Interest

Version Notes

This is version 0.0

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