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Issue 30, 2020
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Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study

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Abstract

Fe(II)-porphyrins play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. Although the prevalent opinion is that these systems posses the triplet ground state, the recent experiment on Fe(II)-phthalocyanine under conditions matching those of an isolated molecule points toward the quintet ground state. We present a thorough DFT and DMRG-based tailored CC study of Fe(II)-porphyrin model, in which we address all previously discussed correlation effects. We examine the importance of geometrical parameters, the Fe–N distances in particular, and conclude that the system possesses the quintet ground state.

Graphical abstract: Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study

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Article information


Submitted
08 Jun 2020
Accepted
20 Jul 2020
First published
21 Jul 2020

Phys. Chem. Chem. Phys., 2020,22, 17033-17037
Article type
Communication

Ground state of the Fe(II)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study

A. Antalík, D. Nachtigallová, R. Lo, M. Matoušek, J. Lang, Ö. Legeza, J. Pittner, P. Hobza and L. Veis, Phys. Chem. Chem. Phys., 2020, 22, 17033
DOI: 10.1039/D0CP03086D

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