Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study.,Physical Chemistry Chemical Physics

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Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-07-21 , DOI: 10.1039/d0cp03086d
Andrej Antalík ₁ , Dana Nachtigallová ₂ , Rabindranath Lo ₂ , Mikuláš Matoušek ₁ , Jakub Lang ₃ , Örs Legeza ₄ , Jiří Pittner ₃ , Pavel Hobza ₂ , Libor Veis ₃

Affiliation

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.

中文翻译：

Fe（ii）-卟啉模型系统的基态对应于五重奏：基于DFT和DMRG的量身定制的CC研究。

Fe（II）-卟啉因其紧密的自旋态而在与材料科学和生物过程有关的许多反应中起重要作用。尽管普遍认为这些系统具有三重态基态，但最近在与孤立分子相匹配的条件下对Fe（II）-酞菁进行的实验指向五重态基态。我们介绍了一个完整的基于DFT和DMRG的Fe（II）-卟啉模型CC量身定制的CC研究，其中我们解决了之前讨论的所有相关效应。我们检查了几何参数的重要性，特别是Fe–N距离，并得出结论，该系统具有五重基态。

更新日期：2020-08-05

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