论文标题
Fe（II）-Porphyrin模型系统的基态对应于五重状态：DFT和DMRG量身定制的CC研究
Ground State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC Study
论文作者
论文摘要
Fe（II） - 孢子林（FEP）在与材料科学和生物学过程有关的许多反应中起着重要作用，因为它们的旋转状态紧密。但是，这种小的能量分离也使建立正确的自旋状态排序挑战。尽管普遍认为这些系统具有三重态基态，但在Fe（ii） - 苯苯胺的最新实验与隔离分子的条件相匹配的条件与五重骨基态的条件相匹配。我们通过密度功能理论和密度矩阵重新归一化组的量身定制的耦合簇对FEP模型进行了彻底的研究，在该模型中，我们解决了所有先前讨论的相关效应。我们研究了几何参数的重要性，尤其是Fe-N距离，并得出结论，该系统具有五重奏基态，这在我们的计算中与三胞胎状态很好地分离。
Fe(II)-porphyrins (FeP) play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. However, this small energetic separation also makes it challenging to establish the correct spin state ordering. 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 study of FeP model by means of the density functional theory and density matrix renormalization group based tailored coupled clusters, 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, which is in our calculations well-separated from the triplet state.
