Two interpretations of the cerocene electronic ground state
Two interpretations of the cerocene electronic ground state
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DOI：
10.1016/j.cplett.2014.01.022
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发表时间：
2014-02-20
影响因子：
2.8
通讯作者：
Dolg, Michael
中科院分区：
文献类型：
--
作者：
Moossen, Oliver;Dolg, Michael
基于相对论性Douglas-Kroll-Hess完全活性空间全电子波函数，对二η（8）-轮烯[8]铈的电子基态，即二茂铈给出了两种不同的解释.在单电子和多电子波函数的空间中的旋转，保持总能量不变，表明该系统可以被看作是由两个芳香轮烯[8]二阴离子夹在中间的闭合壳层Ce（IV）离子的复合物，并且与显著的Ce 4f -环π共价键合，或者作为具有几乎原子状4f（1）子构型的Ce（III）离子，与环中未成对电子耦合的最高能量以近藤型方式占据π轨道。(C)2014年爱思唯尔B。V.保留所有权利。
Two alternative interpretations are given for the electronic ground state of bis-eta(8)-annulene[8] cerium, cerocene, based on the same relativistic Douglas-Kroll-Hess complete active space all-electron wave-function. Rotations in the spaces of the one-and many-electron wavefunctions, leaving the total energy invariant, show that the system can be viewed as a complex of a closed-shell Ce(IV) ion sandwiched by two aromatic annulene[8] dianions and bonded with a significant Ce 4f - ring pi covalency, or as a Ce(III) ion with an almost atomic-like 4f(1) subconfiguration, coupled to the unpaired electron in the rings highest energy occupied pi orbitals in a Kondo-type fashion. (C) 2014 Elsevier B. V. All rights reserved.