摘要
通过对桥联双核铁 (III) [Cl3FeOFeCl3] 2 - 的磁耦合常数的计算 ,探讨了密度泛函理论计算条件对计算结果的影响 .基于密度泛函理论下的破损态方法 ,着重讨论了双核Fe(III) 2 的d5 d5 电子通过氧桥的超交换作用 .研究发现分子的反铁磁通道主要是Fe(III)的dyz和dz2 与 μ O的p轨道形成的 ,具有π /π 和σ /σ
Based on the density functional theory (DFT) combined with th e broken symmetry (BS) approach, the magnetic coupling constant of the oxo-brid ged iron(III) dimer [Cl 3FeOFeCl 3] 2- has been obtained under the var ious computational conditions in ADF code, including the numerical integration p recision parameter, exchange-correlation energy functional and basis sets. The superexchange interactions between d 5-d 5 unpaired electrons were also discu ssed, and the antiferromagnetic coupling of the title compound was attributed to the superexchange pathway characterized by π */π * and σ */σ *, coming from the d yz and d z 2 orbitals on Fe(III) ions and p orbita l on μ-O atom.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2003年第10期1537-1542,共6页
Acta Chimica Sinica
基金
国家自然科学基金 (Nos .2 0 2 730 0 5
2 0 0 2 30 0 5)
国家重点基础研究发展规划基金 (No .G1 9980 6 1 30 5)资助项目
