密度泛函理论在分子磁学中的应用1.单氧桥联双核铁(Ⅲ)[Cl3FeOFeCl3]2-磁耦合作用; Application of Density Functional Theory in Molecular Magnetism 1. Magnetic Coupling Interaction in Oxo-Bridged Iron(Ⅲ) Dimer [Cl3FeOFeCl3]2- | |
任杰 ; 陈志达 | |
2003 | |
关键词 | 分子磁性 超交换作用 对称性破损方法 密度泛函理论 molecular magnetism superexchange interaction broken symmetry approach density functional theory |
英文摘要 | 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*特征的超交换通道.; Based on the density functional theory (DFT) combined with the broken symmetry (BS) approach, the magnetic coupling constant of the oxo-bridged iron(III) dimer [Cl3FeOFeCl3](2-) has been obtained under the various computational conditions in ADF code, including the numerical integration precision parameter, exchange-correlation energy functional and basis sets. The superexchange interactions between d(5)-d(5) impaired electrons were also discussed, and the antiferromagnetic coupling of the title compound was attributed to the superexchange pathway characterized by pi * /pi * and sigma* /sigma*, coming from the d(yz) and d(z)(2) orbitals on Fe (III) ions and p orbital on mu-O atom.; 国家自然科学基金; 国家重点基础研究发展计划(973计划); SCI(E); 中文核心期刊要目总览(PKU); 中国科技核心期刊(ISTIC); 0; 10; 1537-1542; 61 |
语种 | 中文 |
出处 | 万方 ; SCI ; http://d.g.wanfangdata.com.cn/Periodical_hxxb200310005.aspx |
出版者 | 化学学报 |
内容类型 | 其他 |
源URL | [http://hdl.handle.net/20.500.11897/80649] ![]() |
专题 | 化学与分子工程学院 |
推荐引用方式 GB/T 7714 | 任杰,陈志达. 密度泛函理论在分子磁学中的应用1.单氧桥联双核铁(Ⅲ)[Cl3FeOFeCl3]2-磁耦合作用, Application of Density Functional Theory in Molecular Magnetism 1. Magnetic Coupling Interaction in Oxo-Bridged Iron(Ⅲ) Dimer [Cl3FeOFeCl3]2-. 2003-01-01. |
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