The Effect of Ligand's Spin-Orbit Coupling and the Intermixing of 3d and 4p Cu Atomic Orbitals on Zero-Field Splitting in the Tetragonally Distorted Tetrahedral CuCl42- Complex

Chang Jin Choi; Dong Hee Kim; Kee Hag Lee; U-Hyon Paek; U-Sung Choi; Wang Ro Lee

首页> 外文期刊>Journal of the Korean Chemical Society >The Effect of Ligand's Spin-Orbit Coupling and the Intermixing of 3d and 4p Cu Atomic Orbitals on Zero-Field Splitting in the Tetragonally Distorted Tetrahedral CuCl42- Complex

【24h】

The Effect of Ligand's Spin-Orbit Coupling and the Intermixing of 3d and 4p Cu Atomic Orbitals on Zero-Field Splitting in the Tetragonally Distorted Tetrahedral CuCl42- Complex

机译：配体的自旋轨道耦合以及3d和4p Cu原子轨道的混合对四方扭曲的四面体CuCl42-配合物的零场分裂的影响

获取原文

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

An effect of the spin-orbit coupling interaction of ligand orbitals and the intermixing |￠3d ?μand|￠4p > transition metal atomic orbitals on the ground state for a 3d9 system in a strong crystal field of tetragonally distorted tetrahedral symmetry that belongs to the D2d point group has been investigated in this work, applying the degenerate perturbation theory. An LCAO-MO analysis in terms of the known energies of the d-d transitions for the tetragonally distorted CuCl42- ion in a single crystal of Cs2CuCl4 shows that the covalent mixing of Cu 3d and ligand Cl 3p orbitals decreases dramatically with increasing Cu 4p contribution. The extent of effect on the energy level splitting for the ground state by the spin-orbit coupling interaction of ligand orbitals decreases significantly in order ￥?7(E) ?? ￥?6(E) > ￥?7(B2) ?? ￥?6(E) > ￥?7(B2) ?? ￥?7(E).

机译：配位体轨道的自旋轨道耦合相互作用和| d 3d？μ|| 4p>过渡金属原子轨道的混合对3d9系统在属于四面体扭曲的四面体对称的强晶体场中的基态的影响。运用退化摄动理论对D2d点群进行了研究。 LCAO-MO分析根据Cs2CuCl4单晶中四方扭曲的CuCl42-离子的d-d跃迁的已知能量进行分析，结果表明Cu 3d和配体Cl 3p轨道的共价混合随着Cu 4p贡献的增加而急剧下降。配体轨道的自旋-轨道耦合相互作用对基态能级分裂的影响程度按￥？7（E）??显着降低。￥ 6（E）> ￥ 7（B2）?? ￥ 6（E）> ￥ 7（B2）?? ￥ 7（E）。

著录项

来源
《Journal of the Korean Chemical Society》 |1990年第1期|共页
作者
Chang Jin Choi; Dong Hee Kim; Kee Hag Lee; U-Hyon Paek; U-Sung Choi; Wang Ro Lee;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种
中图分类化学;
关键词

相似文献

外文文献
中文文献

1. The Effect of the Ligand's Spin-Orbit Coupling on the Zero-Field Splitting in the Low Spin Octahedral Ti(), V(), Fe() and Ni() Complexes [J] . Kee Hag Lee, Sangwoon Ahn Journal of the Korean Chemical Society . 1979,第2期

机译：配体的自旋轨道耦合对低自旋八面体Ti（），V（），Fe（）和Ni（）络合物的零场分裂的影响
2. Influence of ligand spin-orbit coupling to the sign of the zero-field splitting and pressure-induced spectral shift for ZnS : Mn2+ (bulkanocrystal) [J] . Zhao MG, Lei Y Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2004,第1期

机译：配体自旋轨道耦合对ZnS：Mn2 +（本体/纳米晶体）的零场分裂征兆和压力诱导的谱移的影响
3. Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling [J] . K. Mori, T. P. M. Goumans, E. van Lenthe Physical chemistry chemical physics: PCCP . 2014,第28期

机译：用时间依赖性密度泛函理论预测磷光寿命和有机金属配合物的零场分裂，包括旋转轨道耦合
4. Spin-Orbit Coupling and Zero-Field Electron Spin Splitting in AlGaN/AlN/GaN Heterostructures with a Polarization Induced Two-Dimensional Electron Gas [C] . C. Kurdak, N. Biyikli, H. Cheng, Materials Research Society Symposium on Advances in III-V Nitride Semiconductor Materials and Devices . 2006

机译：Algan / Aln / GaN异质结构中的旋转轨道耦合和零场电子旋转分裂，具有极化的二维电子气体
5. Density matrix theory and computational aspects of atomic collisions including spin-orbit recoupling. [D] . Reyes, Andres. 2003

机译：密度矩阵理论和原子碰撞的计算方面，包括自旋轨道重新耦合。
6. Spin-Current and Spin-Splitting in Helicoidal Molecules Due to Spin-Orbit Coupling [O] . R. A. Caetano -1

机译：自旋轨道耦合引起的螺旋分子自旋电流和自旋分裂
7. Spin-orbit coupling and zero-field splitting of the high-spin ferric enzyme-substrate complex: Protocatechuate 3,4-dioxygenase complexed with 3,4-dihydroxyphenylacetate [O] . LingLing Lü, YuanCheng Zhu, XiaoFang Wang, 2012

机译：高自旋铁酶-底物复合物的自旋轨道耦合和零场分裂：原儿茶酸3,4-二加氧酶与3,4-二羟基苯乙酸复合
8. THE DISTORTED-WAVE THEORY OF DIRECT NUCLEAR REACTIONS I:"Zero-Range" Formalism without Spin-Orbit Coupling, and the Code SALLY [R] . R. H. Bassel, R. M. Drisko, G. R. Satchler 1962

机译：直接核反应的离散波理论I：没有自旋轨道耦合的“零范围”形式，以及代码saLLY

The Effect of Ligand's Spin-Orbit Coupling and the Intermixing of 3d and 4p Cu Atomic Orbitals on Zero-Field Splitting in the Tetragonally Distorted Tetrahedral CuCl42- Complex

摘要

著录项

相似文献

相关主题

期刊订阅