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中文摘要：
本项目对簇合物分子结构与电磁结构相互关联的量子现象进行了理论研究。主要工作包括以下几个方面:1)在多电子体系空间基构造理论方面提出了群链标准基构建的途径,完成了相应计算机程序设计、能谱跟踪与标识。2）在多电子体系能量矩阵构造方面建立了单粒子算符和双粒子算符矩阵元推演的"数组"循环法与"字符串"对比法运算方案，并使整个过程计算机程序化。3）在反铁磁性计算方面建立了双Slater型径向轨道多中心积分计算方案，并使之程序化，得出了库仑积分的量子与经典对应。4）研究了固体中离子的极化现象，发现固体晶格结构与固体内电荷分布空间结构之间的差异。5）在磁量子隧穿方面对3T1态引入了T-P矩阵对应技巧,通过与完全能量矩阵本征解的对比分析了高阶微扰方法的Eremin表达式,并进行了相关程序设计和数值计算。6）在簇合物结构稳定性方面得出了系统能隙、电离势、极化率等物理量呈现出了有趣的奇偶交替现象。
结论摘要：
英文主题词molecular cluster structure; electro magnetic structure; molecular magnetism;magnetic quantum tunneling;
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期刊论文
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期刊论文
Comparative study of EPR spectra and crystal field effect on local structure for (NiF6)(4-) coordina
Theoretical study of electron paramagnetic resonance spectra and local structure of trigonal [Cr(H2O
Structural, electronic, and magnetic properties of gold cluster anions doped with zinc: AunZn- (2 &l
Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+ coord
Theory of the ligand-correlated covalent effect on spin orbit coupling for Cr3+ ion doping in a vari
Theoretical study of local structure and ground-state splitting of Cs-2 NaMF6 (M= Al, Ga):Cr3+ compl
Study of local structures and optical spectra for octahedral Fe3+ centers in a series of garnet crys
Geometries, stabilities, and magnetic properties of Cr@Aun (n=1-8) clusters: Density functional theo
Density functional study of structural and electronic properties of bimetallic copper-gold clusters:
Theoretical investigations of the local structure distortion and relationship between the EPR parame
Effects of the transverse Ising model parameters on the polarizations of multi-surface ferroelectric
Determination of the local molecular structure of metal perchlorate complex from the electron parama
Correlation between Zero-Field Splitting and Site Distortions of Cr3+ Ions in NH4Cl:Cr3+ System: a C
Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure
Theoretical investigation of the local lattice structure of Cr2+ ion at tetragonal sites in GaAs sem
Local structural properties of (NiF6)4- clusters in perovskite fluorides RbMF3 (M = Cd2+, Ca2+, Mg2+
Investigation of local lattice structure around Cr3+ ions at the trigonal and tetragonal sites in Rb
Studies of EPR theory and trigonal distortion of the (NiX6)4- clusters (X = halide ion) in the serie
Theoretical study of EPR spectra and local structure for (NiO6)10- cluster in LiNbO3:Ni2+ and Al2O3:
Investigation of optical spectra and local structure for (CrF6)3- cluster in Cs2NaAlF6:Cr3+ and Cs2N
Theoretical investigation of local lattice structure of the tetragonal FeF5O cluster in KMgF3:Fe3+ c
Characterization of the high-pressure structural transition and thermodynamic properties in sodium c
Investigation of the EPR and local defect structures for (FeO6)9- and (MnO6)10- clusters in TiO2 cry
Effect of temperature on the local angular thermal expansion and local structure for nickel-doped zi
Optical spectrum, local lattice structure and EPR g factors for Cr3+ impurity ions in MgTiO3 and LiT
Theoretical study of spin-singlet contributions to zero-field splitting of a 3d6 ion in a trigonal l
Theoretical study of the dependence of EPR spectra on local structure for octahedral Cr3+ centres in
Local molecular structure and thermal expansion coefficient for octahedral Fe3+ center in AlF3:Fe3+s
Tetragonal distortion of structural defects in Cr3+ doped in several perovskites calculated from the
Homotrinuclear spin cluster with orbital degeneracy in a magnetic field: Algebraic dynamic studies o
Effect on the EPR and local lattice structure distortion of V3+ ion doping corundum crystal: Three m
EPR investigation of local structure for [Mn(H2O)6]2+ cluster in [M(H2O)6]XCl6:Mn2+ (M = Zn, Mg, Cd,
Effects of Concentration, Temperature and Hydrostatic Pressure on the Local Lattice Structure of Ni2
Structural, spectral characterization and electron paramagnetic resonance studies of Ni2+ ions in va
Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction e
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