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free electron molecular orbital model 自由电子分子轨道模型
Keywords Zn（II）-protoporphyrin;histamine;UV-Vis;1H NMR;molecular orbit model; 锌原卟啉;组胺;紫外光谱;核磁共振;分子轨道模型;
Keywords chemiluminescent analysis;chenylfluorone;Huckel's Molecular Orbital Model; 化学发光分析;苯芴酮;休克尔分子轨道模型;
molecular orbital model 分子轨道模型
Molecular Orbital Theory and Pericyclic Reactions: Modern concepts of bonding and aromaticity. 分子轨道理论和周环反应：关于化学键和芳香性的现代概念。
This paper analyzes shell electron pair repulsion theory, valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds. 对稀有气体化合物的分子结构分别用“价层电子对互斥理论”、价键理论”和“分子轨道理论”进行了分析处理。
Chapter 4 sets up a ariable step size to-and-fro bill climbing? method for precise orbit designing rapidly, under the precise orbital model. 第四章建立了在精确的月球探测器轨道计算模型下的变步长折回爬山法的搜索标准轨道的方法，可快速搜索出满足要求的标准轨道。
Molecular Orbital Theory and Crystal Field Theory demonstrated the possibility of the complextion reaction between L-Cys and hemoglobin. 运用分子轨道杂化理论和配合物晶体场理论论证了半胱氨酸和血红蛋白之间发生配位反应的可能性。
By applying the H ckel molecular orbital method in elucidating magnetic property and polarity of ozong molecule in substance. 用休克尔分子轨道法从本质上说明了臭氧分子的磁性和极性。
The basic geometry structure, the vibration spectra and molecular orbital density of the C20 fullerene molecule have been studied. 利用密度泛函方法研究了富勒烯分子的结构、光谱和分子轨道分布特性。
The article deals with the oil and rock mineral property according to the molecular orbit theory and the energy band theory of the solid material. 该文依据分子轨道理论和固体物质的能带理论,对石油及岩石矿物的荧光性成因进行了论述。
Furthermore, several concepts such as fuzzy irreducible representation and fuzzy generalized parity for molecular orbital with fuzzy symmetry have been put forward. 建立具有模糊对称性分子轨道的模糊表示及其模糊特徵标（模糊广义宇称）。
Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... 利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N-H...
One carbon unit transfer reaction of imidazolinium with 1,2 diaminobenzene has been studied with PM3 semi empirical molecular orbital calculations in this paper. 叶酸辅酶在酶催化的一碳单元转移过程中具有重要的作用,已有大量的实验及实验模拟对其生物学功能进行了研究分析。
The factors of the friction between grinding balls and the internal wall of mill and the mutual sliding of balls are introduced in the modification of the motion orbit model of steel balls in the ball mill. 文中引入介质与磨机内壁摩擦及介质相互滑动的因素,对球磨机内钢球运动轨迹模型进行了修正。
The structural comparison of the studied complexes indicated that their stabilities were related to the extent of coupling between ligand molecular orbit and metal orbit. 络合结构分析表明，植酸与金属离子形成络合物的稳定性和配体分子轨道与金属轨道耦合程度有关；
Energy of the highest occupied molecular orbital ( E HOMO ) and energy of the lowest unoccupied molecular orbital ( E LUMO ) of 6 m-anilines and 7 p-phenols were calculated by quantum chemical method MOPAC 6.0-AM1 in Chems 3D software. 采用Chems 3D中量子化学MOPAC -AM1法计算了 7种间苯胺类和 8种对苯酚的分子最高占有轨道能EHOMO、分子最低空轨道能ELUMO.
The reaction mechanisms of displacement reaction and epoxidation reaction during the synthesis of 5-oxatricyclo[7.4.1.03,7]tetradeca-1,3(7),8,10,12-pentaene have been studied by using ab initio molecular orbital theory and density functional theory(DFT). 用从头计算方法和密度泛函理论(DFT)研究了5-氧杂三环[7.;4
Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy gap of a series of dimension-variational single wall carbon nanotubes m=n=3,4,5,6,7,8,10 were computed. 选取 m=n=3,4,5,6,7,8,10 等结构的 armchair型碳管,采用 AM1 方法对最高已占据分子轨道 HOMO和最低空余轨道LUMO能级以及其能量进行系统计算和分析,其结果与实验结果一致。