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- bonding molecular orbital 成键分子轨道
- 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。
- Molecular orbital valence bond principle 分子轨道价键理论
- 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。
- Geometry optimization and natural bond orbital analyses for Re2(edt)4 were carried out with B3LYP method. Molecular orbitals and excited states for Re2(edt)4 were calculated with single excitation configuration interactions (CIS) method. 用密度泛函理论中的B3LYP/CEP-4G方法对Re2（edt）4进行了结构优化和自然键轨道计算,并用单电子激发组态相互作用方法（CIS）计算了Re2（edt）4的分子轨道和激发态。
- 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。
- Keywords diatomic molecule;molecular orbital bonding energy; 双原子分子;分子轨道成键能;
- 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；
- Molecular Orbital Theory Applied in the Metal Bond Theory 分子轨道理论在金属键理论中的应用
- 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。
- You need a strong adhesive to bond wood to metal. 需要强力胶才能把木料粘在金属上。
