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- In the model calculations, we optimized molecular geometry of the parent calixarene ligand 1 and its complex with H3O+. 在这计算模型里，我们得出杯芳烃配合体1和联合体H3O+最可能的分子几何结构。
- MNDO calculations and group theory were carried out on tetraphenyl porphyrine(TPP) to obtain its optimum molecular geometry. 运用MNDO计算和群论，优化得到了较满意的中位取代四苯基卟啉(H2TPP)的分子构型。
- Firstly, the molecular geometry, electronic structure, IR spectra and thermodynamic properties of octahydro4,3,5,7-tetranitro-l,3,5,7-tetrazocine (HMX) are obtained using density functional theory (DFT) method at B3LYP 76-3 1 1++ G * * lever. 首先，用密度泛函理论(DFT)B3LYP方法，取6-311++G~(**)基组，研究环四甲撑四硝胺(HMX)分子的几何构型、电子结构、IR谱和热力学性质。
- In this work,a full optimal calculation on the molecular geometry and electronic structure of C24H30O8 has been performed using density functional theory(DFT) methods at B3LYP/6-31G* level. 采用密度泛函理论(DFT)方法,在B3LYP/6-31G*水平下全优化得到了该化合物的分子几何构型和电子结构;
- Within the [[Born-Oppenheimer approximation]], the electronic Hamiltonian is said to depend [[adiabatic process (quantum mechanics) | adiabatically]] on the [[molecular geometry]]. 在波恩-奥本海默近似下，电子哈密顿量绝热的依赖于分子构型。
- Using the latter (GGA) very good results for molecular geometries and ground state energies have been achieved. 利用GGA可以得到很好的分子结构和基态能的计算结果。
- Abstract : The derivatives of HNS were optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/ 6-31G* level. 摘要 ： 用量子化学密度泛函理论方法，在B3LYP/6-31G*水平下，对六硝基芪衍生物进行了几何构型全优化和电子结构计算。
- Valence-Shell Electron Pair Repulsion Theory and Molecular Geometry 价电子对互斥理论与分子构型
- I feel that geometry is a difficult subject. 我认为几何是一门难学的课程。
- Firstly, the molecular geometries and conformations are calculated using the density functional theory(DFT) at the B3LP/6-31G* level, and fully optimized 16 conformations have been obtained. 首先用密度泛函理论(DFT)方法，在B3LYP/3-21G~*水平下，全优化计算了硝化甘油的分子几何和构象，得到16种不同的稳定构型，计算了各稳定构型在不同温度下的标准热力学函数，讨论了各稳定构型之间在几何参数、稳定性和电荷分布上的差别和共同点。
- The students are learning solid geometry. 这些学生正在学习立体几何学。
- It is this molecular motion that we call heat. 就是这种分子运动我们称之为热。
- Magnetism is considered as a molecular phenomenon. 电磁被认为是一种分子运动。
- A plasma globulin of high molecular weight. 大球蛋白细胞分子中较重的血球蛋白
- Keywords pentaerythritol diazido dinitrate （PDADN）;DFT method;molecular geometry;IR spectrum; 二叠氮季戊二醇二硝酸酯（PDADN）;DFT方法;分子构型;红外光谱;
- Keywords dihalogenated bicyclo-octatriene;Ab initio;homoconjugation effect;molecular geometry; 二卤代双环[2.;2
- Keywords nitramino derivatives of tetrazole;ab initio method;molecular geometry;IR spectra;thermodynamic property; 硝氨四唑衍生物;从头计算;分子几何;红外光谱;热力学性质;
- Keywords heat of formation;molecular geometry;molecular orbital （MO） method;organic azide; 有机叠氮化物;分子轨道法;分子几何构型;生成热;
- Keywords Calix[4]arene;Equilibrium molecular geometry;Conformational interconversion;CNDO/2; 杯[4]芳烃;平衡几何构型;构象转换机理;CNDO／2近似计算;
- This latter geometry he called astral geometry. 这后一种几何他称为星空几何。
