molecular geometry
英 [məˈlekjələ(r) dʒiˈɒmətri]
美 [məˈlekjələr dʒiˈɑːmətri]
分子几何（结构）；分子几何形；分子几何学
双语例句
- Valence-Shell Electron Pair Repulsion Theory and Molecular Geometry
价电子对互斥理论与分子构型 - The Optimization Study on Molecular Geometry of Amine Components of Mannich Reaction
Mannich反应胺组分的分子几何优化研究 - In addition, the changes of molecular geometry, atomic natural charge and IR spectra of the reaction system during the crucial step of O to attack H showed that the rupture of C H bond and the formation of O H bond were concerted stepwise.
NO2中O进攻1-H决速反应过程中，分子几何、原子自然电荷及IR光谱变化表明，CH键的断裂和NH键的形成是一个协同过程； - Molecular Geometry of Coordinated Polyhedral Compounds Group Overlap Integral with Stable Structures of Molecules
配位多面体化合物的分子几何&群重叠积分与分子的稳定结构 - Molecular geometry, atomic net charge, constituents and energy of the frontier molecular orbital for eight alkylated arylamine anti-oxidant and anti-corrosive additives have been calculated by density functional theory ( DFT) at the 6-31G~ basis set level. The molecular structural characteristics are explored.
采用量子化学方法，在B3LYP/6-31G~水平上对8种烷基化芳胺抗氧抗腐添加剂的平衡几何构型、净电荷及前线轨道组成和能级等进行了理论计算研究，探讨了这些化合物的结构特征。 - There results indicate that LDHs function as molecular container for MR and have restricted geometry effect on interlayer guests.
上述结果说明LDHs作为一个分子容器，对甲基红的异构反应起到了限域作用。 - The molecular geometry of 4a has been determined by a single crystal X-ray structure analysis.
解析了4a的X鄄射线单晶结构。 - 17 molecular structures based on 2-OH azobenzene crystal structure data which retrieved from CSD have calculated and analyzed to their geometry parameters using FORTRAN program written by ourselves.
从剑桥晶体结构数据库（CSD）中系统地提取了17个邻羟基偶氮苯的晶体结构数据，用自编的FORTRAN程序对它们的几何参数进行了计算。 - Magnetization intensified bacterial preoxidation promoted the dissolution of oxygen and mineral ingredients in magnetized water and changed the molecular geometry of water without necessity of any chemcial reagents.
此法无需引入化学试剂即可强化生物浸矿过程，改变水的结构，促进氧气在水中的溶解，提高矿石成分的溶解性。 - The Molecular Simulation of Electronic and Geometry Structure of Polyimide
聚酰亚胺几何结构和电子结构的分子模拟 - Molecular structures of eight kinds of 6 thiopurine tautomers were calculated by the B3LYP/ 6 311G method, both in the gas and aqueous phases, with full geometry optimization.
在密度泛函B3LYP/6311G水平下，对8种气相和水相中可能存在的6巯基嘌呤异构体进行了几何构型的全自由度优化，并计算出它们的总能量、焓、熵、吉布斯自由能。 - The molecular integrals in the points which belong to two curves respectively and have the same geometry configurations despite possible difference for their spin multiple or electron number can be evaluated once enough with the speed of computation increasing by several times.
对两个体系有同样构型r（Zn&Zn）的那些点，可使用同样的分子积分，还可用于不同自旋多重度的体系，使计算速度提高若干倍。 - The molecular geometry and the fundamental vibrational frequency are insensitive to the computation conditions, while the total energy and bond energy are pretty sensitive.
分子几何构型和振动基频对计算条件不太敏感，总能量和键能对计算结果较敏感。 - STERIC PACKING AND MOLECULAR GEOMETRY& Simulation on Tetrahedral Structures of Weak Covalent Bonding
空间堆积与分子几何&弱共价键四面体结构模拟 - The 3D transient flow characteristics of the disk shaped turbo molecular pump was simulated with Monte Carlo approach to evaluate the influence of its exhaust geometry on the pumping coefficient.
采用直接模拟蒙特卡罗方法对过渡流态下盘型分子泵的抽气特性进行了模拟研究，并讨论了盘型分子泵通道几何参数对流动特性的影响。 - The structure and properties ( molecular vibration, thermodynamics, activity and stability) of 2,2-dihydroxymethylbutanal ( DMB) were studied by DMol~ 3.And the parameters of the geometry, atomic net charges, and the atomic frontier electron densities were obtained.
采用DMol3程序对2,2-二羟甲基丁醛（DMB）的结构和性质（振动频率、热力学、反应活性及稳定性）进行了理论研究。得到了分子的几何构型和各原子上的电荷分布以及前沿分子轨道能级。 - In the molecular structure of complex ( 4), Sn atoms are five-coordinated and present the distorted trigonal bipyramidal geometry structures.
配合物（4）中的锡原子为五配位，构成以锡原子为中心扭曲的三角双锥构型。 - Firstly, molecular dynamics ( MD) simulation was used to optimize the geometry of protein and to achieve the equilibrium state of the protein-interface system.
首先，我们使用了分子动力学（moleculardynamics，MD）模拟方法对蛋白质与界面组成的体系进行构型优化和平衡模拟，以获得它们的平衡结合状态。 - The structures, identified from the density functional theory calculations, could exist in single or mixed phases depending on the temperature from molecular dynamics simulation. The result is according with the geometry optimize.
在分子动力学模拟情况下，经过密度泛函理论计算而得到的几何结构在不同温度下可能是以单相或者混合相的形式存在，与几何优化的结果基本相符。 - Electrochemical behavior, thermal stability and molecular structure optimization of conjugated benzophenone type initiators were studied, and the target compounds were calculated by molecular geometry optimizations.
对共轭型二苯甲酮光引发剂的电化学行为、热稳定性进行了研究，并对目标化合物进行了分子构型优化计算。 - Dendrimers have many unique features compared with the traditional polymers: the precise molecular structure, the rich superficial functional group, the high geometry symmetry and the intermolecular cavity, the member itself has a nanometer size, and so on.
树枝形聚合物相比于传统的高分子聚合物有许多独特的结构特点：精确的分子结构、丰富的表面端基官能团、高度的几何对称性、分子内存在空腔、分子本身具有纳米尺寸等。