分子的几何构型

H3~+和H4~+分子的几何构型与性质

The Geometry and Property of H + 3 and H + 4 Molecular Ions

Walsh图与分子的几何构型

Walsh Diagrams and Molecular Geometries

用EHMO方法计算Ni（111）面和Cu（111）面吸附乙烯分子的几何构型、键连能和活化能。

The stable geometries , the bonding energies and the activation energies are calculated for ethylene adsorption on transition metal Ni ( 111 ) and Cu ( 111 ) surfaces by using EHMO method .

用TASO-MO模型解释SiF4和XeF4等分子的几何构型

Geometric structures of the molecules as SiF_4 and XeF_4 explained on the basis of the TASO-MO model

PuH3分子的几何构型及基态附近势能特征计算

The Geometrical Configuration and Potential Curve of PuH_3

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。

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 .

优化了分子的几何构型参数；

The optical geometric parameters of the molecule were obtained .

非过渡元素共价分子的几何构型

The Geometry of Covalent Molecules for Non - transition Elements

槲皮素分子的几何构型优化

Optimization of the geometry structure of quercetin molecule

文中分别优化了中性、阴离子和阳离子状态下的基态分子的几何构型。

The ground-state geometries in the neutral , cationic and anionic state were optimized using density functional theory .

比较了不同分子的几何构型、分子轨道、和原子电荷。

A comparison between the different molecules for the geometry , molecular orbital and atomic charge is made .

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。

And the parameters of the geometry , atomic net charges , and the atomic frontier electron densities were obtained .

介绍了杂化轨道理论和价层电子对互斥理论的基本要点和在分析分子的几何构型方面的应用，并对它们进行了比较研究。

In the paper , the basic application of the hybrid orbital theory and the VSEPR in molecular configuration and a comparative study on them are reported .

用SCFMOabinitio计算，基于3&21G基组，用能量梯度法优化了顺式和反式甲酸分子的平衡几何构型。

Based on RHF / 3-21G basis set , the SCF MO ab initio calculation has been performed on the optimization of the molecular geometries of the cis and trans isomers using the energy gradient method .

最后，我们分别运用量子化学半经验AM1和密度泛函B3LYP/6-31G（d）计算方法对目标化合物进行了结构优化，得到了这些分子的稳定几何构型。

We also reported semiempirical AMI method and density functional theory calculations ( B3LYP / 6-31G ( d )) that offered optimized structures of the compounds .

本文用能量梯度法TEXAS从头计算程序，选取4-21G及4-21G~（O，N原子含极化d轨道）基组，对α-，β-，γ-吡啶甲酸分子的平衡几何构型进行了全优化计算。

The equilibrium geometries of α 3 - , β - and γ - picolinic acid molecules have been optimized by the ab initio gradient program TEXAS using the 4-21G and 4-21 G ( with d functions on N and O atoms ) basis sets .

本文重点分析了孤对电子对分子构型的影响，从而确定分子的几何构型；

Effect of lone electron pair on molecule configuration was analyzed , with the aim to predictmolecule configuration by knowing its lone electron pair numbers .

本文用从头算方法，在4～31G基组水平上，对系列平面S-N环、B-N环分子，包括实验上已知的分子和未知分子的几何构型进行了全优化，得出了平面稳定构型。

The theoretical studies have been carried out for planar sulfur nitrogen rings and boron-nitrogen rings by using AB INITIO method at the 4 ~ 31G set levels . All these molecules , include known and unknown rings have been full optimized and their planar geometric configurations were obtained .

而在其余的吸附构型中，电子均由N2O分子向GaN表面转移，此时两者的相互作用极其微弱，N2O分子的几何构型与自由分子相比几乎没有变化。

While in other adsorption configuration , the charges flow from the molecule to the substrate , and only weak interaction between the N2O and the surface .