分子轨道法

Hückel分子轨道法研究咪唑和吡唑的π电子结构

Huckel molecular orbital method study π eletronic structure of imidazole and pyrazole

本文在分子轨道法和分子轨道的原子线性组合法的基础上采用huckel近似，对苯环的分子轨道波函数进行了计算，得出了苯环的6个π键的原子轨道波函数和本征值。

Based on molecular orbital method and LCAO-MO , the text computes the molecular orbital wave function with the Huckel molecular orbital method , gets the six π bond electron ′ s eigenfunction and eigenvalue of benzene .

Mo、Co主要分布在籽粒中；半经验CNDO自洽场分子轨道法在共价半导体研究中的应用

Applications of Semiempirical CNDO SCF MO to Covalent Semiconductors Studies

本文用从头算分子轨道法，研究了线性分子N2O和H2四种可能的相互作用机理：（a）N-N-O+：（b）N-N-O+H-H；（c）H-H+N-N-O；

In this paper , the four interactive mechanisms of N2O and H2 : ( a ) N - N - O + nitio MO method .

用休克尔分子轨道法研究TPP及其衍生物的电子光谱

A HMO Study on Electronic Spectra of TPP and Its Substituted Derivatives

本文利用自编的成键轨道线性组合分子轨道法计算程序对四个C6脂肪酮的C&C骨架键断裂几率进行理论计算。

A self-edited LCBO-MO calculated program has been used for the calculation of cleavage probabilities of skeleton C-C bonds in four C6 aliphatic ketones . The probable fragments of the ketones are predicted .

本文用半经验的CNDO/2分子轨道法，计算了C4H4和C4（CH3）4的电子能级、电子总能量、电荷分布和电离能。

The energy levels , total energies and ionization energies of tetrahedrane and tetramethyl & tetrahedrane have been calculated by the CNDO / 2 method in this paper .

用从头计算分子轨道法（abinitioMO）计算了[Tc（CO）3（H2O）3]+及它的几个衍生物的几何结构和成键。

The structure and bonding of [ Tc ( CO ) 3 ( H 2O ) 3 ] + and some of its derivatives are calculated by using ab initio MO method .

用a6initio分子轨道法在STO-3G和6-31G水平上，全构型优化，对二聚乙醛的各种稳定构型进行了研究。

Ab initio molecular orbital calculations were performed on various structures of the acetaldehyde dimer at STO-3G and 6-31G levels .

本文通过半经验分子轨道法（CNDO／2）计算，得到了方铅矿和黄铁矿表面的电子结构、原子净电荷密度和前线分子轨道能量。

The surface electron structures on the surfaces of galena and pyrite , net charge density of atom and energy of frontier molecular orbital were obtained using CNDO / 2 calculation .

用CNDO分子轨道法计算了中药青黛的抗肿瘤有效成分靛玉红及其衍生物的全部分子轨道指数。

All of the molecular orbital indexes of the antitumor active ingredient , indirubin and its derivatives of Qingdai ( Indigo Naturalis ), a traditional Chinese drug were calculated with the CNDO molecular orbital method .

本文从生物无机化学的角度，运用分子轨道法（LCAO），对氧分子（O2）的π轨道分裂及其配合物的特征进行了初步的探索和研究。

On the basis of bioinorganic chemistry , the π orbital break up of O_2 molecule ( LCAO ) and its coordination compound is studied and discussed using molecular orbital .

本文用半径经验分子轨道法MINDO／3对利尿剂三嗪衍生物进行了研究，对药物的利尿活性指数和分子反应指标作了相关分析，并对药物分子和受体之间的相互作用进行了简要分析。

The diuretic triazine derivatives have been studied using the Semiempirical Molecular Orbital method MINDO / 3 , the relationship of active index of diuresis and molecular reactive + index and interaction between acceptors and diuretic molecule have been analysed .

应用经典的改良平均偶极子定向（IADO）法和间略微分重叠（INDO/2）分子轨道法计算了无机络合物中离子&配位体键的力常数。

Force constants of transition metal ion-ligand bond calculated by means of the classical Improved Average Dipole Orientation ( IADO ) method and Intermediate Neglect of Differential Overlap ( INDO / 2-MO ) method are presented .

自由电子分子轨道法在分子光谱中的应用

The Application of the Free-electron Molecular Orbital Method in Molecular spectroscopy

分子轨道法计算化学键离子性百分数

Calculation of ionicity percentage of chemical bonds with molecular orbital method

分子轨道法在四肽电离碎裂过程中的某些应用

Application of Molecular orbital Method to Ionizing Fragmentation Processes in Peptides

本文介绍的方法，较之休克尔分子轨道法的处理较为准确。

This method compared with HMO Method , are more accurate .

半导体化合物靶中射程参数的分子轨道法处理

Molecular Orbital Method for Semiconductor Compound Range Parameter Calculation

几种N-亚硝胺类化学致癌物的分子轨道法研究

Investigation on Some N-Nitrosamines Chemical Carcinogens with MO Method

本文采用可调相邻原子间距离及共振积分的P.P.P.－SCF－CI分子轨道法.计算程序为自编的P.P。

The variable atomic distance and resonance integral P.P.

异腈与羟基化合物形成氢键的自洽场分子轨道法研究

Investigation of hydrogen bond formation between isonitriles and hydroxyl compounds by SCF MO methods

对氨基苯甲酸酯同系物透皮速率的分子轨道法研究

Study on percutaneous rate of p-Aminobenzoates using molecular

键轨道线性组合分子轨道法与有机共轭分子的结构

Linear combinations of bond orbitals Mo method and the electronic structure of conjugated molecules

用CNDO/2分子轨道法研究模拟活性染料的水解、醇解反应

Study on hydrolysis and alcoholysis of model reactive dyes by using CNDO / 2 method

分子轨道法对木素磺酸模型物的计算结果进一步证实了以上结论。

The result is confirmed by the molecular orbital calculations on model compound structures of lignosulfonates .

半经验分子轨道法的电子密度拓扑分析（Ⅱ）

The Method of Topological on the Distribution of Electronic Density Based on Semi-empirical SCF-MO Method (ⅱ)

H+ClF→HCl+F微观分支反应机理的从头算分子轨道法研究

An Ab Initio MO Study of the Microscopic Branching Mechanism for Reaction H + ClF → HCl + F

分子轨道法（PPP－CI）计算芳烃化合物的荧光光谱及激发态结构

The calculation of fluorescence and structure in excited states of aromatic compounds by molecular orbital ( ppp-ci ) method

本文对四配位单氧桥双铁络合物的两种构型（复盖型和交错型）的各种弯氧桥进行分子轨道法计算。

The molecular orbital calculation of dinuclear iron chlorides containing various bend oxygen bridges in two schemes , eclipsed and staggered , has been carried out .