分子轨道

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 Theory and Pericyclic Reactions : Modern concepts of bonding and aromaticity .

定域分子轨道模型&含H、C、N、O有机小分子的研究

Localized molecular orbital model investigation of some organic molecules

甲醛在Ni（110）面上分解的分子轨道研究

CNDO calculations for decomposition of formaldehyde on Ni ( 110 ) surface

告诉我们关于，And，the，sigma，tells，us，something，about，the，分子轨道对称性的信息，特别是它关于键轴是圆柱对称的。

Sigma symmetry of this molecular orbital , specifically that it 's cylindrically symmetric about the bond axis .

C2H2在Ru（10■0）表面上的分子轨道对称性

Orbital Symmetry of the Acetylene on Ru ( 10 ■ 0 ) Surface

以3DMAX和VISUALBASIC为主开发工具，制作了既有交互功能又有自播放功能的分子轨道对称性及其反应机理模拟的多媒体软件。

The multimedia software simulating the symmetry of molecular orbital and chemical reaction mechanism is programmed by 3D MAX and Visual Basic .

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

将X之值代入轨道系数方程组并求解，即可得到分子轨道系数。

Substituting X into the coefficient equation system of molecular orbits the coefficients of the molecular orbits can be easily obtained .

Ru（1010）表面上正己烷分子轨道的对称性

Orbital Symmetry of the Hexane on Ru ( 1010 ) surface

关于Hückel分子轨道理论教学中的几个问题的探讨

Discuss on Several Problemes in Teaching of Huckel Molecular Orbital Theory

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

用分子轨道理论研究NO气体在TiO2表面吸附

Study of NO Adsorption on TiO_2 ( 110 ) Surface by Molecular Orbital Theory

半导体InP中次内层分子轨道能级的计算

Calculation on Molecular Orbit at Sub-internal Shell in InP

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

我们用原子簇计算的结果说明了结构变化的原因，也用分子轨道从头计算的结果说明了Tc的提高。

The structure change is explained by the results of atomic cluster calculation , and the increase of Tc can be interpreted by the calculation results with the ab initio MO method .

将计算所得正则离域分子轨道进行定域化处理，发现产生这种电负性差异的主要原因是在上述两类叠氮化物中N3的成键状况不同，本文对此进行了较为细致的分析。

The difference for electronegativity of N_3 in molecular-type and ionic-type azides may be due to the different bonding properties , which is found from the detail research about LMOs .

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 .

Coates图的简化法则及其在Hückel分子轨道计算中的应用

The rule simplifying the Coates figure and its application

从Hückel分子轨道理论导出激发态周环反应的奇偶定则

The derivation of the odd-even rule for excited state pericyclic reactions from h ü uckel molecular orbital theory

E-R分子轨道定域化方法与分子结合能

E-R Localized Molecular Orbital Methods and Molecular Binding Energy

提出若干支化多烯烃同系列的∈HOMO（最高占据分子轨道的能量）计算公式。

Several computed formulas for the ∈ HOMO of the branching polyene homologous series are given .

微扰分子轨道理论和应用于TRS&80微型计算机系统的PMO程序

Perturbational molecular orbital theory and program using TRS-80 micro-computer system

用HMO法简明地描述了苯的π分子轨道。

Molecular orbital of benzene is expounded simply by HMO method .

VB理论和分子轨道（MO）理论是当今说明化学结构和化学键本质的最有影响的量子力学理论。

VB theory and molecular orbital ( MO ) Theory are the two most influential quantum-mechanical theories of chemical structure and nature of the chemical bond nowadays .

这是sigma星，来自于1s的反键轨道，它是一个分子轨道。

This is sigma star with the antibonding orbital that came from1s , and it is a molecular orbital .

微扰分子轨道理论与Diels-Alder反应

The Perturbation Molecular Orbital Theory and Diels-Alder Reaction

Blyholder的关于CO金属键合的简单分子轨道描述似有进一步补充和刻画的必要。

Blyholder 's simple molecular orbital description of CO-metal bonding appears to require further refinement .

应用离散变分Xα量子化学分子轨道计算方法，根据5类共28个不同的结构模型，研究了碳化硼及掺硅系列组成，结构，化学键及热电性能之间的关系。

The correlation among composition , structure , chemical bond and thermoelectric property of boron carbide and Si doped ones was studied using DV X α method , with 5 classes of 28 models .

这是我们从Lewis结构里不能预测的，但我们可以用分子轨道理论，预测自由基。

This was something we could not predict using Lewis structures , but we can predict using MO theory that we have a radical species here .

前线分子轨道（FMO）在有机电环化反应中的应用

Application of Frontier Molecular Orbits in the Organic Electrocyclic Reactions