The[2s+2a] reaction mechanism of the thermolysis of azetidine to form ethylene and methylenimine are studied by semiempircal and ab initio SCF MO(3-21G and 6-31G) method.
用半经验分子轨道方法ＡＭ１和闭壳层Ｈａｒｔｒｅｅ－Ｆｏｃｋ从头计算方法（３－２１Ｇ和６－３１Ｇ·）研究了氮杂环丁烷以协同的［２ｓ＋２ａ］反应途径热解的机理。
Huckel molecular orbital method study π eletronic structure of imidazole and pyrazole;
Hückel分子轨道法研究咪唑和吡唑的π电子结构
A HMO Study on Electronic Spectra of TPP and Its Substituted Derivatives;
用休克尔分子轨道法研究TPP及其衍生物的电子光谱
INVESTIGATION OF HYDROGEN BOND FORMATION BETWEEN ISONITRILES AND HYDROXYL COMPOUNDS BY SCF MO METHODS
异腈与羟基化合物形成氢?的自洽场分子轨道法研究
free electron molecular orbital model
自由电子分子轨道模型
spherically symmetrical orbitals
(分子的) 球形对称轨道
principle of the conservation of molecularorbital symmetry
分子轨道对称守恒原理
Closed Orbits of the Hydrogen Molecular Ion within BOA
绝热近似下氢分子离子的闭轨道(英文)
Visualization Program of AO and MO--Orbital Viewer;
原子及分子轨道演示软件——Orbital Viewer
ON OPTIMIZATION OF ALGORITHMS ABOUT TWO -CENTER TWO -ELECTRON INTEGRALS OVER SLATER TYPE ORBITALS
斯莱特型轨道双中心双电子积分计算方法的优化
Most methods in [[computational chemistry]] today start by calculating the MOs of the system.
目前[[计算化学]]的许多方法都是由计算体系的分子轨道开始的。
Maximum overlap symmetry molecular orbital calculation under MNDO approximation;
MNDO级别上的最大重迭对称性分子轨道
Spin-Orbit Ab Initio Calculation of Photodissociation of Methyl Iodide
CH_3I分子的光解离的自旋—轨道从头计算
Theoretical Research of the Electron Momentum Distribution of the Valence Shell Orbitals for CH_3CN
CH_3CN分子价壳层轨道电子动量分布的理论研究
Monte Carlo simulation to the distribution of orbital elements G,K stars;
用Monte-Carlo方法模拟红巨星轨道根数分布
Simulation of the Orbit Intercept Method Through the Penetrate Point
基于穿越点轨道拦截方法的仿真分析
Simplified Calculation of Carbon Atom s Hybridized Orbital Index in Organic Molecules;
有机分子中碳原子杂化轨道指数的简单计算
A Study to Channel Allocation Scheme for Handoff in LEO Satellite Communications
低轨道卫星通信中越区切换信道分配算法研究
Small Sample Method for Predicting Single Event Upset Rate in Space Orbits
空间轨道单粒子翻转率预估的小样本法