有机化合物中原子氧化数的确定和氧化还原反应方程式配平的方法

众所周知,氧化还原反应是化学反应中一类常见且又重要的反应.而有机氧化还原反应配平是对研究和定量计算有机反应有着重大的作用.一般来说,有机化学中的氧化反应是指有机物脱氢或得氧的过程;还原反应是指加氢失氧的过程.然而有些有机反应的氧化还原反应并不涉及氢氧得失,所以,必须从本质上认识氧化还原反应的本质.氧化还原反应实际上是一个电子得失(或称电子转移)的过程.由于有机的价键一般是共价型,因此这种电子得失相对于有机物讲只是部分得失,表现就是化合物中某元素的氧化数反应前后发生的变化.例r—CH_3反应转变为rCH_2OH,由于氧的电负性比氢大,因此烷烃转变为醇是碳的价电子向氧转移的过程,结果反应前后碳的氧化数也发生了变化

推导等价电子组态原子光谱项的图解法

推导等价电子组态原子光谱项的图解法林银钟（厦门大学化学系361005）众所周知，原子光谱项对于研究原子物理、量子化学和结构化学中的原子结构是非常重要的。虽然推导等价电子组态原子光谱项是相当困难的，但是人们仍然提出不同的方法解决这个问题［1-3］，然而..

论现代化学定义及其原则宗旨

论现代化学定义及其原则宗旨魏光林银钟陈鸿博廖代伟（厦门大学化系厦门大学物理化学研究所福建361005）1典型化学定义浅析随着现代化学发展的深度、广度以及人们科学思维的进步，有关化学定义辞条层出不穷，真可谓仁者见仁、智者见智。以下就笔者认为最有典型意义..

重审人类赖以生存的科学——化学的定义

当代高科技飞速发展与当今地球环境日趋恶化，赋现代化学以新的机遇与挑战。为协调人与自然的关系、明确化学学科肩负的使命，重新审视化学学科意义已成为人们日益关注的热点。本文尝试的哲学观社会观，企求赋化学定义以较为完善的时代表述

Electronic States and Spectroscopic Properties of RuH_2 and RuN_2

[中文文摘]用量子化学从头算方法在B3LYP/6 311G 的水平上 ,研究了RuH2 和RuN2 可能的电子组态和光谱性质 .结果表明 ,RuH2 的3 B2 和5Σ-态对应于静电作用的物理吸附态 .RuN2 的一重态和三重态的计算结果跟钌单晶面上的实验值相接近 .而RuN2 在C∞v对称性时 ,五重态5Σ-的计算频率比实验值稍低 .在C2v对称性时 ,五重态的计算频率值则更低 ,3 B2 和5A1态不能稳定存在.[英文文摘]Using DFT method at B3LYP/6-311G ** level, the possible electronic states of RuH 2 and RuN 2 have been calculated, including the chemical adsorption and physical adsorption. For the RuH 2 cluster, electronic states 3B 2 and 5Σ - correspond to the physical adsorption. The RuN 2 calculation results were also compared with the experimental values on ruthenium single crystal surfaces. It is found that the single states and the triplet states are in good agreement with the experimental values. For the C∞v symmet ry , the calculated frequency of the quintuple state 5Σ- is slightly lower than the experimental value. For the C2v symmet ry , the f requencies of the quintuple states are much lower than the experiment value and the 3B2 and 5A1 states are unstable.Project supported by the the NSF of China (20273053,29933040 and 20023001)andthe 973 project of the DST of China(001CB108906)

PROGRAM DESIGN FOR MOLECULAR ORBITAL of POLYHEDRON

基于多面体分子轨道的群论方法和等性杂化轨道的构造法， 应用 C 语言编制了多面体分子轨道微机程序， 该程序可方便地计算出多面体分子轨道的轨道性格、群轨道和杂化轨道等。Based on methods of both the group theory and the construction of identical hybrid orbital, the PC-program of molecular orbital of polyhedron was compiled using C language.The orbital characters, group orbitals and hybrid orbitals of polyhydron molecules can be easily computed using this program.国家自然科学基

Exploitation of battery design database based on delphi structural language

用Delphi结构化语言实现了电池设计的数据库系统。知识库采用了Paradox数据库,链接了TTable和TQuery组件,为数据库提供了添加、修改和查询等强大功能。推理机采用精确计算与选择相结合的方法来确定符合条件的半反应电对。利用了面向对象的Windows编程方式,窗口界面友好直观和易于使用。而且系统安装后,可脱离Delphi独立运行。The database system for battery design was programmed using Delphi 7 structural language. A Paradox-type database was employed in the knowledge base, which provided strong function, such as appending, modification and search etc. To determinate the desire half equation, accurate computation combining with fuzzy selection was a dopted in the inference engine. The friendly window interfaces can be easily emploied since a windows-type OOD programming method was used. Moreover, after success setup, the database can disengage from Delphi and independently run.国家自然科学基金(20273053

Application of 3D-MAX in Structural Chemistry

介绍了采用 3DMAX三维动画构造典型分子、晶体的结构模型 ,并且通过动画演示 ,生动、形象、直观地表达其结构的方法。The structural modes of molecules and crystals were constructed using 3D\|MAX programm.The structures can be lively exhibited

The Properties of Chemical Bonds of the Cluster-compounds with μ_3-S and Quasi-plane-quarternary-nuclear-cobalt

具有64个价电子的含μ_3-S的平面型四核钴簇合物是偏离通常的电子计数规则。为探索其簇骼化学键特性，我们采用量子化学的CndO/2-lMO方法计算其电子结构。结果表明，μ_3-S分别与三个钴原子形成三个双中心键，近似平面型的四个钴原子的P轨道形成两个P-π共轭分子轨道，64个价电子均处于成键轨道上。The cluster-compounds,including 64 valence electrons,with μ_3-S and quasi-plane-quarternary-nuclear-Co do not Follow the general rule of electron count.To investigate the properties of chemical bonds of the cluster-Frame,their electronic structures were calculated with quantum chemical method, CADO/2-LMO.The results indicated that the μ_3-S Formed three double-center bonds with three cobalt atoms,respectively.The p orbits of Four cobalt atoms with approximate plane type Formed two p-π conjugate molecular orbits in which all 64 valence electrons distributed on the binding molecular orbits.国家自然科学基金;结构化学国家重点实验室资