Li2、LiH的激发态和Li2H的基态结构与势能函数

使用“对称性匹配簇-组态相互作用”方法,对Li2分子三重态的第一激发态、LiH分子的基态、单重态的第一和第二激发态的几何构型与谐振频率进行了优化计算.利用“群操作求和”方法分别对这4个态进行单点能扫描计算,并拟合出了相应各态的Murrell-Sorbie势能函数.使用多种方法对Li2H分子的基态结构进行优化,并用优选出的密度泛函(B3P86)方法对该分子进行了进一步的频率计算.结果发现Li2H分子的基态稳态结构为C2v构型,在此基础上用多体项展式理论导出了它的解析势能函数,其等值势能图准确再现了Li2H分子的结构特征和离解能.首次报导了该分子对称伸缩振动等值势能图中存在的两个对称鞍点,对应于反应LiH Li→Li2H,活化能大约为18.7×4.184 KJ/mol.     

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1∏ of 7LiH

The reasonable dissociation limit of the second excited singlet state B¹∏ of ⁷LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B¹\Pi state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B¹∏ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B¹∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B¹∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.     

透射式跑道能见度激光测量仪的研究

介绍了一种利用激光测量跑道水平及斜视能见度的智能化仪器。该仪器主要由光学系统、信号放大与处理系统及显示系统三部分组成。简要介绍了该仪器的基本结构、工作原理和主要技术指标，讨论了其中的技术难点及其相应的解决办法。     

微波辐射下蒙脱土K10固载氯化铁氧化二芳基乙醇酮

微波辐射下以蒙脱土K-10固载氯化铁为氧化剂, 氧化二芳基乙醇酮生成二芳基乙二酮化合物, 反应时间短, 产率高, 操作简便, 污染小, 是一种有效的由二芳基乙醇酮氧化制备二芳基乙二酮的方法.     

超声波作用下5, 5-二取代乙内酰脲的合成

本文以氰化钠水溶液、碳酸铵和相应的醛或酮为原料, 于25℃~45℃超声波作用3~4h合成八种5, 5-二取代乙内酰脲, 收率30.1~100%。与传统方法比较, 反应时间缩短, 产品收率提高。     

Knoevenagel缩合反应研究的新进展

综述了近年来Knoevenagel缩合反应研究的新进展, 包括微波、超声波、固相合成、离子液体等新技术新试剂在该反应中的应用.     

超声波辐射下金属锰引发芳香醛的偶联反应

超声波引发下Mn-H2O-HOAc体系中进行的一系列芳香醛的偶联反应,室温反应3 h得到45%～71%的邻二醇产品.     

研磨法合成α,β-不饱和酮

将苯乙酮、芳香醛与KF Al2 O3 置于研钵中 ,在无溶剂条件下 ,室温研磨 5min后放置一定时间 ,得到收率 94%～ 98%的α ,β 不饱和酮 .该法反应条件温和 ,操作简便 ,KF Al2 O3 可回收再利用