电子在中性原子势场中的自由—自由跃迁吸收截面的理论计算

本文采用等效势模型,并基于Hartree——Fock解析波函数和X_α数值波函数计算自由电子与中性Ar和Si原子的相互作用势。用直接计算矩阵元方法和通过计算碰撞相移方法计算了电子在中性Ar原子势场中的自由—自由跃迁吸收截面,所得结果与Ashkin理论计算值符合较好,对中性Si原子亦进行了计算。通过计算说明了等效势模型对计算中性原子的自由—自由跃迁吸收截面是成功的。     

高规则性多孔硅材料的制备和作为生物酶的载体在有机溶媒中的应用

FSM- 16,MCM- 4 1和 SBA- 15等具有高规则性的二维六角晶格结构的多孔硅可由不同的硅酸盐或有机硅氧化物结合表面活性剂制备而成 ,孔径的大小可根据表面活性剂的不同烷基链长和有机膨胀剂的添加量加以控制 ,最大可分别达到 10 0 ,10 0和 150 ,但其晶格的规则性则随孔径的增大而降低。我们发现了用层状硅酸盐Kanemite制备的 FSM- 16和来自硅酸钠的 MCM- 4 1,其表面阴离子度比用四甲氧基硅烷 ( TMOS)制备的 SBA- 15高得多。如将在等电点以下呈阳离子性的生物酶插入多孔硅中 ,则由于形成的离子间相互作用和氢键结合力 ,可得到结合得十分稳定的生物 /无机陶瓷结合体。特别是孔径比生物酶的尺寸 ( 4 6 )稍大的情况下结合最稳定 ,其结合量可达 2 0 % ,以此结合体作为有机酸化反应的催化剂 ,呈现了很高的反应活性。此方法在环境工程上将有十分广阔的应用前景。     

Total cross sections for electrons scattering from simple molecules containing the larger atom sulfur at 30-5000eV

A complex optical model potential modified by the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds, is employed to calculate the total cross sections for electrons scattering from simple molecules （SO2, H2S, OCS, CS2 and SO3） containing the larger atom, sulfur, at 30-5000eV by using the additivity rule model at Hartree-Fock level. The quantitative molecular total cross section results are compared with those obtained in experiments and other calculations wherever available, and good agreement is obtained. It is shown that the additivity rule model together with the complex optical model potential modified by the concept of bonded atom can give the results closer to the experiments than the one unmodified by it. So, the introduction of bonded-atom concept in complex optical model potential betters the accuracy of the total cross section calculations of electrons from the molecules containing the larger atom, sulfur.     

Schiff碱水杨醛苯甲酰腙的特性

研究了 Schiff碱水杨醛苯甲酰腙 (简称 SBH)晶体在 DMSO及其 DMSO- H2 O的混合溶剂中的红外光谱 ,通过 SBH氘代前后的 IR对比发现 ,羟基氢质子与混合溶剂 DMSO- H2 O(3∶ 1 ,V/ V)产生较大的相互作用。向溶有 SBH的 75 % DMSO- 2 5 % H2 O的溶液滴加 KOH发现 ,SBH分子上的 C O羰基基团先与 KOH作用 ,其后与 O H 羟基基团作用     

中高能电子被甲烷及氯代甲烷散射的总截面

利用可加性规则，使用HartreeFock波函数，采用由束缚原子概念修正过的复光学势（由静 电势、交换势、修正极化势及吸收势这四部分组成），在较大的能量(30—5000eV)范围内对 电子被甲烷及氯代甲烷（CH₄，CCl₄，CHCl₃，CH₂Cl₂和CH ₃Cl）散射的总截面进行了计算，且将计算结果与实验结果及其他理论计算 结果进行 了比较.结果表明，利用被束缚原子概念修正过的复光学势及可加性规则进行计算，所得结 果的精度要比利用未被束缚原子概念修正的复光学势及可加性规则进行计算得到的结果好很 多.因此，在复光学势中采用束缚原子概念可提高电子被分子散射的总截面的计算准确度. 关键词： 电子散射 可加性规则 束缚原子 总截面     

10－5000 伏下电子被多原子分子CF4, CF3H, C2F4, C2F6, 及 C2H3F3散射总结面的计算

利用可加性规则和光学势方法计算了能量在10-5000 eV范围内电子被多原子分子CF4, CF3H, C2F4, C2F6, 及 C2H3F3的总结面，并与已有的实验结果和理论计算进行了比较，与这些结果符合得很好。对于CF4, CF3H, C2F4, C2F6, 及 C2H3F3在1000eV以上没有实验数据，本文对实验研究提供了对比和预测的数据。     

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.     

Electron impact total(elastic+inelastic) cross sections with simple molecules consisting of N & O atoms at 100-1600eV

A model complex optical potential rewritten by the conception of bonded atom, which considers the overlapping effect of electron cloud, is employed to calculate the total (elastic + inelastic) cross sections with simple molecules (N2, O2, NO2, NO, N2O) consisting of N & O atoms over an incident energy range of 100 - 1600 eV by the use of additivity rule at Roothaan-Hartree-Fock level. In the study, the complex optical potential composed of static, exchange, correlation polarization plus absorption contributions firstly uses bonded-atom conception. The qualitative results are compared with experimental data and other calculations wherever available and good agreement is obtained. The total cross sections of electron-molecule scattering above 100 eV can be successfully calculated.     

基于液晶调制器调制的实时测温系统

分析了一种基于基尔霍夫定律的钽酸锂(LiTaO3)热释电探测器作为接收元件的实时测温系统中,机械式调制盘对测量精度影响,提出了改变机械式调制盘对测量精度的影响的方法;介绍了液晶调制器的结构、对辐射调制的原理以及在使用过程中的优点。设计了利用液晶调制器替代机械调制器的钽酸锂热释电实时测温系统。结果表明,利用液晶调制器改进后的测温系统在给定的温度范围中,测量精度均有明显的改善,符合测量要求。     

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.