Collision-induced absorption in the V2 fundamental band of ^12CH4

The integrated intensities of the collision-induced absorption of the V2 band of ^12CH4 perturbed by Ar have been calculated theoretically using the ab initio calculations, and the value of the quadrupole transition moment we obtained is （0/Q/V2） = 5.226ea^2.. The corresponding experimental value obtained from ^12 CH4-Ar spectra is /〈0/Q/V2）/ = 4.931ea^2. Ignoring vibration-rotation interaction and Coriolis interaction, and considering both the theoretical approximations and experimental uncertainties, the agreement can be regarded as good, thus confirming that the enhancement is due to the quadrupole collision-induced mechanism.[第一段]     

聚丙烯酸酯泡沫密度均匀性的射线检测技术

 低密度泡沫材料大多存在一定程度的密度不均匀性，这对其后续使用性能将带来不良影响。文中简述了ICF靶用聚丙烯酸酯泡沫的制备方法，并利用β射线和X射线检测技术，对直径为mm量级的低密度聚丙烯酸酯泡沫柱进行密度分布表征。研究结果表明：泡沫柱沿轴向的密度分布比较均匀，而沿径向呈内低外高分布，形成了明显的密度梯度。实验表明：射线检测技术测量靶用低密度泡沫的方法可基本满足目前的实验要求，但密度分辨率和空间分辨率还有待进一步提高。     

The molecular structure and analytical potential energy function of HCO （X^2A＇）

In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.     

用单色谱仪技术研究苯快速反应中碳生成的微观机理

利用单色谱仪、压力传感器和示波器等组成的单色谱瞬态测试系统研究了苯的快速反应光谱及点火特性.由于苯在冲击波的作用下极易发生高温分解,介绍了一种在入射激波条件下确定含能材料冲击点火延迟时间和防止提前触发的新方法。运用反应动力学程序模拟出主要生成物(C2)浓度随时间的变化关系,结合谱仪记录的该生成物随时间变化的信号曲线,对两条曲线的起跳点,最大波峰进行比较.模拟结果与测定的出现时间符合得较好,证明该单色谱瞬态测试系统能够较好的研究冲击发射光谱的时间分辨特性.把光谱实验和化学反应动力学相结合分析了苯在快速反应过程中碳的生成机理。     

Additivity Rule for Electron-Molecule Total Cross Section Calculations at 50-5000 eV： A Geometrical Approach

To quantify the changes of the geometric shielding effect in a molecule as the incident electron energy varies, we present an empirical fraction, which represents the total cross section （TCS） contributions of shielded atoms in a molecule at different energies. Using this empirical fraction, a new formulation of the additivity rule is proposed. Using this new additivity rule, the TCSs for electron scattering by CO2, C2H2, C6H12 （cyclo-hexane） and CsH16 （cyclo-octane） are calculated in the range 50-5000 e V. Here the atomic cross sections are derived from the experimental TCS results of simple molecules （H2, O2, CO）. The quantitative TCSs are compared with those obtained by experiments and other theories, and good agreement is attained over a wide energy range.     

Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters

Absorption spectra for Sn clusters （n=2...8） are calculated using an adiabatic time-dependent density functional formalism within the local density approximation （LDA）. We compare the calculated spectra with those computed using a simple LDA approach. The time-dependent LDA （TDLDA） spectra display a significant blue shift with respect to the LDA spectra. The calculated spectra present a variety of features that can be used for comparison with future experimental investigations. We also obtain a significant threshold absorption, which can distinguish between different ground states of the sulfur clusters. In addition, the polarizabilities of the clusters are calculated by using the higherorder finite-difference pseudopotential density functional method in real space. We find that the polarizabilities of the clusters considered are higher than the value estimated from the ＇hard sphere＇ model using the bulk static dielectric constant. The computed polarizabilities per atom tend to decrease with increasing cluster size. The polarizabilities are closely related to the HOMO-LUMO gaps and the geometrical configurations.     

中高能电子被氟代甲烷散射的总截面计算

利用可加性规则,使用Hartree-Fock 波函数,采用被束缚原子概念修正过的复光学势,首次在100～5 000eV内对电子被具有较多电子数的氟代甲烷分子散射的总截面进行了计算,且将计算值与实验值及经验公式进行了比较,得出了被束缚原子概念修正过的复光学势可成功用于"电子-氟代甲烷"散射总截面计算的结论;研究了"电子-氟代甲烷"的散射总截面与目标分子总电子数及电子入射能量间的关系,初步分析了结构因子与总电荷数相关的原因,并指出了对复光学势进行进一步修正时应遵循的原则.     

氩和氪气体团簇靶的制备及特性研究

 采用瑞利散射法和Mach-Zehnder（M-Z）干涉法分别测量氩、氪团簇的尺寸和密度，讨论了影响团簇尺寸和密度的因素，并比较氩团簇和氪团簇特性的异同点。通过改变诊断光和喷嘴阀门的相对延迟时间，获得了团簇尺寸和密度随时间的变化情况，发现氩、氪团簇的尺寸和密度均在3~25 ms达到最大值；在气体背景压强1.2~6.0 MPa下，测量了喷嘴轴线上的密度分布，发现离喷嘴喉部越远，气体密度越低，并且气体密度随压强呈线性上升。     

二氧化碳非对称同位素16O12C17O 00011～00001跃迁带的高温谱线强度

利用本文计算所得配分函数和实验振动跃迁矩平方及Herman-Wallis因子系数,我们计算了二氧化碳同位素16O12C17O分子00011～00001跃迁在296 K和3000 K的线强度.结果显示,在296 K和3000 K时,计算所得线强度与HITRAN数据库提供的数据均符合较好.表明高温下的分子配分函数和线强度的计算是可靠的.从而进一步计算了二氧化碳同位素16O12C17O的000011～00001跃迁在4000 K和5000 K高温下的线强度及模拟光谱.     

H+H2反应截面的全量子力学研究

利用全量子力学耦合通道扭曲波近似(CCDWA)方法和三种势能面计算了H+H2(vα=0,jα=0)→H2(vβ,jβ)+H碰撞的反应截面,并与准经典弹道计算结果及公认较好的计算结果作了比较.研究表明:在相同的势能面下利用CCDWA方法得到的截面和公认较好的计算结果符合很好,而准经典弹道计算的反应截面误差较大. 关键词： 反应散射 势能面 反应截面