硝基甲苯类炸药C-NO2键中点的静电势

利用HONDO程序包,采用从头计算法对硝基甲苯类炸药的分子结构及其C-NO2键中点的静电势进行了计算,讨论了硝基甲苯类炸药C-NO2键中点的静电势最大值Vmidmax与其实验撞击感度之间的关系.研究表明:对于硝基甲苯类炸药,可用其分子C-NO2键中点的静电势最大值Vmidmax来确定其撞击感度的变化趋势.以静电势为判据,讨论了硝基和甲基数目以及硝基和甲基的相对位置对这类炸药撞击感度的影响.     

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.     

RhⅩⅥ─InⅩⅩ离子n＝4Complex跃迁谱线和振子强度的计算

对类锌等电子序列ＺｎⅠ－ＳｎⅩⅩⅠ离子ｎ＝４Ｃｏｍｐｌｅｘ组态的能级结构和组态相互作用进行了理论分析。通过分析ＨＸＲ方法理论计算值与实验值之差ΔＥ随Ｚｃ的变化关系，找出了用于最小二乘拟合计算的半经验拟合公式，用此公式预测了ＣｄⅩⅠⅩ－ＩｎⅩⅩ离子ｎ＝４Ｃｏｍｐｌｅｘ中至今还没有实验值的部分能级。给出４ｓ２－４ｓ４ｐ，４ｓ４ｐ－４ｓ４ｄ跃迁波长和相应的ＨＸＲ方法计算的振子强度，同时也对预测能级值的可靠性作了说明     

Deuterium cluster jet produced at moderate backing pressures

A deuterium cluster jet produced in the supersonic expansion into vacuum of deuterium gas at liquid nitrogen temperature and moderate backing pressures are studied by Rayleigh scattering techniques. The experimental results show that deuterium clusters can be created at moderate gas backing pressures ranging from 8 to 23 bar, and a maximum average cluster size of 350 atoms per cluster is estimated. The temporal evolution of the cluster jet generated at the backing pressure of 20 bar demonstrates a two-plateau structure. The possible mechanism responsible for this structure is discussed. The former plateau with higher average atom and cluster densities is more suitable for the general laser-cluster interaction experiments.     

不可分辨跃迁阵模型下类镍金离子M带谱的理论计算

 用不可分辨跃迁阵模型(UTA model)计算类镍金(Au ⁵¹⁺)谱中8个跃迁阵的特征参数: 平均波数(kav)、半宽度(FWHM)、总强度(W)和谱线数(L)。利用高斯分布线型,根据各个阵的总强度进行叠加,得到了在总体上与实验相一致的结果,使得在实验中对金M带谱进行时间或空间的高分辨率测量成为可能。     

GaAs探测器实验标定

叙述了在闪光Ⅰ上用6MV轫致辐射实验标定快响应GaAs光电探测器的原理实验结果以及分析讨论。     

液氮的冲击压缩理论计算

 使用修正的WCA状态方程研究液氮的冲击压缩特性，并利用exp-6形式的势函数、用Ross变分微扰理论计算分子间相互作用贡献的自由能。计算的液氮冲击压缩Hugoniot曲线与实验数据符合较好。     

氦同位素原子与钠分子碰撞转动激发积分散射截面的理论计算

多体刚性椭球模型是一种比较精确的描述氦原子与钠分子碰撞的理论模型.本文用多体刚性椭球模型计算了不同能量下He的同位素原子3He,4He,7He,10He与Na2分子碰撞的转动激发积分散射截面,表明增加椭球等势面个数可以得到更准确的转动激发积分散射截面;总结出3He,4He,7He,10He-Na2碰撞体系转动激发积分散射截面随相对入射能量和体系约化质量变化的规律;讨论了相对入射能量为100meV时,相互作用势的不同区域对4He-Na2碰撞体系转动激发积分散射截面的影响情况.     

从常温常压到超临界乙醇的分子动力学模拟

采用分子动力学方法系统地研究了从常温常压到超临界状态乙醇的热力学性质、结构性质和动力学性质.模拟发现随着温度的升高,体系焓值增大,乙醇分子间的氢键作用减弱,自扩散系数增大;随着压强的增大,乙醇分子间的氢键作用增强,自扩散系数减小;乙醇自扩散系数在液相区随温度变化不明显,在气相区随压强增大很快减小,超临界区乙醇的自扩散系数比液相区大十几倍.温度和压强对乙醇自扩散系数的影响可通过密度来体现.与常温常压相比,超临界条件下的乙醇体系因密度涨落存在分子聚集现象,且在低密度区域更显著;乙醇分子间的氢键作用明显减弱,结     

Ne原子与H2分子碰撞的同位素替代效应研究

使用密耦近似（Close-Coupling）方法、采用Tang-Toennies势模型计算了惰性气体原子Ne与H₂分子及同位素D₂分子在碰撞能量为83.8 meV时的微分散射截面及分波截面, 并与实验值和文献值进行比较.计算得到的微分散射截面值与实验值符合得较好,分波截面值与文献值也相符合.使用同样的方法和模型,文中对Ne-H₂(D₂,T₂)三个体系的微分截面和分波截面进行了系统计算和比较分析,得出对称同位素替代碰撞体系的散射截面规律.