含alphaC-H键的硝基芳香族炸药分子的C-NO2键离解能研究

采用密度泛函理论中的B3LYP方法,取6-31G*基组,对含alpha C-H键的硝基苯类炸药的分子结构和能量,以及C-NO2键离解能等进行计算,讨论了含alpha C-H键的硝基苯类炸药分子中C-NO2键离解能的强弱与其位置的关系。研究表明:alpha C-H键邻位的C-NO2键离解能比对位的C-NO2键离解能弱,邻位中又以受alpha C-H键影响最大的C-NO2键离解能最弱。     

LiF分子在外电场中的物理性质研究

本文采用量子力学从头算方法,运用密度泛函B3LYP方法在6-311基组水平上, 对不同外加电场(--0.15---0.15a.u.) 作用下LiF分子基态的稳定电子结构进行了计算,研究了外电场对LiF分子键长、能量、电荷分布、能级分布、能隙及红外光谱的影响规律.结果表明,随着Z方向外电场的增加,分子键长、偶极矩和能隙递增,原子电荷也递增,总能量降低, 频率及其红外强度递减, LiF基态分子势能曲线降低,离解能减小.     

The dielectronic recombination process in laser-produced Au plasmas

The calculations of the rate coefficients for dielectronic recombination (DR) along the NiI isoelectronic sequence in the ground state Au^{51+} through Cu-like 3d^9nln′f (n,n′=4,5,6) inner-shell excited configurations are performed using the spin-orbit-split array (SOSA) model. Resonant and nonresonant radiative stabilizing transitions and decays to autoionizing levels followed by radiative cascades are included. Collisional transitions following electron capture are neglected. The trend of the DR rate coefficients and the ratio of dielectronic satellite lines intensities with the change of the electron temperature are discussed.     

Calculation of scanning tunnelling microscopy images for Kr/graphite system

The scanning-tunnelling-microscopy (STM) images of Kr atoms adsorbed on a monolayer graphite sheet (Kr/graphite system) are calculated using the first-principle total-energy electronic structure calculations within the density functional theory in the local density approximation. The results obtained agree well with the observations. It is found that the optimal site of the adsorbed Kr atom is at the top of the centre of the carbon hexagon, and its equilibrium distance from monolayer graphite surface is about 0.335nm. It is shown that the hybridization of C 2p electronic states (π-electronic states) and Kr 4p and 5s electronic states is the main origin of the Fermi-level local density of state.     

The study of interaction potentials and differential cross sections for collisions between He atoms and hydrogen halide molecules

In this paper, we present the uniform interaction potentials for helium atoms and halogen hydride molecules (HF, HCl and HBr). The differential cross sections are calculated using the above interaction potentials for the He－HF, HCl and HBr systems, respectively, and the results of the calculations are found to be in agreement with the existing theoretical results and experimental data.     

钠原子光电离2p→kl(ks,kd)散射截面理论计算

用多体微扰理论研究和计算了钠原子2p→kl(ks,kd)光电离截面,计算结果与实验结果相符合.     

SiH_4、PH_3、H_2S、HCl分子的单中心球对称波函数与能量的变分计算

本文选用类Ar原子的波函数近似地作为SiH_4,PH_3,H_2S,HCl分子的单中心球对称电子波函数。在单中心球模型近似下,用变分法确定出了SiH_4,PH_3,H_2S,HCl分子的电子波函数最佳参数值,并计算了分子基态总能量。我们计算出的分子基态能量接近于SCFMO法计算结果。这样可使复杂问题的处理得到了大大简化。     

强激光烧蚀平面靶的实验研究

此文叙述了采用晶体谱仪和X射线条纹相机等探测器测量平面靶强激光烧蚀参数的方法 ,给出了铝平面靶和碳氢平面靶的质量烧蚀速率和烧蚀压。实验结果与收集到的国外数据进行了比较 ,二者在误差范围内一致。同时探索了金平面靶强激光烧蚀参数的实验研究方法。     

辐射烧蚀区电子温度研究

此文叙述了采用晶体谱仪测量辐射烧蚀区电子温度的方法.在"星光Ⅱ”激光装置上,以波长为0.35μm,能量～70J,脉宽～700ps的强激光注入辐射烧蚀靶,实验首次测到了辐射烧蚀样品自发射谱,配合理论计算,给出了碳氢样品电子温度29eV.另外用空间分辨晶体谱仪研究了发泡铝靶电子温度空间分布;用双示踪元素等电子谱线法研究了Formvar(CHO)膜平面靶的电子温度.