光电离激发过程中末态关联的高级修正

把多体微扰理论(MBPT)用于计算钠原子的光电离过程2p²3s→2p~53skl和光电离激发过程2p⁶3s→2p~54shl和2p⁶3s→2p⁵5skl.对两种光电离激发过程2p⁶3s→2p⁵4skd和2p⁶3s→2p⁵5skd的3种末态关联(shake-off,virtual-Auger和knock-out)及基态关联分别进行了计算与讨论发现末态关联的shake-off过程是这些光电离激发过程最主要的贡献,而偶极矩算符〈kd|z|2p〉对末态关联有最重要的影响.为了对末态关联作用进行更准确更细致的研究,对偶极矩阵元〈kd|z|2p〉分别采用了最低级近似,一级近似和高级近似进行计算与讨论.高级近似包括了The radom-phase approximation(RPA)和重要的Brueckner-orbital(BO)和Structureradiation(SR)关联.改进了耦合方程方法,使主要的RPA关联和BO关联包括了无穷级近似.在考察这些高级近似后的计算中,光电离激发过程2p⁶3s→2p⁵4skl和2p³s→2p5⁵skl的计算结果与实验相吻合.     

20 Ne(34 Ne)原子与18 Na2(23 Na2,37 Na2)分子低温下冷碰撞的同位素效应研究

本文用多体刚性椭球模型计算了相对入射能量为190 meV时,氖的同位素原子²⁰Ne,³⁴Ne与钠的同位素分子¹⁸Na₂,²³Na₂,³⁷Na₂ 替代碰撞体系的态态转动激发积分散射截面和总转动激发积分散射截面,在此基础上计算并分析了相互作用势的不同区域对²⁰Ne-¹⁸Na_{2关键词： 多体刚性椭球模型 转动激发积分散射截面 钠同位素分子 椭球等势面}     

不同能量下He原子与HCl分子碰撞激发分波截面的同位素效应研究

基于Hux1ey势函数的拟合势,通过精确度较高的密耦近似方法计算了入射能量为50 meV和150meV时,氦原子的四种同位素3He,4He,9He,10He与HCl分子碰撞体系的激发分波截面.通过分析不同能量下,各碰撞体系分波截面的差异,探讨了不同入射能量时He的同位素对He-HCl碰撞体系的分波截面的影响,总结出其分波截面随量子数和体系约化质量的变化规律.     

Al、N共掺杂实现p-型ZnS的第一性原理研究

 采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了闪锌矿ZnS、N掺杂以及Al、N共掺杂ZnS晶体的电子结构,分析了N掺杂以及Al和N共掺杂ZnS晶体的能带结构、电子态密度以及Mulliken电荷分布。计算结果表明：N掺杂ZnS在能带中引入了深受主能级,N原子的2p态在价带顶提供了空穴载流子,载流子局域于价带顶附近;Al和N共掺使得受主能级变宽,非局域化特征明显,提高了掺杂浓度和系统的稳定性,更加有利于获得p-型ZnS。     

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 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.     

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.     

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。