Auger图示对锰原子共振结构的影响

使用多体微扰理论(many-body perturbation theory, MBPT)计算了锰原子的3p63d54s2→3p53d54s2nd系列里德堡共振结构.在耦合方程方法中考虑了Auger图式,计算表明,Auger图式有效地抑制了3p→nd系列共振结构的发散.     

SF6在惰性气体中输运性质的理论研究

利用Tang-Toennies势模型(以下简称TT势),计算了(Ne、Ar、Kr、Xe)-SF6相互作用势,在此基础上得到了SF6在惰性气体中的扩散系数,粘滞系数和热传导系数,通过相互作用势与M3SV势比较及输运性质与实验值的比较,说明了TT势模型是一种简单、可靠的势模型。     

Electronic and thermodynamic and elastic properties of pyrite RuO2

This paper calculates the elastic,thermodynamic and electronic properties of pyrite (P a3ˉ) RuO2 by the plane-wave pseudopotential density functional theory (DFT) method.The lattice parameters,normalized elastic constants,Cauchy pressure,brittle–ductile relations,heat capacity and Debye temperature are successfully obtained.The Murnaghan equation of state shows that pyrite RuO2 is a potential superhard material.Internal coordinate parameter increases with pressure,which disagrees with experimental data.An analysis based on electronic structure and the pseudogap reveals that the bonding nature in RuO2 is a combination of covalent,ionic and metallic bonding.A study of the elastic properties indicates that the pyrite phase is isotropic under usual conditions.The relationship between brittleness and ductility shows that pyrite RuO2 behaves in a ductile matter at zero pressure and the degree of ductility increases with pressure.     

CORE POLARIZATION CORRECTIONS FOR THE PHOTOIONIZATION OF SODIUM

Many-body perturbation theory with an effective operator is applied to the calculations of photoionization of sodium by consistently including the static and dynamic core polarization. The cross section for the transition (2p→kd+ ks) is obtained by taking into account the dipole and quadrupole core polarization. The results are compared with the many-body perturbation results and measurements.     

第二周期元素的原子及其离子的五参数波函数与多重态能量计算

本文采用文献中的五参数解析波函数,使用该波函数的“原子能量积分数值表”,对第二周期元素的锂、铍、硼、碳、氮、氧各原子及其离子所含的1s~2、2s、2p的多重态进行了系统的计算。得到了系统的、较为准确的能量值以及波函数的最佳参数值。     

钠原子双激发［2p,3s］→［4p,kl］光电离截面计算

用多体微扰理论和原子体系图示法,研究和讨论了钠原子双激发 ［2p,3s］→［4p,kl(kp+kf)］并计算了钠原子的光电离激发截面,计算结果与实验结 果相符。     

钠原子双激发［2p，3s］→［5s，kl］ 光电离截面计算

用多体微扰理论和原子体系图示法,研究和讨论了钠原子双激发［2p, 3s］→［5s,kl (ks+kd)］并计算了钠原子的光电离激发截面,计算结果与实验结果相符 。     

环氧丙烷点火的光谱研究

 利用多种光谱技术，提出了一种确定燃料冲击点火延迟时间的新方法。用这种方法所获得的实验值比国内外常用光电二极管（峰值波长约在800 nm）方法的所测值更接近实际值。环氧丙烷受冲击后，反应中间产物出现的时间是不同的，辐射强度也不同。在冲击波作用下，基团出现的顺序便可确定，它们依次为O、CH₂O、C₂、CH、CH₃O、CO₂、H₂O等，而O原子总是首先出现。     

用多种谱仪技术研究环氧丙烷点火的微观特性

利用OMA(光多通道分析系统)谱仪和单色谱仪技术研究了环氧丙烷冲击点火的微观特性.OMA谱仪观察到O,CH2O,C2,CH,CH3O,CO2,H2O等许多中间产物和最终产物.利用三台单色谱仪和压力传感器确定环氧丙烷冲击点火后这些产物出现的顺序并确定了它们的点火延迟时间和临界条件.     

Electronic structure and optical properties of rutile RuO2 from first principles

The systematic trends of electrionic structure and optical properties of rutile (P42 /mnm) RuO2 have been calculated by using the plane-wave norm-conserving pseudopotential density functional theory (DFT) method within the generalised gradient approximation (GGA) for the exchange-correlation potential.The obtained equilibrium structure parameters are in excellent agreement with the experimental data.The calculated bulk modulus and elastic constants are also in good agreement with the experimental data and available theoretical calculations.Analysis based on electronic structure and pseudogap reveals that the bonding nature in RuO2 is a combination of covalent,ionic and metallic bonds.Based on a Kramers-Kronig analysis of the reflectivity,we have obtained the spectral dependence of the real and imaginary parts of the complex dielectric constant (ε1 and ε2,respectively) and the refractive index (n);and comparisons have shown that the theoretical results agree well with the experimental data as well.Meanwhile,we have also calculated the absorption coefficient,reflectivity index,electron energy loss function of RuO2 for radiation up to 30 eV.As a result,the predicted reflectivity index is in good agreement with the experimental data at low energies.