He+和He2+离子与碱金属原子Li碰撞中的靶激发

本文在q×(20—150)keV的能量范围内,通过光学测量,对He⁺和He²⁺离子与碱余属原子Li碰撞过程中的靶激发过程进行了研究。由光学多道分析系统(OMA),测得LiI 670.8nm(2p→2s),LiI610.4nm(3d→2p),LiI460.3nm(4d→2p)和LiI812.6nm(3s→2p)谱线。给出所观察到的谱线的发射截面和相立的Li(2p)激发截面。对He⁺与Li碰撞过程,LiI670.8nm谱线发射截面与Aumayr 关键词：     

Vibrational spectroscopy and density functional theory calculations of poly‐D‐mannuronate and heteropolymeric fractions from sodium alginate

The tetrasaccharide of 1 → 4β‐D‐mannopyranuronate (MM) and the alternating tetrasaccharide of 1 → 4 b‐D‐mannopyranuronate and 1 → 4α‐L‐gulopyranuronate (MG) were analyzed based on density functional theory (DFT) by employing the Gaussian 03 W package. The molecular geometries were fully optimized by using the Becke's three‐parameter hybrid exchange functional combined with Lee–Yang–Parr correlation functional (B3LYP) and using a 6‐31G(d,p) basis set. The calculated IR spectrum of MM presents a band at 1093 cm⁻¹ for C C stretching vibration, which is in good agreement with the experimental observation (1096 cm⁻¹) for the polymannuronate fraction obtained by partial hydrolysis of sodium alginate extracted from the hybrid brown seaweed Lessonia–Macrocystis. The calculated value at 826 cm⁻¹for MM is in close agreement with the experimental value and confirms that this band is characteristic of polymannuronate blocks. Most of the bands in the IR spectrum are also present in the observed Raman spectrum of the polymannuronate fraction. The experimental IR spectrum of heteropolymeric fraction obtained by partial hydrolysis of sodium alginate shows absorbances similar to those calculated for the model tetrasaccharide (MG). Surface‐enhanced Raman scattering (SERS) allows differentiation between the homopolymeric and heteropolymeric fractions of sodium alginate. The SERS spectrum of the heteropolymeric fraction shows an enhanced signal at 731 cm⁻¹which is present in the calculated Raman spectrum of the tetrasaccharide MG at 729 cm⁻¹. This band is assigned to the ring‐breathing deformation of the β‐D‐mannopyranuronate and α‐L‐gulopyranuronate residues. Copyright © 2010 John Wiley & Sons, Ltd.     

Energy Band Structure and Optical Properties of LiNaSO<Subscript>4</Subscript> Crystals

The energy band structure of a LiNaSO₄ has been calculated within the framework of density functional theory for space group P31c. It has been established that bandgap width E_g in the GGA approximation is 5.49 eV. The valence band top is generally formed of oxygen p-electrons, while the conduction band bottom is composed of lithium and sodium s-states. The effect of the cationic substitution Na → K → Rb → NH₄ on the electron structure of LiBSO₄ group crystals is considered. Based on the calculated dielectric functions, the spectral dependences of the refractive indices and extinction coefficient of a crystal were calculated and compared with experimental data.     

Static electric dipole polarizability of lithium atoms in Debye plasmas

<正>The static electric dipole polarizabilities of the ground state and n≤3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium.The plasma screening of the Coulomb interaction is described by the Debye-H（u|¨）ckel potential and the interaction between the valence electron and the atomic core is described by a model potential.The electron energies and wave functions for both the bound and continuum states are calculated by solving the Schrodinger equation numerically using the symplectic integrator.The oscillator strengths,partial-wave,and total static dipole polarizabilities of the ground state and n≤3 excited states of the lithium atom are calculated.Comparison of present results with those of other authors, when available,is made.The results for the 2s ground state demonstrated that the oscillator strengths and the static dipole polarizabilities from np orbitals do not always increase or decrease with the plasma screening effect increasing, unlike that for hydrogen-like ions,especially for 2s→3p transition there is a zero value for both the oscillator strength and the static dipole polarizability for screening length D = 10.3106a₀,which is associated with the Cooper minima.     

Plasma diagnostic application of dielectronic satellites to the resonance line of Cr XXIII

We have measured the spectrum of plasma emission in the Frascati tokamak FT around the resonance line 1s2p → 1s² of the helium-like ion Cr XXIII. The presence of dielectronic satellites has been detected and their wavelengths determined. The intensity ratio of these satellites to the resonance line has been calculated from the corresponding lines in Fe XXV with a simple extrapolation. Good agreement with experimental points has been obtained in high electron density discharges. Line ratios systematically lower than the predicted values are obtained at low density and this has been related to the presence of a non-thermal population of electrons as indicated also by other diagnostics.     

Cd+离子5s2S1/2→5p2P3/2电子碰撞激发截面和退激辐射光子极化度的理论研究

本文采用全相对论扭曲波方法计算了Cd⁺离子5s²S_1/2 → 5p²P_3/2电子碰撞激发总截面、磁能级的激发截面以及退激辐射光子极化度. 详细讨论了电子关联效应对激发截面以及退激辐射光子极化度的影响. 我们发现, 在低能碰撞部分(<10 eV), Core-价关联对电子碰撞激发截面的贡献非常重要, 与不考虑Core-价关联的结果相比, Core-价关联的计算结果使得激发截面降低了1/2到2/3; 在高能碰撞部分(>80 eV), Core-价关联的贡献不是非常明显, 但与不考虑Core-价关联的结果相比, 其激发截面也降低了15%. 然而, 对于退激辐射光子极化度, Core-价关联的贡献非常小, 其影响是可以忽略的.     

高离化态类氖离子的电子碰撞激发特性研究

利用基于多组态Dirac-Fock(MCDF)理论方法的原子结构和性质计算程序GRASP92和全相对论扭曲波电子碰撞激发计算程序REIE06,系统计算了类氖离子(Z=50—57)激发组态2s22p53l和2s2p63l(l=s,p,d)的能级结构和碰撞激发截面,总结了碰撞激发截面随入射电子能量的变化规律,讨论了实验中感兴趣的(2p1/23d3/2)1→2s22p61S0(标记为3C线)与(2p3/23d5/2)1→2s22p61S0(标记为3D线)跃迁线强度比值的沿等电子系列特性和强组态相互作用对高离化态类氖离子截面的影响.     

Two-photon conical emission

A two-photon resonantly enhanced four-wave mixing (FWM) process leading to the conical emission of two new frequency components has been observed in atomic sodium vapor. A dye laser tuned close to the 3s → 3d two-photon allowed transition produces broad-band emission near the frequencies of the 3d → 3p and 3p → 3s transitions. This radiation is emitted in the forward direction in the form of cones surrounding the transmitted laser beam. The dependence of the cone angle on the emission wavelength and atomic number density is in excellent agreement with the predictions of a model that ascribes the origin of the conical emission to a phase-matched four-wave mixing process.     

类锂离子(Z=11～20) 1s22s-1s23p的跃迁能和振子强度

用全实加关联方法计算类锂离子(Z=11～20)偶极跃迁1s22s*"2S-1s23p*"2P1/2,3/2的跃迁能.非相对论能量用Rayleigh-Ritz变分法确定,相对论修正和质量极化效应用微扰论计算,还估算了来自量子电动力学效应的修正.得到的计算结果与现有的实验数据符合得很好,我们关于氯的类锂离子(Z=17)1s23p态的精细结构劈裂的计算结果揭示,相应的实验数据明显偏离等电子序列的物理规律.还算了1s22s-1s23p偶极跃迁的振子强度.     

Hartree-Fock and density functional theory studies on ionization and fragmentation of halomethane molecules by positron impact

The fragmentation patterns of halomethane molecules CF₄, CCl₂F₂, CClF₃ and CHF₃ due to positron impact have been studied by using ab initio and density functional theory (DFT) methods. The geometries of parent molecules and fragments are optimized at HF, MP2 and B3LYP levels of theory using the 6–31+G(d, p) basis set. The calculated reaction energies agree with the experimental values. The condensed Fukui functions have been calculated using the atomic charges of the Mulliken population analysis (MPA) scheme for the halomethane molecules. The calculated condensed Fukui functions successfully predict the reactive site of the halomethane molecules for the positron, electron and radical attacks. The chemical hardness and chemical potential for the above molecules and its fragments are calculated.     

Electron impact excitation rate coefficients of N II ion

This paper calculates the electron impact excitation rate coefficients from the ground term 2s²2p^{2 3}P to the excited terms of the 2s²2p², 2s2p³, 2s²2p3s, 2s²2p3p, and 2s²2p3d configurations of N II. In the calculations, multiconfiguration Dirac--Fork wave functions have been applied to describe the target-ion states and relativistic distorted-wave calculation has been performed to generate fine-structure collision strengths. The collision strengths are then averaged over a Maxwellian distribution of electron velocities in order to generate the effective collision strengths. The calculated rate coefficients are compared with available experimental and theoretical data, and some good agreements are found for the outer shell electron excitations. But for the inner shell electron excitations there are still some differences between the present calculations and available experiments.     

高离化类Ne铕离子的双电子伴线结构的理论研究

在对高离化态类Ne铕离子及其临近的类Na、类Mg离子的n=3→2跃迁的波长和强度详细计算的基础上，考虑了等离子体中单个谱线的展宽和谱线之间的重叠，得到了类Ne铕离子n=3→2的共振线及其类Na和类Mg离子双电子伴线的结构，并系统地分析了这些伴线对共振线波长和强度的影响.     

HF(X1Σ+)的光谱跃迁精细结构的Dunham方法研究

用从头计算法QCISD/6-311++G**得到了HF(X1Σ+)的势能曲线,基于Dunham方法得到了HF(X1Σ+)的光谱常数,从而得到了(3→1,2→0)的泛频跃迁精细结构,计算值与实验值吻合较好。用几种不同的方法计算了HF(X1Σ+)的各阶力常数,其计算结果比较一致。     

Ca原子4s2-4s4p电子碰撞激发特性

基于全相对论扭曲波（RDW）电子碰撞激发计算程序REIE06,系统计算了Ca原子基态3p64s2 1S0到激发态3p64s4p 3P0,1,2 1P1精细结构能级的碰撞截面,总结了在不同入射电子能量下碰撞截面的变化规律。目前计算中,细致考虑了电子关联效应和Breit相互作用,计算结果与已有的理论计算进行比较,对实验值的相对误差较小。     

Ca原子4s~2-4s4p电子碰撞激发特性

基于全相对论扭曲波电子碰撞激发计算程序REIE06,系统计算了Ca原子基态3p~64s~(21)S_0到激发态3p~64s4p~3P_(0,1,2)~1P_1精细结构能级的碰撞截面,总结了在不同入射电子能量下碰撞截面的变化规律.目前计算中,细致考虑了电子关联效应和Breit相互作用,计算结果与已有的理论计算进行比较,对实验值的相对误差较小.     

He+和He2+离子与碱金属原子Na碰撞中靶激发过程的实验研究

本文通过光学方法,在q×(20—140)keV能量范围内,研究了He⁺和He²⁺离子与碱金属原子Na碰撞中的靶激发过程。通过光学多道分析系统(OMA),对He⁺与Na碰撞过程,观察到NaI589.0+589.6nm(3p→3s),NaI818.3nm(3d→3p)和NaI568.8nm(4d→3p)等谱线。对He²⁺与Na碰撞过程,只观察到NaI589.0+589.6nm谱线。计算了所有观察到的谱线的发射截面和Na(3 关键词：     

Be^+离子和Li原子极化率和超极化率的理论研究

利用相对论模型势方法计算了Be^+离子和Li原子的波函数、能级和振子强度,进一步得到了基态的电偶极极化率和超极化率,并详细地分析了不同中间态对基态超极化率的贡献.对于Be^+离子,电偶极极化率和超极化率与已有的理论结果符合得非常好.对于Li原子,电偶极极化率与已有的理论结果符合得很好,但是不同理论方法计算给出的超极化率差别非常大,最大的差别超过了一个数量级.通过分析不同中间态对Li原子基态超极化率的贡献,解释了不同理论结果之间有较大差异的原因.     

Charge transfer transition accompanying x-ray photoionization in transition-metal compounds

Satellites, 5 to 10 eV below the main peaks, have been observed in the x-ray photoelectron spectra of the 2s, 2p, 3s, 3p and valence shells of the 3d transition-metal ions of nickel and copper oxides. They are believed to be the result of electron shake-up. Since shake-up satellites are present in ions with partially filled 3d shell but absent in ions with completely filled 3d shell, they may be attributed to monopole charge transfer transitions (ligand → metal 3d) using the sudden approximation (monopole selection rules) and the ligand field theory.     

激光金等离子体中Au48+离子的光谱分析和能级寿命

根据扩展的全相对论多组态Dirac-Fock理论,采用"多功能相对论原子结构程序GRASP2(General-Purpose Relativistic Atomic Structure Program 2,1992),考虑量子电动力学(QED)效应和Breit修正,结合惯性约束聚变(ICF)实验室等离子体中已经观察到的激光照射Au元素所产生的一些多重电荷态离子的外壳层共振线跃迁光谱,选取重要的电子组态,计算激光金等离子体中类镓Au48+离子的光谱跃迁波长、能级寿命和能级宽度.计算所得波长值与实验值符合较好,能级寿命与能级宽度的大小关系符合海森堡的能量与时间测不准原理.计算结果对金等离子体中的离子平均寿命、电荷态分布和平均电离度的研究具有一定的参考价值.     

类锂离子(Z=11～20)1s23p-1s2nd(n=6,7)的跃迁能和振子强度

用全实加关联(FCPC)方法计算类锂离予体系(Z=11～20)1s2nd(n=6,7)态的非相对论能量.相对论及质量极化效应对能量的修正用微扰论计算,量子电动力学(QED)修正利用有效核电荷方法估算.在此基础上计算了1s23p-1s2nd(n=6,7)的跃迁能及振子强度,对现有的关于1s2nd(n=6,7)态的精细结构的实验数据的可靠性提出质疑.