Transition energy and dipole oscillator strength for 1s22p-1s2nd of Cr2l+ ion

The transition energies, wavelengths and dipole oscillator strengths of 1s^22p-1s^2nd （3 ≤ n ≤ 9） for Cr^21＋ ion are calculated. The fine structure splittings of 1s^2nd （n ≤ 9） states for this ion are also calculated. In calculating energy, we have estimated the higher-order relativistic contribution under a hydrogenic approximation. The quantum defect of Rydberg series 1s^2nd is determined according to the quantum defect theory. The results obtained in this paper excellently agree with the experimental data available in the literature. Combining the quantum defect theory with the discrete oscillator strengths, the discrete oscillator strengths for the transitions from initial state 1s^22p to highly excited 1s^2nd states （n ≥ 10） and the oscillator strength density corresponding to the bound-free transitions are obtained.     

Oscillator strengths for 2 ^2P-n ^2D transitions of lithium-like systems with Z=11 to 20

The dipole-length, velocity and acceleration absorption oscillator strengths for the 1s^22p－1s^2nd(3≤n≤9) transitions of the lithium-like systems with Z=11 to 20 are calculated using the energies and the multiconfiguration interaction wavefunctions obtained from a full core plus correlation method. The agreement between the f-values calculated from the length, velocity and acceleration formulae is excellent. Our results agree closely with the experimental data available in the literature. Combining these discrete oscillator strengths with the single-channel quantum defect theory, the discrete oscillator strengths for the transitions from 1s^22p state to highly excited states (n≥10) and the oscillator strength densities corresponding to the bound-free transitions are obtained.     

Optical parameters and energy levels splitting of Ho^3＋ in Ho^3＋： GdVO4

Ho^3＋ ： GdVO4 is a new laser material suitable for high-power laser systems. In this paper we measure the absorption spectra of Ho^3＋ in the sample Ho^3＋： GdVO4. The intensity parameters are calculated by using the Judd-Ofelt theory. Some predicted spectroscopic parameters, such as the spontaneous radiative transition rate, branching ratio and integrated emission cross section are dealt with. And we also compare the optical parameters with those of other materials. From these results, it is found that there are many transitions which have large oscillator strengths and large integrated emission cross sections. Especially the transitions such as ^5 F4 → ^5 I 8, ^5 S2→^5 I8, ^5 F5 → ^5 I8 and ^5 I7 →^ 5 I8 are useful in solid-state lasers and other fields. Finally, we discuss the splitting of the energy levels of Ho^3＋ in the crystal GdVO4 based on the group theory.     

Transition parameters of Li-like ions(Z = 7–11) in dense plasmas

The energy levels, transition energies, transition probabilities, weighted oscillator strengths, and line strengths of Lilike ions(Z = 7–11) in dense plasmas are investigated in this work. The relativistic effects and electron correlation effects are described by the MCDHF method. The ion sphere model is applied to include the dense plasma screening effect. The ground configuration 1 s~22 s and the excited 1 s~22 p, 1 s~23 l(l = 0–2) are considered. The configuration sets are enlarged until n = 7 where the calculated energy levels have converged. The critical free electron densities of 1 s~23 d states are estimated.Except for 1 s~23 s–1 s~23 p transitions, the transition energies for Δn = 0 increase, and for Δn ≠ 0 decrease with increasing free electron densities. For 1 s~23 s–1 s~23 p transitions, the spectra show blue-shift at lower free electron densities and red-shift at higher free electron densities, and the energy level crossing phenomens are observed at higher free electron densities.     

Dielectronic recombination of Co-like tantalum

Ab initio calculation of the total dielectronic recombination (DR) rate coefficient from the ground state of Co-like tantalum is performed using the relativistic distorted-wave approximation with configuration interaction. The contributions to the total DR rate coefficients are explicitly calculated from the complexes of Ni-like tantalum: 3s²3p⁶3d_3/2³ 3d_5/2⁶ n'l', 3s²3p⁵3d¹⁰n'l', 3s3p⁶3d¹⁰n'l', 3s²3p⁶3d⁸4ln'l', 3s²3p⁵3d⁹4ln'l' and 3s3p⁶3d⁹4ln'l' with n' ≤ 25, and 3s²3p⁶3d⁸5ln'l' with n' ≤ 9. The l' and n' dependences of partial DR rate coefficients are investigated. The contributions from higher n'complexes are evaluated by a level-by-level extrapolation method. The total DR rate coefficients mainly come from the complex series 3s²3p⁶3d⁸4ln'l', 3s²3p⁵3d⁹4ln'l' and are fitted to an empirical formula with high accuracy. Comparison of the present results with those of other works shows that the previously published data underestimate significantly the DR rates of Co-like tantalum.     

A novel yellow emitting phosphor Dy3+, Bi3+ co-doped YVO4 potentially for white light emitting diodes

Novel Y1 x yVO4:xDy3+,yBi3+(0.01 ≤ x ≤ 0.05,0 ≤ y ≤ 0.20) phosphors for light emitting diode(LED) were successfully synthesised by solid-state reaction.The calculation results of electronic structure show that YVO4 has a direct band gap with 3 eV at G.The top of the valence band is dominated by O 2p state and the bottom of the conduction band is mainly composed of O 2p and V 3d states.An efficient yellow emission under near-ultraviolet(365 nm) excitation is observed.Compared with the pure YVO4:Dy3+ samples,the Dy3+,Bi3+ co-doped samples show a more intensive emission peak(at 574 nm) and a new broad emission band(450-770 nm),due to the 4F9/2 6H13/2 transition of Dy3+ and the emission of the VO3 4 Bi3+ complex respectively.The optimum chromaticity index of Y1 x yVO4:xDy3+,yBi3+(0.01 ≤ x ≤ 0.05,0 ≤ y ≤ 0.20) is(0.447,0.497),which indicates that YVO4:Dy3+,Bi3+ has higher colour saturation than the commercial phosphor YAG:Ce3+.The effects of concentration of Dy3+,Bi3+,electric states and the photoluminescence properties are discussed in details.     

Giant magnetocaloric effect in Tb5Ge2-xSi2-xMn2x compounds

The crystal structure,magnetic and magnetocaloric characteristics of the pseduo ternary compounds of Tb5Ge2 xSi2 xMn2x(0 ≤ 2x ≤ 0.1) were investigated by x-ray powder diffraction and magnetization measurements.The x-ray powder diffraction results show that all compounds preserve the monoclinic phase as the majority phase and all the synthesized compounds were observed to be ferromagnetic from magnetization measurements.Magnetic phase transitions were interpreted in terms of Landau theory.Maximum isothermal magnetic entropy change value(20.84 J.kg-1.K-1) was found for Tb5Ge1.95Si1.95Mn0.1 at around 123 K in the magnetic field change of 5 T.     

Behaviours of the excited states 1s^2np along lithium isoelectronic sequence from Z=11 to 20

Based on the obtained energy values of 1s^2np （n≤ 9） states for lithium-like systems from Z=11 to 20 （by the authors of this paper： Hu M H and Wang Z W 2004 Chin. Phys. 13 662）, this paper determines the quantum defects, as slowly varying function of energy, of this Rydberg series. Using them as input, it can predict the energies of any highly excited states below the ionization threshold for this series a~cording to the quantum defect theory. The regularities of variation for quantum defects of the series along this isoelectronic sequence are physically analysed and discussed. The screening parameters, which are equal to the effective screening charge of the core-electrons, are also obtained.     

An expansion of Hartree-Fock and correlation energies,relativistic corrections and the dipole matrix element in the powers of of 1/Z

Feynman diagrammatic technique was used for the calculation of Hartree-Fock and correlation energies, relativistic corrections, dipole matrix element. The whole energy of atomic system was defined as a polen-electron Green function. Breit operator was used for the calculation of relativistic corrections. The Feynman diagrammatic technique was developed for 〈H_B>. Analytical expressions for the contributions from diagrams were received. The calculations were carried out for the terms of such configurations as 1s² 2sⁿ¹ 2pⁿ² (2 ≧n₁≧ 0, 6≧ n₂ ≧ 0). Numerical results are presented for the energies of the terms in the form $$E = E_0 Z^2 + \Delta {\rm E}_2 + \frac{1}{Z}\Delta {\rm E}_3 + \frac{{\alpha ^2 }}{4}(E_0^r + \Delta {\rm E}_1^r Z^3 )$$ and for fine structure of the terms in the form $$\begin{gathered} \left\langle {1s^2 2s^{n_1 } 2p^{n_2 } LSJ|H_B |1s^2 2s^{n_1 \prime } 2p^{n_2 \prime } L\prime S\prime J} \right\rangle = \hfill \\ = ( - 1)^{\alpha + S\prime + J} \left\{ {\begin{array}{*{20}c} {L S J} \\ {S\prime L\prime 1} \\ \end{array} } \right\}\frac{{\alpha ^2 }}{4}(Z - A)^3 [E^{(0)} (Z - B) + \varepsilon _{co} ] + \hfill \\ + ( - 1)^{L + S\prime + J} \left\{ {\begin{array}{*{20}c} {L S J} \\ {S\prime L\prime 2} \\ \end{array} } \right\}\frac{{\alpha ^2 }}{4}(Z - A)^3 \varepsilon _{cc} . \hfill \\ \end{gathered} $$ Dipole matrix elements are necessary for calculations of oscillator strengths and transition probabilities. For dipole matrix elements two members of expansion by 1/Z have been obtained. Numerical results were presented in the form P(a,a′) = a/Z(1+τ/Z).     

Hyperfine structure and isotope shift study in singly ionized lead

Hyperfine structure and isotope shifts in five optical transitions: 424.5 nm ( – ), 537.2 nm ( – ), 554.5 nm ( – ), 560.9 nm ( – ) and 666.0 nm ( – ) of Pb  II have been measured. As a light source the discharge tube was used. The hyperfine structure measurements were performed using metallic isotope ²⁰⁷Pb. For isotope shifts measurements natural lead was used. The high resolution spectral apparatus consisted of a silver coated Fabry-Perot etalon and a grating spectrograph combined with a CCD camera used as a detector. In the analysis of the spectra a computer simulation technique was used. The hyperfine structure observations yielded the splitting constants A for seven levels of Pb II. The isotope shift studies enabled to separate the mass and the field shifts and to determine values of changes of the mean square nuclear charge radii.     

Effect of R substitution on magnetic properties and magnetocaloric effects of La1-xRxFe11.5Si1.5 compounds with R=Ce, Pr and Nd

<正>Magnetic properties and magnetocaloric effects of La_1-xR_xFe₁₁₀₅ Si₉105)（R=Pr,（0≤x≤0.5）;R = Ce and Nd, （0≤x≤0.3）） compounds are investigated.Partially replacing La with R = Ce,Pr and Nd in La_1-xR_xFe_11.5Si_1.5 leads to a reduction in Curie temperature due to the lattice contraction.The substitution of R for La causes an enhancement in field-induced itinerant electron metamagnetic transition,which leads to a remarkable increase in magnetic entropy change△S_m and also in hysteresis loss.However,a high effective refrigerant capacity RC_eff is still maintained in La_1-xR_xFe_11.5Si_1.5.In the present samples,a large△S_m and a high RC_eff have been achieved simultaneously.     

A new analysis of the ν2 fundamental band of H2O^＋＊

This paper reports that the absorption spectra of H2O^＋ have been measured by tunable mid-infrared diode laser spectroscopy in the spectral range of 1100-1380 cm^-1. The H2O＋ ions are generated in an AC glow discharge of the gaseous mixtures of H2O/He and detected with the velocity modulation technique. Forty new lines are assigned to the ν2 fundamental band of H2O^＋ （X^2B1）. The observed lines together with other data published previously are fitted to the standard effective Hamiltonian of an asymmetric top, yielding a set of improved rotational constants, spin-rotation constants and their quartic and sextic centrifugal distortion constants for the ν2=1 vibrational state of H2O＋.     

Anisotropic properties of TaS2

The anisotropic properties of 1T- and 2H-TaS2 axe investigated by the density functional theory within the framework of full-potential linearized augmented plane wave method. The band structures of 1T- and 2H-TaS2 exhibit anisotropic properties and the calculated electronic specific-heat coefficient γ of 2H-TaS2 accords well with the existing experimental value. The anisotropic frequency-dependent dielectric functions including the effect of the Drude term are analysed, where the ε^xx（ω） spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1^xx（ω） of 1T-TaS2 below the energy level of 2.6 eV which is due to the lack of the enough CDW information for reference in our calculation. Furthermore, based on the values of optical effective mass ratio P of 1T and 2H phases it is found that the anisotropy in 2H-TaS2 is stronger than that in 1T-TaS2.     

Judd--Ofelt analysis of spectra and experimental evaluation of laser performance of Tm3+ doped Lu2SiO5 crystal

This paper reports that the Tm^3＋：Lu2SiO5 （Tm：LSO） crystal is grown by Czochralski technique. The roomtemperature absorption spectra of Tm：LSO crystal are measured on a b-cut sample with 4 at.% thulium. According to the obtained Judd-Ofelt intensity parameters Ω2=9.3155×10^-20 cm^2, Ω4=8.4103×10^-20 cm^2, Ω6=1.5908×10^-20 cm^2, the fluorescence lifetime is calculated to be 2.03 ms for ^3F4 → ^3H6 transition, and the integrated emission cross section is 5.81×10^-18 cm^2. Room-temperature laser action near 2μm under diode pumping is experimentally evaluated in Tm：LSO. An optical-optical conversion efficiency of 9.1% and a slope efficiency of 16.2% are obtained with continuouswave maximum output power of 0.67 W. The emission wavelengths of Tm：LSO laser are centred around 2.06μm with spectral bandwidth of -13.6 nm.     

Dy2 AlFe13 Mn3 化合物的本征磁致伸缩

通过X-射线衍射及磁测量手段研究了Dy2AlFe13Mn3化合物的结构及磁性质。研究结果表明Dy2AlFe13Mn3化合物具有六角相的Th2Ni17型结构。通过X-射线热膨胀测定法发现Dy2AlFe13Mn3化合物在245到344K的温度范围内存在负热膨胀现象，其平均热膨胀系数为α＝-1.1×10-4K-1K-1。在105到360K的温度范围内，通过比较磁性状态下的晶胞参数和由高温顺磁状态外延得到的低温顺磁状态下的晶胞参数间的差别计算了Dy2AlFe13Mn3化合物的本征磁致伸缩。结果表明Dy2AlFe13Mn3化合物的本征体磁致伸缩ωS在105到245K的温度范围内随着温度的升高而增大，由105K时的7.0×10-3 增加到245K时的9.1×10-3。随着温度的进一步升高，ωS反而减小。沿c轴方向的本征线磁致伸缩λc随着温度的升高而减小。基面内的本征线磁致伸缩λa在105到270K的温度范围内随着温度的升高而增大，从105K时的0.8×10-3增大到270K时的3.4×10-3，然后随着温度的进一步升高而减小。     

Structures and electronic properties of AUn-1Cu and AUn （n ≤ 9） clusters

A systematic study on the structure and electronic properties of gold clusters doped each with one copper atom has been performed using the density functional theory. The average bond lengths in the Aun-1Cu （n ≤ 9） bimetallic clusters are shorter than those in the corresponding pure gold clusters. The ionization potentials of the bimetallic clusters Aun-1Cu （n 〈 9） are larger than those of the corresponding homoatomic gold clusters except for Aus. The energy gaps of the Au-Cu binary clusters are narrower than those of the Aun clusters except AuCu and Au3Cu. No obvious even-odd effect exists in the variations of the electron affinities and ionization potentials for the Aun-1Cu （n ≤ 9） clusters, which is in contrast to the case of gold clusters Aun.     

SF_6分子最高占据轨道对称性的判断

量化计算是理论研究分子的重要手段,对于具有高对称群的分子,采用子群计算是常用的方法.分子的电子态或分子轨道等的对称性在子群的表示中会出现重迭,从而不能从子群的结果直接给出电子态或分子轨道对称性的归属.本文以如何判断SF6基态1 A_(1g)的电子组态中最高占据轨道的对称性为例来解决这个问题.针对某些文献中的SF6基态1 A1g的电子组态中,最高占据轨道对称性是T_(1g)却写成T_(2g)的问题,采用Molpro量化计算软件,对SF6基态的平衡结构,进行了HF/6-311G*计算,得到了能量三重简并的最高占据轨道的函数表达式,进而运用O_h群的对称操作作用在三个轨道函数上,得到各操作的矩阵表示,于是得到特征标,最后确定了最高占据轨道为T_(1g)对称性.     

The magnetic and dielectric properties of multiferroic Sr- substituted Zn2-Y hexagonal ferrites

The magnetic and dielectric properties of Sr-substituted Zn2-Y hexagonal ferrites （Ba2-x SrxZn2Fe12O22, 1.0 〈 x ≤ 1.5） are studied in this paper. Sr substitution will lead to the variation of cation occupation, which influences both the magnetic and electric properties. As Sr content x rises from 1.0 to 1.5, magnetic hysteresis loop gets wider gradually and the permeability drops rapidly due to the transformation from ferrimagnetic to antiferromagnetic phase. Moreover, permittivity rises with increasing Sr content. Under a certain external magnetic field, the phase transition of helical spin structure of Ba0.5Srl.5Zn2Fe12O22 at about 295 K seems to open a possibility for the room-temperature ferroelectricity induced by magnetic field. But its low resistivity prevents the observation of ferroelectric and magnetoelectric properties at room-temperature.     

Ab initio calculations on the α^3∑u^＋ state properties of dimer ^7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometry of the α^3∑u^＋ state for ^7Li2 is made at numerous basis sets such as 6-311＋＋G（2df）, cc-PVTZ, 6-311＋＋G（2df, p）, 6-311G（3df,3pd）, 6-311＋＋G（2df,2pd）, D95（3df,3pd）, 6-311＋＋G, DGDZVP, 6-311＋＋G（3df,2pd）, 6-311G（2df,2pd）, D95V＋＋, CEP-121G, 6-311＋＋G（d,p）, 6-311＋＋G（2df, pd） and 6-311＋＋G（3df,3pd） in full active space using a symmetry-adapted-cluster/ symmetry-adapted-cluster configuration-interaction （SAC/SAC=CI） method presented in Gaussian03 program package. The difference of the equilibrium geometries obtained by SPES and by OPT is reported. Analyses show that the results obtained by SPES are more reasonable than those obtained by OPT. We have calculated the complete potential energy curves at those sets over a wide internuclear distance range from about 3.0α0 to 37.0α0, and the conclusion is that the basis set cc-PVTZ is the most suitable one. With the potential obtained at ccopVTZ, the spectroscopic data （Te, De, D0, ωe,ωeХe, αe and Be） are computed and they are 1.006 eV, 338.71 cm^-1, 307.12 cm^-1, 64.88 cm^-1, 3.41 cm^-1, 0.0187 cm^-1 and 0.279 cm^-1, respectively, which are in good agreement with recent measurements. The total 11 vibrational states are found at J=0. Their corresponding vibrational levels and classical turning points are computed and compared with available RKR data, and good agreement is found. One inertial rotation constant （By） and six centrifugal distortion constants （Dr Hv, Lv, My, Nv, and Ov） are calculated. The scattering length is calculated to be -27.138α0, which is in good accord with the experimental data.     

Spin polarization effect for Co2 molecule

The density functional theory (DFT)(b3p86) of Gaussian 03 has been used to optimize the structure of the Co$_{2}$ molecule, a transition metal element molecule. The result shows that the ground state for the Co$_{2}$ molecule is a 7-multiple state, indicating a spin polarization effect in the Co$_{2}$ molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co$_{2}$ molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co$_{2}$ molecule, that is, there exist 6 parallel spin electrons in a Co$_{2}$ molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co$_{2}$ molecule is minimized. It can be concluded that the effect of parallel spin in the Co$_{2}$ molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state and the other states of the Co$_{2}$ molecule are derived. The dissociation energy $De$ for the ground state of Co$_{2}$ molecule is 4.0489eV, equilibrium bond length $R_{\rm e}$ is 0.2061~nm, and vibration frequency $\omega _\e $ is 378.13~cm$^{ - 1}$. Its diatomic molecule force constants $f_2$, $f_3$, and $f_4$ are 2.4824~aJ$\cdot$nm$^{ - 2}$, -7.3451~aJ$\cdot$nm$^{ - 3}$, and 11.2222~aJ$\cdot$nm$^{ - 4 }$respectively(1~aJ=$10^{-18}$~J). The other spectroscopic data for the ground state of Co$_{2}$ molecule $\omega_{\e}\chi _{\e}$, $B_{\e}$, and $\alpha_{\e}$ are 0.7202~cm$^{-1}$, 0.1347~cm$^{-1 }$, and 2.9120$\times $ 10$^{-1}$~cm$^{-1}$ respectively. And $\omega_{\e}\chi _{\e}$ is the non-syntonic part of frequency, $B_{\e}$ is the rotational constant, $\alpha_{\e}$ is revised constant of rotational constant for non-rigid part of Co$_2$ molecule.