KⅧ—TbLⅣ离子3s3p 3P1—3s21S0 的自旋禁戒跃迁

在对KⅧ—TbLⅣ离子3s3p3P1能级结构的多组态相互作用理论HXR方法计算的基础上， 分析了各种效应对等电子序列离子能级结构的影响， 找出了能级沿等电子序列变化的规律性. 预测计算了KⅧ—TbLⅣ离子3s3p3P1的能级. 由此进一步计算了KⅧ—TbLⅣ离子自旋禁戒跃迁3s3p3P1—3s21S0的谱线波长、 振子强度和跃迁概率. We have calculated the energy levels of 3s3p3P1 for magnesium like sequence ions from KⅧ—TbLⅣ by HXR (Hartree Forck plus statistical exchange potential with relativistic corrections) method. With the important effects taken into account， we have made a systematic fit for the energy levels of the ions mentioned above. We predicted here the energy levels which have not been observed in experiments for ions from KⅧ to TbLⅣ.The wavelengths， oscillator strengths and probabilities of intercombination transitions 3s3p 3P1—3s21S0 are computed too.     

Electronic structure and optical properties of LiXH3 and XLiH3 （X= Be,B or C）

The equilibrium lattice constant, the cohesive energy and the electronic properties of light metal hydrides LiXH3 and XLiH3 （X = Be, B or C） with perovskite lattice structures have been investigated by using the pseudopotential plane-wave method. Large energy gap of LiBeH3 indicates that it is insulating, but other investigated hydrides are metallic. The pressure-induced metallization of LiBeH3 is found at about 120 GPa, which is attributed to the increase of Be-p electrons with pressure. The electronegativity of the p electrons of X atom is responsible for the metallicity of the investigated LiXH3 hydrides, but the electronegativity of the s electrons of X atom plays an important role in the metallicity of the investigated XLiH3 hydrides. In order to deeply understand the investigated hydrides, their optical properties have also been investigated. The optical absorption of either LiBeH3 or BeLiH3 has a strong peak at about 5 eV, showing that their optical responses are qualitatively similar. It is also found that the optical responses of other investigated hydrides are stronger than those of LiBeH3 and BeLiH3 in lower energy ranges, especially in the case of CLiH3.     

Extreme ultraviolet and x-ray transition wavelengths in Rb XXIV

Energy levels, radiative rates, oscillator strengths and line strengths are reported for transitions among the lowest 97 levels of the(1s22s22p6) 3s23p2, 3s23p3 d, 3s3p3, 3p4, 3s3p23 d, and 3s23d2 configurations of Rb XXIV. A multiconfiguration Dirac–Fock(MCDF) method is adopted for the calculations. Radiative rates, oscillator strengths, and line strengths are provided for all electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2)transitions from the ground level to all 97 levels, although calculations are performed for a much larger number of levels.To achieve the accuracy of the data, comparisons are provided with similar data obtained from the Flexible Atomic Code(FAC) and also with the available theoretical and experimental results. Our energy levels are found to be accurate to better than 1.2%. Wavelengths calculated are found to lie in EUV(extreme ultraviolet) and x-ray regions. Additionally, lifetimes for all 97 levels are obtained for the first time.     

Generalized oscillator strengths for some higher valence-shell excitations of krypton atom

The valence-shell excitations of krypton atom have been investigated by fast electron impact with an angle-resolved electron-energy-loss spectrometer. The generalized oscillator strengths for some higher mixed valence-shell excitations in 4d, 4f, 5p, 5d, 6s, 6p, 7s ←4p of krypton atom have been determined. Their profiles are discussed, and the generalized oscillator strengths for the electric monopole and quadrupole excitations in 5p ← 4p are compared with the calculations of Amusia et al. （Phys. Rev. A 67 022703 （2003））. The differences between the experimental results and theoretical calculations show that more studies are needed.     

Mo XIV离子精细结构能级和辐射寿命

用全相对论多组态自洽场方法 ,计算了类铜离子MoXIV的 1s ,2s ,2p- ,2p ,3s,3p- ,3p ,3d- ,3d ,4s,4p- ,4p ,4d- ,4d ,4f- ,4f,5s,5p- ,5p ,5d- ,5d ,5f- ,5f ,5g- ,5g ,6s,6p- ,6p ,6d- ,6d ,6f- ,6f,6g- ,6g ,6h- ,6h ,7s,7p- ,7p ,7d- ,7d ,7f- ,7f,7g- 和 7g轨道的 15 0 8个精细结构能级和辐射寿命以及其它各种跃迁参数 ,能级的计算值和实验值符合得很好 .另外还发现了一些寿命较长的能级. Energy levels, radiative lifetime and various transition parameters for allowed transitions among the 1 508 fine-structure levels belong to the (1s 22s 22p 63s 23p 6) 3d 104l, 3d 94l 2, 3d 105l, 3d 94l4m, 3d 106l, 3d 107l and so on configurations of the Cu-like ions Mo XIV have been calculated by using the expanded fully relativistic GRASP code. The results are compared with those available in the literature, and the accuracy of the present data is assessed. En...     

Electron impact excitation rate coefficients of N II ion

This paper calculates the electron impact excitation rate coefficients from the ground term 2s22p2 3P 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.     

A Discussion on Whether 15-20C Are All Skin Nuclei via Isospin-dependent Boltzmann-Langevin Equation

A new attempt of calculation for the toted reaction cross sections （σR） has been carried out within the isospindependent Boltzmann-Langevin equation in the intermediate energy heavy-ion collision of isotopes of C. The σR of both stable and exotic nuclei are reproduced rather well. The incident energy and isospin dependencies of σR have been investigated. It is found that the isospin effect is comparatively remarkable at intermediate energy. It is also found that 15-18C are neutron skin nuclei but for 19C and 20C we cannot draw a conclusion whether they have halo structures.     

奇奇核90Nb的高自旋态研究

用能量为80MeV的19F束通过反应76Ge(19F,5n)90Nb布居了90Nb的高自旋态.通过在束γ测量分析90Nb退激γ射线的符合级联关系,发现了19条新的属于90Nb的γ跃迁,建立了90Nb的高自旋态能级纲图.通过经验壳模型计算指定了部分能级的组态,并结合实验DCO比值和与相邻N=49核素的系统比较,确认了新能级的自旋和宇称. The high spin states of~(90)Nb have been populated via reaction~(76)Ge(~(19)F, 5n)~(90)Nb at beam energy of 80 MeV. The de-exciting γ-rays have been measured with in-beam γ-ray spectroscopy method. After γ-γ coincidence analysis, 19 new γ transitions were identified and assigned to~(90)Nb. The new level scheme of~(90)Nb was established. Based on the semi-empirical shell model calculations, the configurations of the levels have been suggested. In addition, the spins and parities of the new levels ...     

High-spin states of 125Sb: Particle-core excitation coupling

Excited states of 125Sb have been studied using in-beam γspectroscopy techniques via the 124Sn(7Li, α2n) reaction at a beam energy of 32 MeV. A high-spin level scheme including 21 new γ-transitions and 14 new excited states have been established. Three isomers have been identified at 1970, 2110 and 2471 keV and the ranges of their half-lives have been estimated from the delayed coincidence data. The level structure of 125Sb is discussed in terms of particle-core excitation coupling. With the help of empirical shell model calculations the three isomers are proposed to have three-quasiparticle πg7/2(*)V(h11/2s1/2)5-,πg7/2(*)V(h11/2d3/2)7-and πg7/2(*)V(h211/2)10+configurations, respectively.     

Study of the PIN detector's radiation tolerance

PIN detectors have been extensively used to detect charged particles and X-ray. The new type PIN detectors were irradiated by different energy protons, and their irradiation tolerance was investigated. Relative charge collection efficiency, energy spectrometer and relative energy resolution were also measured. With the increasing of irradiation dose, charge collection efficiency decreased and relative energy resolution grown. The results suggested that the irradiation tolerance in the PIN detector depended on the range of the protons in the detector. The maximum tolerance irradiation doses of the detector for the impacts of 3.5 and 7.2 MeV protons were 3×10¹⁰p/cm² and 7.2×10⁹p/cm², respectively.     

类镓等电子序列ZrX—RhXV离子的4s^24p—4s^24d,4s^24p—4s4p^2,4s^24 …

本文对类镓等电子序列ＧａＩ－ＸｅＸＸＩＶ离子４ｓ＾２４ｐ、４ｓ＾２４ｐ、４ｓ＾２４ｄ、４ｓ４ｐ＾２、４ｐ＾３和４ｓ＾２５ｓ组态组级结果和组态相互作用了理论分析，找出沿等电子序列的变化规律。     

高剥离态原子能级的等电子序列拟合公式

研究了高剥离态原子能级ＨＸＲ或ＨＦＲ方法的理论计算与实验值之差△Ｅ与净电荷数Ｚｃ沿等电子序列的变化规律，提出△Ｅ与净电荷数Ｚｃ之间的一般拟合公式，并给出沿等电子序列△Ｅ与Ｚｃ半径验拟合公式。用此公式内插、外推，可实现离子未知能级的预测。     

Dissociative multiple photoionization of Br2, IBr,and I2 in the VUV and X-ray regions: a comparative study of the inner-shell processes involving Br(3d,3p,3s) and I(4d,4p,4s,3d,3p)

Dissociative multiple photoionization of the bromine, the iodine monobromide, and the iodine molecules in the Br(3d,3p,3s) and I(4d,4p,4s,3d,3p) inner-shell regions has been studied by using time-of-flight (TOF) mass spectrometry coupled to synchrotron radiation in the ranges of 90∼978 eV for Br₂, 60∼133 eV for IBr, and 86∼998 eV for I₂. Total photoion and photoion–photoion coincidence (PIPICO) yields have been recorded as functions of the photon energy. Here, giant shape resonances have been observed beyond the thresholds of the inner-shells owing to the Br(3d¹⁰)→Br(3d⁹ϵf), I(4d¹⁰)→I(4d⁹ϵf), and I(3d¹⁰)→I(3d⁹ϵf) transitions. The dissociation processes of the multiply charged parent ions have also been evaluated from variations of photoelectron–photoion coincidence (PEPICO) and PIPICO spectra with the photon energy. From each Br(3p_3/2) (189.9 eV) and I(4p_3/2) threshold (129.9 eV), quintuple ionization of the molecules begins to play important roles in the photoionization, subsequently yielding ion pairs of X³⁺–X²⁺ (X=Br, I). From the I(3d_5/2) threshold (627.3 eV), loss of six electrons from iodine molecule additionally begins to play a minor role in the multiple photoionization, giving rise to the formation of ion pairs of either I³⁺–I³⁺ or I⁴⁺–I²⁺. A direct comparison of the strengths and the ranges of the I(4d) and Br(3d) giant resonances was successfully made from dissociative photoionization of IBr. Over the entire energy range examined, 60<E<133 eV, biased charge spread relevant to the specific core-hole states of IBr is observed, presumably reflecting the fact that charge localizes mostly in the excited atoms, which can be accounted for mainly by a two step decay via a fast dissociation followed by autoionization upon the VUV absorption.     

一类金属卤化物中孤对电子立体化学活性 及其对双折射率的影响机制研究

双折射材料广泛应用在激光通讯等工程和研究领域。本文使用第一性原理方法研究了后过渡金属卤化物PbX2和BiX3(X=Cl, Br, I)的电子结构与双折射率。计算结果表明，PbX2和BiX3(X=Cl，Br，I)中阳离子孤对电子立体化学程度自X=Cl至X=I逐渐减弱。原子轨道计算分析表明M s-X p (M为阳离子，X为卤素)轨道能级差值决定阳离子孤对电子立体化学活性程度；能级差值越大，孤对电子立体化学活性程度越弱。费米面附M p轨道极大影响材料双折射率的大小，因而使得这些材料的双折射率从X=Cl至X=I逐渐增强。     

Revised and extended analysis of Br VI

The spectrum of five times ionized bromine (Br VI) has been studied in the 150–2060 Å wavelength region. The spectrum was recorded on a 3-m normal incidence vacuum spectrograph at the Antigonish laboratory (Canada) and 6.65-m grazing incidence spectrograph at the Zeeman laboratory (Amsterdam) using a triggered spark light source. The ground configuration of Br VI is 3d¹⁰4s² and the excited configurations 3d¹⁰4s (4p+5p+6p+7p+4f+5f)+3d¹⁰4p4d+3d¹⁰4p5s in the odd parity system and 3d¹⁰4s (4d+5d+6d+5s+6s+7s+8s+5g+6g)+3d¹⁰4p² in the even parity system have been studied. Relativistic Hartree–Fock (HFR) and least squares fitted (LSF) parametric calculations were used to interpret the observed spectrum. Sixty-eight levels of Br VI have now been established, out of which 28 are new levels. Two previously reported levels viz. 4p4d ¹D₂ and ³F₄ were revised. Among one hundred and fifty-eight spectral lines, 69 are newly classified. The accuracy of our wavelength measurements for sharp and unblended lines is ±0.005 Å. The value of the ionization potential has been determined as 704850±200 cm^?1 (87.390±0.025 eV).     

Theoretical study on the mechanism of thieno[3,2‐b]benzofuran bromination: the importance of Lewis and non‐Lewis type NBOs interactions along the reaction path

A density functional theory study has been performed to estimate the electrophilic thieno[3,2‐b]benzofuran bromination reaction. Optimized structures for all stationary points were examined by employing the B3LYP and BMK at the 6‐31++G(d,p), 6‐311G(d,p), and 6‐311++G(d,p) levels of theory. The solvent polarity has a significant effect on a reduction of activation energies barriers. The reaction involves the formation of a triangle complex, migration of a proton through the bromine moiety followed by ionization of the bromine bond, and activation to the σ‐complex. Finally, the σ‐complex transforms into the reaction products. The natural bond orbital (NBO) population analysis was performed along the reaction minimal energy path defined as a function of the intrinsic reaction coordinate (IRC). The evolution of interaction energies between filled and empty NBOs along IRC has been estimated. The importance of these interactions for the disruption of Br?Br and C?H bonds and creation of C?Br and H?Br bonds have been emphasized. The changes in NBOs hybridization, covalency effects, electrostatic potential density maps, and occupancy of natural bonds have been investigated along IRC. The results obtained explain well the essence of bonding transformations and electron density changes during the reaction. Copyright © 2015 John Wiley & Sons, Ltd.     

KrVI离子能级和振子强度的理论计算

利用组态相互作用理论和参数外推法,计算了KrVI离子4s~24p—4s4p~2、4s~24p—4s~24d和4s4p~2—4p~3跃迁的能级、谱线波长和振子强度。与已有实验结果比较表明:波长的理论计算值与观测值在0.7A内很好符合,振子强度的理论计算值较大的跃迁均是实验中观测到的跃迁。     

Fe XVII离子能级和振子强度的相对论多组态Dirac-Fock计算

本文用相对论多组态的狄拉克-福克(Dirac-Fock)(MCDF)近似方法计算了铁的类氖离子FeXVII的2p~53s,和3p和3d态的所有能级以及3s—3p,3p—3d跃迁的电偶极振子强度f值.理论计算的能级值同实验值的比较表明,使用MCDF方法计算类氖等电子序列的能级会得到与实验值符合得比较好的结果.因无实验数据可作比较,本文得到的振子强度值纯属理论预言值.     

A Photoionization TOF Mass Spectrometric Investigation on Neutral Aluminum Clusters

IntensiveinvestigationshavebeenPerformedonaluminumclustersrecently,mainlyinattemptstotestanddevelopideasaboutmetalclusters,aconcentrativetopicofwhichistotestthevalidityoftheelectronicshel]modelsforaluminumclusters.Intheelectronicshellmodels,metalclustersaresimplifiedasvalenceelectronsmovingaroundasphericalorspheroidalpositively--chargedbackground,wherethevalenceelectronswithinaclusteraredelocalizedandthedetailedatomicconfigurationplayaminorrole.Suchsimplifiedmodelscanexplainmostofthediscontinu…     

CX2(X=F, Cl, Br)与CH3CHO中C－C键插入和环加成的理论模拟

采用密度泛函[DFT]和自然键轨道理论[NBO]及高级电子耦合簇[CCSD(T)]和电子密度拓扑分析[AIM]方法, 研究了单重态二卤卡宾CX2(X=F, Cl, Br)与乙醛CH3CHO 中C—C键的插入反应及其环加成的反应机理. 在B3LYP/6-31G(d)水平上优化了各驻点构型, 用频率分析和内禀反应坐标法(IRC)对过渡态进行了验证, 计算了各物种的CCSD(T)/6-31G(d, p)单点能量. 用经Wigner校正的Eyring过渡态理论分别计算了1大气压下主反应通道的热力学与动力学性质, 并对反应通道中构型进行了自然键轨道及电子密度拓扑分析. 结果表明, CF2与CH3CHO反应的主产物是P2F[CH3CF2CHO: 插入CH3CHO中C-C键, 反应I(2)], 而CCl2及CBr2与CH3CHO反应的主产物是P1Cl[Cl2COCHCH3: 成环反应II(1)]及P1Br[Br2COCHCH3: 成环反应III(1)], 1大气压下, 反应I(2)和II(1)及III(1)进行的适宜温度范围分别为400~1300K和400~1000K.