Energy levels of ls2n d （n ≤ 9） states for lithium-like ions

The full-core plus correlation method with multi-configuration interaction wave functions is extended to the calcu- lation of the non-relativistic energies of ls2nd （n ≤9） states for the lithium isoelectronic sequence from Z = 11 to 20. Relativistic and mass-polarization effects on the energy are calculated as the first-order perturbation correction. The quantum-electrodynamics correction is also included. The fine structure splittings are determined from the expectation values of spin-orbit and spin-other-orbit interaction operators in the Pauli-Breit approximation. Combining the term energies of lowly excited states obtained with the quantum defects calculated by the single channel quantum defect theory, each of which is a smooth function of energy and approximated by a weakly varying function of energy, the ion potentials of highly excited states （n ≥ 6） are obtained with the semi-empirical iteration method. The results are compared with experimental data in the literature and found to be closely consistent with the regularity.     

Relativistic Energies and Auger Widths of High-Lying Doubly-Excited States 1s^23lnl′ ^1De in Be-Like O^4＋ Ions

The saddle-point variational method and restricted variational method are used to calculate energies of doublyexcited singlet states 1s^23lnl′ （n =3-.） ^1 De in Be-like O^4＋ ions, including the mass polarization and relativistic corrections. The saddle-point complex-rotation method is used to compute the Auger widths and Auger transition rates. These results are compared with other theoretical and experimental data in the literature.     

Guided transmission of oxygen ions through Al2O3 nanocapillaries

The transmissions of oxygen ions through Al2O3 nanocapillaries each 50 nm in diameter and 10 μm in length at a series of different tilt angles are measured,where the ions with energies ranging from 10 to 60 keV and charge states from 1 up to 6 are involved.The angular distribution and the transmission yields of transported ions are investigated.Our results indicate both the existence of a guiding effect when ions pass through the capillary and a significant dependence of the ion transmission on the energy and the charge state of the ions.The guiding effects are observed to be enhanced at lower projectile energies and higher charge states.Meanwhile,the results also exhibit that the transmission yields increase as the tilt angle decreases at a given energy and charge state.     

Effects of electron correlation and the Breit interaction on one- and two-electron one-photon transitions in double K hole states of He-like ions(10 ≤ Z ≤ 47)

The x-ray energies and transition rates associated with single and double electron radiative transitions from the double K hole state 2s2p to the 1s2s and 1s^2 configurations of 11 selected He-like ions(10 ≤ Z ≤ 47) are calculated using the fully relativistic multi-configuration Dirac–Fock method(MCDF). An appropriate electron correlation model is constructed with the aid of the active space method, which allows the electron correlation effects to be studied efficiently. The contributions of the electron correlation and the Breit interaction to the transition properties are analyzed in detail. It is found that the two-electron one-photon(TEOP) transition is correlation sensitive. The Breit interaction and electron correlation both contribute significantly to the radiative transition properties of the double K hole state of the He-like ions. Good agreement between the present calculation and previous work is achieved. The calculated data will be helpful to future investigations on double K hole decay processes of He-like ions.     

Am原子及其离子Amq+(q=1~6)的K,L,M-X射线跃迁能和跃迁几率的理论研究(英文)

使用基于Dirac-Hartree-Fock方法的Grasp2K程序包,计算了Am原子及离子的K,L,M-X射线的跃迁能和跃迁速率。在计算中,包括了Breit相互作用、真空极化和自能等重要效应。目前研究结果与已有的其他实验和理论结果相对误差约为0.04%。此外,我们还首次计算了从Am1+到Am6+离子的K,L,M-X射线的跃迁能和跃迁速率。相对于中性原子,来自低离化态的跃迁能相对于中性的相应跃迁线的能量仅有轻微的偏移,这反映出外层电子几乎不影响内壳层的跃迁性质。Transition energies and rates of K, L, and M X-ray lines from electric-dipole transition of americium have been calculated using GRASP2K code based on the Dirac-Hartee-Fock method. The effects of the Breit interaction, vacuum polarization and self energy were taken into account. It is found that the present results agree within 0.04% with other experimental and theoretical values. Furthermore, we also calculated transition energies and rates of the K-, L-, and M-shell hole states of americium ions with charge states Am1+-Am6+ for the first time. It is found that the transition energies and rates change slightly relative to the corresponding results of americium atoms, which indicates that the outermost electrons can hardly affect inner-shell transition properties.     

Excitation Energies of 1s^2 ns （6 ≤ n ≤ 9） States for Lithium-Like Systems from Z = 11 to 20

The non-relativistic energies of 1s^2 ns (6 ≤ n ≤ 9) states for the lithium-like systems from Z = 11 to 20 are calculated by using a full-core-plus-correlation (FCPC) method. The relativistic and mass-polarization effects on the energy are calculated by the first-order perturbation corrections. The correction from the quantumelectrodynamics effect is also included using effective nuclear charge. Based on these results and the quantum defect theory, the quantum defects of 1s^2ns series for these ions, as a function of energy, are determined. The comparisons between the ionization potentials for 1s^2ns states (6 ≤ n ≤ 9) obtained by the FCPC method and the semi-empirical method are carried out. The results show that their agreement is very well and the energies of all discrete states (n ≥ 10) below the ionization threshold of this series for the ions can be predicted by using their quantum defects.     

B（E2） value of even-even ^108-112Pd isotopes by interacting boson model-1

This work studies the systematic reduced transition probabilities B（E2）↓, intrinsic quadrupole moments and deformation parameters of Pd isotopes with even neutrons from N =62 to 66. The downward reduced transition probabilities B（E2）↓from gamma transition 8^＋to 6^＋, 6^＋ to 4^＋, 4^＋ to 2^＋ and 2^＋ to 0＋states of even-even108 112Pd isotopes were calculated by the Interacting Boson Model（IBM-1） and compared with the available previous experimental results. The ratio of the excitation energies of the first 4＋and the first 2＋excited states, R4/2, is also studied for the classification of symmetry of these nuclei. Furthermore we have studied systematically the transition rate R = B（E2： L＋ →（L 2）＋）/B（E2 ： 2＋ →0＋） of some of the low-lying quadrupole collective states in comparison with the available experimental data. The associated quadrupole moments and deformation parameters have been calculated. The results of this calculation are in good agreement with the corresponding available experimental data. The108 112Pd isotopes show the O（6） symmetry.     

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.     

Damped electrostatic ion acoustic solitary wave structures in quantum plasmas with Bohm potential and spin effects

Nonlinear properties of ion acoustic solitary waves are studied in the case of dense magnetized plasmas. The degenerate electrons with relative density effects from their spin states in the same direction and from equally probable up and down spinning states are taken up separately. Quantum statistical as well as quantum tunneling effects for both types of electrons are taken. The ions have large inertia and are considered classically, whereas the electrons are degenerate. The collisions of ions and electrons with neutral atoms are considered. We derive the deformed Korteweg de–Vries(DKdV)equation for small amplitude electrostatic potential disturbances by employing the reductive perturbation technique. The Runge–Kutta method is applied to solve numerically the DKdV equation. The analytical solution of DKdV is also presented with time dependence. We discuss the profiles for velocity, amplitude, and time variations in solitons for the cases when all the electrons are spinning in the same direction and for the case when there is equal probability of electrons having spin up and spin down. We have found that the wave is unstable because of the collisions between neutral gas molecules and the charged plasmas particles in the presence of degenerate electrons.     

Relativistic Configuration Interaction Treatment of Generalized Oscillator Strength for Krypton

A fully relativistic configuration interaction method is developed to investigate the transition energies and general oscillator strengths of the lower lying states of krypton, for both optically allowed and optically forbidden transitions. The calculated results are in agreement with the recent experimental measurements. The calculated transition energies for the 5s and 5s＇ transitions are 9.970 and 10. 717eV, which agree with the experimental data of 10.033 and 10.643 eV. The calculated oscillator strengths are 0.211 and 0. 170, comparable with the experimental results 0.214（±0.012） and 0.194 （±0.012）, respectively. The momentum transfer positions （K^2 in a.u.） of the minimum and maximum GOSs in the 4s^24p^6 → 4s^24p^5 （5s ＋ 5s＇） transitions are 1.105 and 2.225, comparable with the measurements results 1.24 and 2.97 [Phys. Rev. A 67 （2003） 062708].     

Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations

Formation and dissociation mechanisms of C-C＋ base pairs in acidic and alkaline environments are investigated, employing ab initio quantum chemical calculations. Our calculations suggest that, in an acidic environment, a cytosine monomer is first protonated and then dimerized with an unprotonated cytosine monomer to form a C-C＋ base pair; in an alkaline environment, a protonated cytosine dimer is first unprotonated and then dissociated into two cytosine monomers. In addition, the force for detaching a C-C＋ base pair was found to be inversely proportional to the distance between the two cytosine monomers. These results provide a microscopic mechanism to qualitatively explain the experimentally observed reversible formation and dissociation of i-motifs.     

Na decorated B6 cluster and its hydrogen storage properties

The structures and hydrogen storage properties of sodium atoms decorated B6 clusters are investigated by the B3LYP method with a 6-311＋G （d, p） basis set. For NamB6 （m = 1-3） clusters, Na atoms are always inclined to separate far enough from each other and not cluster together on a B6 cluster surface so that each Na atom has sufficient space to bind hydrogen molecules. The hydrogen storage gravimetric density of a two Na atoms decorated B6 cluster is 17.91 wt% with an adsorption energy per H2 molecule （AAE/H2） of 0.6851 kcal.mo1^-1. The appropriate AAE/H2 and preferable gravimetric density of the two Na atoms decorated B6 cluster complex indicate that it is feasible for hydrogen storage application in ambient conditions.     

The N* physics program at Jefferson Lab

Recent measurements of nucleon resonance transition form factors with CLAS at Jefferson Lab are discussed. The new data confirm the assertion of the symmetric constituent quark model of the Roper as the first radial excitation of the nucleon. The data on high Q2 nπ＋ production better constrain the branching ratios liNK and [3Nn. For the first time, the longitudinal transition amplitude to the S11（1535） was extracted from the nπ＋ data. Also, new results on the transition amplitudes for the D13（1520） resonance are presented showing a rapid transition from helicity 3/2 dominance seen at the real photon point to helicty 1/2 dominance at higher Q2. I also discuss the status of the search for new excited nucleon states.     

AlOx prepared by atomic layer deposition for high efficiency-type crystalline silicon solar cell

The influence of atomic layer deposition parameters on the negative charge density in AlOx film is investigated by the corona-charge measurement. Results show that the charge density can reach up to -1.56×10^12 cm%-2 when the thickness of the film is 2.4 nm. The influence of charge density on cell conversion efficiency is further simulated using solar cell analyzing software （PC1D）. With AlOx passivating the rear surface of the silicon, the cell efficiency of 20.66% can be obtained.     

Quantum phase transitions in matrix product states of one-dimensional spin-1/2 chains

For the matrix product system of a one-dimensional spin-1/2 chain, we present a new model of quantum2 phase transitions and find that in the thermodynamic limit, both sides of the critical point are respectively described by phases ｜Ψa 〉=｜1··· 1 representing all particles spin up and ｜Ψb 〉=｜0··· 0 representing all particles spin down, while the phase transition point is an isolated intermediate-coupling point where√ the two phases coexist equally, which is2 described by the so-called N-qubit maximally entangled GHZ state ｜Ψpt =√2/2（｜1··· 1 ＋｜0··· 0）. At the critical point,2the physical quantities including the entanglement are not discontinuous and the matrix product system has longrange correlation and N-qubit maximal entanglement. We believe that our work is helpful for having a comprehensive understanding of quantum phase transitions in matrix product states of one-dimensional spin chains and of potential directive significance to the preparation and control of one-dimensional spin lattice models with stable coherence and N-qubit maximal entanglement.     

Pressure-induced structural transition and thermodynamic properties of RhN2 and the effect of metallic bonding on its hardness

The elastic constant, structural phase transition, and effect of metallic bonding on the hardness of RhN2 under high pressure are investigated through the first-principles calculation by means of the pseudopotential plane-wave method. Three structures are chosen to investigate for RhN2, namely, simple hexagonal P6/mmm （denoted as SH）, orthorhombic Pnnm （marcasite）, and simple tetragonal P4/mbm （denoted as ST）. Our calculations show that the SH phase is energetically more stable than the other two phases at zero pressure. On the basis of the third-order Birch Murnaghan equation of states, we find that the phase transition pressures from an SH to a marcasite structure and from a marcasite to an ST structure are 1.09 GPa and 354.57 GPa, respectively. Elastic constants, formation enthalpies, shear modulus, Young＇s modulus, and Debye temperature of RhN2 are derived. The calculated values are, generally speaking, in good agreement with the previous theoretical results. Meanwhile, it is found that the pressure has an important influence on physical properties. Moreover, the effect of metallic bonding on the hardness of RhN2 is investigated. This is a quantitative investigation on the structural properties of RhN2, and it still awaits experimental confirmation.     

Electric-dipole allowed （El） and forbidden （E2, M1 and M2） transition probabilities of 4f for N＋

By applying systematically enlarged multi-configuration Dirac-Fock wavefunction, the transitions for electricdipole allowed （E1） and forbidden （E2, M1 and M2） lines are studied among 4f pair coupling and low-lying configurations for singly ionized nitrogen. Most important effects of relativity, electron correlation, the rearrangement of electron density, Breit interaction, and quantum electrodynamic effects are included in the computation. Then, allowed （E1） and forbidden （E2, M1 and M2） transition probabilities of 4f for N＋ are obtained and compared with experimental results. Good agreement with available experimental results is found and most of the data of 4f are presented for the first time.     

Dielectric and ferroelectric properties of Sr_4CaSmTi_3Nb_7O_(30) with tetragonal tungsten bronze structure

Sr4CaSmTi3Nb7O30ceramics are synthesized and indexed as tetragonal tungsten bronze structure. The dielectric behavior and ferroelectric nature are investigated. Three dielectric anomalies are observed. The phase transition is a displacive phase transition with some diffusive characteristics, which indicates possible compositional variations within the materials on the microscopic scale. The weak distortion disappears in cooling process for differential scanning calorimetry measurement, and the large depression of Curie–Weiss temperature T0 indicates the difficulty in forming macroferroelectric domain. The ferroelectric nature in these filled tungsten bronze niobates originates from the off-center displacement of Bsite cations, but they are primarily dominated by A-site cation occupation. Both the radius and the valence of A1-site cations play an important role on ferroelectric properties of the filled tungsten bronze compounds. Existence of spontaneous polarization with a remanent polarization of 0.16 μC/cm2 a coercive field of Ec = 11.74 kV/cm confirms the room-temperature ferroelectric nature of Sr4CaSmTi3Nb7O30 ceramics.     

Atomic structure calculations for F-like tungsten

Energy levels, wavefunction compositions and lifetimes have been computed for all levels of 1s22s22p5, 1s22s2p6,1s22s22p43 s, 1s22s22p43 p, and 1s22s22p43 d configurations in highly charged F-like tungsten ion. The multiconfigurational Dirac–Fock method(MCDF) is adopted to generate the wavefunctions. We have also presented the transition wavelengths,oscillator strengths, transition probabilities, and line strengths for the electric dipole(E1) and magnetic quadrupole(M2)transition from the 1s22s22p5 ground configuration. We have performed parallel calculations with the flexible atomic code(FAC) for comparing the atomic data. The reliability of present data is assessed by comparison with other theoretical and experimental data available in the literature. Good agreement is found between our results and those obtained using different approaches confirm the quality of our results. Additionally, we have predicted some new atomic data for F-like W that were not available so far and may be important for plasma diagnostic analysis in fusion plasma.     

Thermal properties of high-k Hf1-xSixO2

Classical atomistic simulations based on the lattice dynalnics theory and the Born core-shell model are performed to systematically study the crystal structure and thermal properties of high-k Hfl-xSixO2. The coefficients of thermal expansion, specific heat, Griineisen parameters, phonon densities of states and Debye temperatures are calculated at different temperatures and for different Si-doping concentrations. With the increase of the Si-doping concentration, the lattice constant decreases. At the same time, both the coefficient of thermal expansion and the specific heat at a constant volume of Hf1-mSixO2 also decreases. The Griineisen parameter is about 0.95 at temperatures less than 100 K. Compared with Si-doped HfO2, pure HfO2 has a higher Debye temperature when the temperature is less than 25 K, while it has lower Debye temperature when the temperature is higher than 50 K. Some simulation results fit well with the experimental data. We expect that our results will be helpful for understanding the local lattice structure and thermal properties of Hf1-mSixO2.