Electric-dipole allowed (E1) 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.     

Transition probabilities and lifetimes of the low-lying levels of Fe XIV

The multi-configuration Dirac-Fock method is employed to calculate the transition energies,probabilities,and oscillator strengths for electric dipole allowed(E1) and forbidden(M1,E2,M2) lines for the 3s23p,3s3p2,3s23d,3p3,and 3s3p3d configurations of Fe XIV.The lifetimes of all 40 levels of these low-lying configurations are also derived.The valence-valence and core-valence correlation effects are accounted for in a systematic way.Breit interactions and quantum electrodynamics(QED) effects are estimated in subsequent relativistic configuration interaction(CI) calculations.The present results are in good agreement with other available theoretical and experimental values,and therefore can be used for the further astrophysical investigations.     

M1 transition energy and rate in the ground configuration of Ag-like ions with 62 ≤ Z ≤ 94

Systematic calculations and assessments are performed for the magnetic dipole(M1)transition energies and rates between the ²F^o_5/2,7/2 levels in the ground configuration 4d104f along the Ag-like isoelectronic sequence with 62≤Z≤94 based on the second-order many-body perturbation theory implemented in the Flexible Atomic Code.The electron correlations,Breit interaction and quantum electrodynamics effects are taken into account in the present calculations.The accuracy and reliability of our results are evaluated through comprehensive comparisons with available measurements and other theoretical results.For transition energies,our results are in good agreement with the recent experimental data obtained from the electron beam ion traps within 0.18%.The maximum discrepancy between our results and those obtained with the large-scale multiconfiguration Dirac–Hartee–Fock calculations by Grumer et al.[Phys.Rev.A 89062501(2014)]is less than 0.13%along the isoelectronic sequence.Furthermore,the corresponding M1 transition rates are also reported.The present results can be used as the benchmark and useful for spectra simulation and diagnostics of astrophysical and fusion plasmas.     

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].     

Deformations and B（E2） Values of Ne and Mg Nuclei around N = 20

The ground-state deformations and B（E2） values of Ne and Mg nuclei around N = 20 are studied within the framework of the macroscopic-microscopic （MM） model with isospin-dependent Nilsson potential. The calculated results are compared with those obtained from standard Nilsson parameters and with experimental ones. It is found that the calculations with new Nilsson parameters well reproduce the experimental large deformations and B（E2） values for Ne and Mg nuclei around N = 20. The N = 20 shell closure of Ne and Mg isotopes disappears in the MM model and this agrees with experimental data.     

Assignment of Photoelectron Spectra of MC2 （M= V, Cr, Fe, and Co）

Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.     

Theoretical Investigation on Excitation,Ionization and Capture in H（1s, 2s） ＋ H（1s, 2s） Collisions

Cross sections of electron-loss in H（1s）＋ H（1s） collisions and total collisional destruction of H（2s） in H（1s） 4- H（2s） collisions are calculatted by four-body classical-trajectory Monte Caylo （CTMC） method and compared with previous theoretical and experimental data over the energy range of 4-100 keV. For the former a good agreement is obtained within different four-body CTMC calculations, and for the incident energy Ep 〉 10 keV, comparison with the experimental data shows a better agreement than the results calculated by the impact parameter approx- imation. For the latter, our theory predicts the correct experimental behaviour, and the discrepancies between our results and experimental ones are less than 30%. Based on the successive comparison with experiments, the cross sections for excitation to H（2p）, single- and double-ionization and H- formation in H（2s）＋H（2s） collisions are calculated in the energy range of 4-100 keV for the first time, and compared with those in H（1s）＋H（1s） and H（1s）＋U（2s） collisions.     

M_(αβ) X-ray production cross sections of Pb and B iby 9–40 keV electron impact

The experimental data of Mαβ X-ray production cross sections for Pb and Bi by 9–40 keV electron impact have been given. Thin films with thick carbon substrates are used in the experiment. The effects of target structure on the Mαβ X-ray production cross sections are corrected by using the Monte Carlo method. The corrected experimental data are compared with calculated cross sections in terms of the distorted-wave Born approximation(DWBA) theory. The measured Mαβ X-ray production cross sections for Pb and Bi are lower than the DWBA calculations. The atomic relaxation parameters used in comparing the DWBA values with experimental results affect the degree of difference.     

An Empirical Formula Approach to Total Cross Sections for Electron Scattering on Polyatomic Molecules

Considering the real experimental process of e-molecule scattering a new empirical formula has been developed to calculate the total cross sections （TOSs） for electron scattering on polyatomic molecules （CH4, C2H2, CH3OH and CH3F）. The present results are compared with other available theoretical results and experimental data. The new formula incorporates an energy factor f（E） to represent the elastic and inelastic changing process during experiments. It depends on no adjustable parameters and has also extended the validity of the empirical approaches to lower energy range further.     

Polarization effect in （e, 2e） reaction process for Ar （3s） in coplanar asymmetric geometry

The （e, 2e） triple differential cross sections （TDCSs） of Ar （3s） are calculated by using distorted-wave Born approx- imation under coplanar asymmetric geometry. The incident electron energy is 113.5 eV, and the scattering electron angle 01 is -15~. The ejected electron energy is set at 10 eV, 7.5 eV, 5 eV, and 2 eV, respectively. The polarization effects have been discussed and the polarization potential Vpol changing from a second-order to a fourth-order term has been analyzed. Our calculated TDCSs have been compared with reported experimental and theoretical results, and the calculated TDCSs of polarization potential up to the fourth order could give a good fit with experimental results in the binary region, but fail to predict the correct recoil-to-binary ratio in most cases.     

Mαβ X-ray production cross sections of Pb and Bi by 9-40 keV electron impactMαβ X-ray production cross sections of Pb and Bi by 9-40 keV electron impact

The experimental data of Ma/3 X-ray production cross sections for Pb and Bi by 9-40 keV electron impact have been given. Thin films with thick carbon substrates are used in the experiment. The effects of target structure on the Ma/3 X-ray production cross sections are corrected by using the Monte Carlo method. The corrected experimental data are compared with calculated cross sections in terms of the distorted-wave Born approximation （DWBA） theory. The measured Ma/3 X-ray production cross sections for Pb and Bi are lower than the DWBA calculations. The atomic relaxation parameters used in comparing the DWBA values with experimental results affect the degree of difference.     

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.     

Density functional investigations for geometric and electronic properties of In4M and In12M （M = C,Si, In） clusters

First-principle calculations are performed to study geometric and electronic properties of both neutral and anionic In4M and In12M （M = C, Si, In） clusters. In4C and In4Si are found to be tetrahedral molecules. The icosahedral structure is found to be unfavourable for In12M. The most stable structure for In12C is a distorted buckled biplanar structure while for In12Si it is of an In-cage with the Si located in the centre. Charge effect on the structure of In12M is discussed. In4C has a significantly large binding energy and an energy gap between the highest-occupied molecularorbital level and the lowest unoccupied molecular-orbital level, a low electron affinity, and a high ionization potential, which are the characters of a magic cluster, enriching the family of doped-group-IIIA metal clusters for cluster-assembled materials.     

Resonance Energies,Absorption Oscillator Strengths and Ionization Potentials for the Element Hassium （Z = 108）

On the basis of successfully predicting low-lying energy levels for the element fermium （Z = 100）, we calculate the resonance energies, absorption oscillator strengths and the first ionization potential of the element hassium （Z = 108） by taking important relativistic and improved electron correlation effects into account using the multiconfiguration Dirac Fock method. These calculations are carried out with the aim of assisting experimental investigations of hassium.     

Effect of Electron Correlation and Breit Interaction on Energies,Oscillator Strengths,and Transition Rates for Low-Lying States of Helium

The transition energies, E1 transitional oscillator strengths of the spin-allowed as well as the spin-forbidden and the corresponding transition rates, and complete M1, E2, M2 forbidden transition rates for 1s~2, 1s2s, and 1s2p states of He I, are investigated using the multi-configuration Dirac–Hartree–Fock method. In the subsequent relativistic configuration interaction computations, the Breit interaction and the QED effect are considered as perturbation, separately. Our transition energies, oscillator strengths, and transition rates are in good agreement with the experimental and other theoretical results. As a result, the QED effect is not important for helium atoms, however, the effect of the Breit interaction plays a significant role in the transition energies, the oscillator strengths and transition rates.     

β~--Decay Half-Lives for Waiting Point Nuclei Around N=126

We have systematically analyzed the experimental β--decay half-lives of waiting point heavy nuclei around neutron number N = 126. A new set of parameters for the exponential formula of β~--decay half-lives is proposed. The forbidden transition effects are included in the new set of parameters self-consistently. Theoretical β~--decay half-lives of nuclei around N = 126 are compared with recent theoretical results and experimental data. It is found that the new theoretical results are in better agreement with experimental data. The unknown β~--decay half-lives of some nuclei in this region are predicted for studies on nuclear structure far from stability and the nucleosynthesis in stars.     

Total Cross Sections for Electron Scattering from the Isoelectronic （Z = 14） Molecules （C2H2, CO, HCN and N2） at 100－5000eV

A complex optical model potential correlated by the conception of bonded atom, which considers the overlapping effect of electron clouds between the two atoms in a molecule, is firstly employed to calculate the total cross sections for electron scattering from the isoelectronic (Z = 14) molecules (C2H2, CO, HCN, and N2) at 100-5000 eV using the additivity rule at the Hartree-Fock level. The difference between the bonded atom and the free one is that the overlapping effect of electron clouds of bonded atoms in molecules is considered. The quantitative molecular total cross section results are compared with the experimental data and with the other calculations wherever available and good agreement is obtained above 100 eV. It is shown that the additivity rule along with the complex optical model potential considering the overlapping effect of electron clouds can give the results better than that uncorrelated by it. The correlating calculations are much closer to the experiments than the spherical-complex-optical-potential results in the lower energy region [Phys. Rev. A 45 (1992) 202]. Therefore,considering the overlapping effect of electron clouds in the complex optical potential could be helpful for the better accuracy of the total cross section calculations of electron scattering from molecules.     

Relativistic multichannel treatment of autoionization Rydberg series of 4s^2nf（n=4- 23）J^π -（7/2）° for scandium

Based on relativistic multichannel theory, this paper calculates the energy levels of autoionization Rydberg series 4s^2nf（n=4- 23）J^π -（7/2）° of scandium at different levels of approximation within the framework of multichannel quantum defect theory. The present results show that the dipole polarizations play an important role. Considering the dynamical dipole polarization effects, this paper finds that the difference between calculated and experimental quantum defects for the 4s^2nf（n=4- 23）J^π -（7/2）° series is generally about 0.01- 0.03. Furthermore, the reason that 4s^216f is obscured in experimental spectra is suggested to be the interaction with the neighbouring resonance state converged to 3d^2（^1G4） of Sc^＋.     

Effects of Flow Rate Variation on SiCln （n 〈 3） Densities in SICl4 Plasmas

Radicals produced by the plasma enhanced chemistry vapour deposition technique in SiCl4 plasma are identified by mass spectrometry using our newly proposed straight-line fit method. Since flow rate is one of the most important parameters in depositing thin films, we present the effects of SiCl4 flow rate variation on SiCln （n 〈 3） densities. The experimental results demonstrate that Si and SiCln （n = 1, 2） densities decrease with increasing SiCl4 flow rate. After reaching the minimum values at a flow rate of 17 and 13sccm, respectively, Si and SiCln （n = 1, 2） densities slightly increase with further increase of flow rate to 20.5sccm. These results could be interpreted to which the depletion fraction of SiCl4 decreases and the residence time of SiCl4 molecule becomes shorter, with the increasing SICl4 flow rate. In order to obtain high-quality poly-Si films with high growth rate, it is better to use smaller flow rate of SICl4 source gas for depositing films.     

Energy Spectrum,g Factors,Strain-Induced Level-Splittings and R-Line Thermal Shift of MgO：V^2＋＋

Traditional ligand-field theory has to be improved by taking into account both pure electronic contribution and electron-phonon interaction one （including lattice-vibrational relaxation energy）. By means of improved ligand-field theory, the R line, t^322T1 and t^322T2 lines, t^22（^3T1）e^4T2, t^22（^3T1）e^4T1 and t2e^2（^4A2）4T1 bands, g factors of t^32 ^4A2 and t32E, four strain-induced level-splittings and R-line thermal shift of MgO：V^2＋ have been calculated. The results are in very good agreement with the experimental data. It is found that for MgO：V^2＋, the contributions due to electronphonon interaction （EPI） come from the first-order term; the contributions from the second-order and higher terms are insignificant. In thermal shift of R line of MgO：V^2＋, the temperature-dependent contribution due to EPI is dominant. The results obtained in this work may be used in theoretical calculations of other effects of EPI.