R-matrix calculation for photoionization

We have employed the R matrix method to calculate differential cross sections for photoionization of helium leaving helium ion in an excited state for incident photon energy between the N=2 and N=3 thresholds (69～73 eV) of He + ion. Differential cross sections for photoionization in the N=2 level at emission angle 0° are provide. Our results are in good agreement with available experimental data and theoretical calculations.     

Theoretical calculation of of B-like ions： photoionization cross sections N^2＋, O^3＋ and F^4＋

There can be found some notable discrepancies with regard to the resonance structures when R-matrix calculations from the Opacity Project and other sources are compared with recent absolute experimental measurements of Bizau et al [Astron.Astrophts.439 387(2005)] for B-like ions N2+,O3+ and F4+.We performed close-coupling calculations based on the R-matrix formalism for the photoionizations of ions mentioned above both for the ground states and first excited states in the near threshold regions.The present results are compared with experimental ones given by Bizau et al and earlier theoretical ones.Excellent agreement is obtained between our theoretical results and the experimental photoionization cross sections.The present calculations show a significant improvement over the previous theoretical results.     

Photoionization of Ge^13＋ in the Inner-Shell 2p Excitation Energy Region

The photoionization cross sections of the levels belonging to the ground configuration [Ne]3s^2 3p^6 3d of Ge^13＋ are investigated using the fully relativistic R-matrix method in the 2p - 3d excitation region. The photoionization cross section is dominated by 2p - 3d resonances. The detailed resonance structures are described and analysed with the resonance positions, widths and oscillator strengths to be determined. Good agreement is obtained between the length and velocity forms of the resonance oscillator strengths. The relative difference is less than 8%.     

Importance of Relativistic Effects for Intermediate-Z Elements： Photoionization Process of Excited Na

Using a modified R-matrix code, the fine-structure-resolved partial photoionization cross sections of excited Na （Z = 11） are calculated within the Breit-Pauli approximation. Our calculated energy levels of Na＋ and Na are in good agreement with the experimental values within 1% and the branching ratios of the J-resolved partial cross sections are consistent with the recent measurements within the experimental uncertainties. The agreements are impossible to be obtained without adequately taking into account the relativistic effects and the electron correlations together. Therefore, even for the intermediate-Z elements （e.g. Na with Z = 11）, the relativistic effects （mainly the spin-orbit interactions） should not be neglected.     

Relativistic R-matrix calculations for L-shell photoionization cross sections of C Ⅱ

The photoionization cross section of the ground state 2s~22 p ~2P_(1/2)~o and the first excited state 2 s~22 p ~2P_(3/2)~o of CⅡ ions are systematically calculated using the fully relativistic R-matrix code DARC. The detailed resonances are presented and identified for the photon energy ranging from threshold(24.38 eV) up to 41.5 eV where the L-shell(2 p, 2 s) photoionization process is dominant. In the calculations, the relativistic effect and electronic correlation effect are well considered. It is found that the relativistic effect is very important for the light atomic system CⅡ, which accounts for experimentally observed fine structure resonance peaks. A careful comparison is made between the present results and the experimental values, and also other theoretical data available in the literature, showing that good agreement is obtained for the resonance peaks.     

Electron Impact Excitation of Xenon from the Ground State and the Metastable State to the 5p57p Levels

Electron impact excitation cross sections from the ground state and the lowest metastable state 5p56s J=2 to the excited states of the 5p57p configuration of xenon are calculated systematically using the fully relativistic distorted wave method. Special attention is paid to the configuration interaction effects in the wave-function expansion of target states. The results are in good agreement with the recent experimental data by Jung et al. [Phys. Rev. A 80 （2009） 062708] over the measured energy range. These accurate theoretical results can be used in the modeling and diagnosis of plasmas containing xenon.     

Theoretical Analysis of Generalized Oscillator Strengths for Helium by R-Matrix Method

The high-energy electronic-impact excitation cross section is directly proportional to the generalized oscillators trength (GOS) of the target atom. The generalized oscillator strengths of helium atom from the ground state to the excited states (2^1S, 2^1P and 3^1D) are calculated using the updated R-matrix codes within the first Born approximation. Our calculation results are in good agreement with the previous theoretical and experimental results at high incident energies. In order to treat the bound-bound and bound-continuum transitions in a unified manner, the GOS density is defined based on the quantum defect theory. We calculate the GOS densities of ^1S, ^1p and ^1D charmels, namely the complete high-energy collision cross sections of electronic-impact excitations into all the n^1S, n^1P and n^1D excited states. In addition to high-energy excitation cross sections, a scheme to calculate the excitation cross sections for entire incident energy range is discussed.     

K-shell photoionization of boron-like carbon ions： analysis of ls-2p resonances

Close-coupling calculations based on an R-matrix formalism are performed for the 1s--2p resonance photoionizations from the low-lying states of boron-like carbon ions. The resonance energies, widths and oscillator strengths of 1s-2p core excitations are determined by analysing the calculated photoionization cross sections. Our calculations are in reasonable agreement with the experimental and theoretical results presented by other authors. The present numerical values may help to analyse the astrophysical and laboratory plasmas.     

ASYMMETRY PARAMETERS AND DIFFERENTIAL CROSSSECTIONS FOR PHOTOIONIZATION-EXCITATION OF HELIUM

Asymmetry parameterβ2 for photoionization of helium leaving the He+ ion in the n = 2 level and differential cross sections(DCSs) in the n = 2, 3, 4 levels with photon emission angle θ=90°are provided at photon energies 69－76.8 eV employing the R-matrix method with a 20-term target representation, in which five polarization orbitals 6l are included. The asymmetry parameter β2 and the DCS, in the n=2 level in the region of 69－73eV, are in good agreement with available experimental and theoretical results. Above the n = 3 threshold, we present new theoretical results along with measurements. No theoretical and experimental results can be used to compare with the present calculations of the DCSs for photoionization into the He+ ion in the n = 3, 4 levels.     

Relativistic R-matrix studies of photoionization processes of Ar^5＋

The 3s–np photoionization processes of the ground state 2P1/2 and the metastable state 2P3/2 of Ar5＋ are investigated using our recently developed relativistic R-matrix code, where the interactions between the bound states and the continuum states are included. Both resonance positions and the oscillator strengths are in much better agreement with the absolute experimental measurements by Wang et al.[Wang J C, Lu M, Esteves D, Habibi M, Alna’washi G and Phaneuf R A 2007 Phys. Rev. A 75 062712] with a resolution of 80 meV than their theoretical results. The contributions of the two experimental unresolved transitions are distinguished in our calculations, which show that the transitions from the ground state also make significant contributions to some resonances. Our theoretical results are also in good agreement with the measurements for the first resonance with a higher resolution of 20 meV.     

Interference effects on the photoionization cross sections between two neighbouring atoms: nitrogen as an example

Interference effects on the photoionization cross sections between two neighbouring atoms are considered based on the coherent scattering of the ionized electrons by the two nuclei when their separation is less than or comparable to the de Broglie wave length of the ionized electrons. As an example, the single atomic nitrogen ionization cross section and the total cross sections of two nitrogen atoms with coherently added photoionization amplitudes are calculated from the threshold to about 60~\AA (1~\AA=0.1~nm) of the photon energy. The photoionization cross sections of atomic nitrogen are obtained by using the close-coupling R-matrix method. In the calculation 19 states are included. The ionization energy of the atomic nitrogen and the photoionization cross sections agree well with the experimental results. Based on the R-matrix results of atomic nitrogen, the interference effects between two neighbouring nitrogen atoms are obtained. It is shown that the interference effects are considerable when electrons are ionized just above the threshold, even for the separations between the two atoms are larger than two times of the bond length of N₂ molecules. Therefore, in hot and dense samples, effects caused by the coherent interference between the neighbours are expected to be observable for the total photoionization cross sections.     

ASYMMETRY PARAMETERS AND DIFFERENTIAL CROSS SECTIONS FOR PHOTOIONIZATION-EXCITATION OF HELIUM

Asymmetry parameter β₂ for photoionization of helium leaving the He⁺ ion in the n=2 level and differential cross sections(DCSs) in the n=2,3,4 levels with photon emission angle θ=90⁰ are provided at photon energies 69-76.8 eV employing the R-matrix method with a 20-term target representation, in which five polarization orbitals \bar{6}l are included. The asymmetry parameter β₂ and the DCS, in the n=2 level in the region of 69-73 eV, are in good agreement with available experimental and theoretical results. Above the n=3 threshold, we present new theoretical results along with measurements. No theoretical and experimental results can be used to compare with the present calculations of the DCSs for photoionization into the He⁺ ion in the n=3,4 levels.     

Relativistic RRR-matrix studies of photoionization processes of Ar~(5+)

The 3s–np photoionization processes of the ground state 2P1/2 and the metastable state 2P3/2 of Ar5+ are investigated using our recently developed relativistic R-matrix code, where the interactions between the bound states and the continuum states are included. Both resonance positions and the oscillator strengths are in much better agreement with the absolute experimental measurements by Wang et al. [Wang J C, Lu M, Esteves D, Habibi M, Alna'washi G and Phaneuf R A 2007 Phys. Rev. A 75 062712] with a resolution of 80 meV than their theoretical results. The contributions of the two experimental unresolved transitions are distinguished in our calculations, which show that the transitions from the ground state also make significant contributions to some resonances. Our theoretical results are also in good agreement with the measurements for the first resonance with a higher resolution of 20 meV.     

Multi-Configuration Distorted-Wave Approximation in Electron-Impact Ionization of Ar^2＋

A quasi-relativistic distorted-wave approximation is developed to investigate the direct electron-impact ionization processes, in which the configuration interactions are considered in the initial and final states of target. As an example, the direct detailed-level electron-impact ionization cross sections for the ground and low excited states of Ar^6＋ （3s^2, 3p^2, 3s3d） are calculated in the energy range from 1.02 to 15Ith （ Ith the ionization threshold）. Comparison with the available data demonstrates that our results are reasonable. The effects of configuration interactions are discussed, and the validity of transformation principles by statistical weights between configuration-averaged and detailed-level electron-impact ionization cross sections is analysed.     

Differential and Integral Cross Sections for Electron Impact Excitation of Lithium

The differential and integral cross sections for electron impact excitation of lithium from the ground state 1s22s to excited states 1s22p, 1s23l （l=s, p, d） and 1s24l （l=s, p, d, f）at incident energies ranging from 5 eV to 25 eV are calculated by using a full relativistic distorted wave method. The target state wavefunctions are calculated by using the Grasp92 code. The continuum orbitals are computed in the distorted-wave approximation, in which the direct and exchange potentials among all the electrons are included. A part of the cross sections are compared with the available experimental data and with the previous theoretical values. It is found that, for the integral cross sections, the present calculations are in good agreement with the time-independent distorted wave method calculation, for differential cross sections, our results agree with the experimental data very well.     

Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

The potential energy curves(PECs) of 14 Λ–S states for magnesium chloride(Mg Cl) have been calculated by using multi-reference configuration interaction method with Davidson correction(MRCI + Q). The core-valence correlation(CV), scalar relativistic effect, and spin–orbit coupling(SOC) effect are considered in the electronic structure computations.The spectroscopic constants of X~2Σ~+ and A ~2Π states have been obtained, which are in good agreement with the existing theoretical and experimental results. Furthermore, other higher electronic states are also characterized. The permanent dipole moments(PDMs) of Λ–S states and the spinorbit(SO) matrix elements between Λ–S states are also computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the avoided crossing between the states with the same symmetry. The SOC effect is taken into account with Breit–Pauli operator, which makes the 14Λ–S states split into 30 ? states, and leads to a double-well potential of the ? =(3)1/2 state. The energy splitting for the A2Π is calculated to be 53.61 cm~(-1) and in good agreement with the experimental result 54.47 cm~(-1). The transition dipole moments(TDMs), Franck–Condon factors(FCFs), and the corresponding radiative lifetimes of the selected transitions from excited ? states to the ground state X~2Σ + 1/2 have been reported. The computed radiative lifetimes τν of low-lying excites ? states are all on the order of 10 ns. Finally, the feasibility of laser cooling of Mg Cl molecule has been analyzed.     

Coupled—Channel Investigation of the Collision of Protons and Antiprotons with hydrogen—Like Atoms in the 2s States

The influence of the electric charge of both the projectile and the target nucleus on the cross section of the inelastic collision of protons and antiprotons with atoms is investigated at energies ranging from 1 to 2500Kev,The impact parameter method is used to analyse the cross sections of the excitation of the n=3 states of H atom and He^ ,Li^2 ions being initially in the excited 2s states.The calculated cross sections for hydrogen atome are compared with the other theoretical results based on coupled-channels methods.     

Calculations of Photo-Ionization Cross Sections for Lithium Atoms

Photo-ionization cross sections for the ground and the ≤5 excited states of lithium atoms are calculated in the photoelectron energy ranging from threshold to 0.5 Rydberg. The wavefunctions for both the bound and continuum states are obtained by solving the SchrSdinger equation numerically in a symplectic scheme. Our results are in excellent agreement with the recent experimental measurements and in harmony with other theoretical calculations.     

Theoretical calculation of energy levels and radiative lifetimes of T1 I

Considering the perturbation,the results of theoretical calculation of five Rydberg series energy levels 6s~2ns~2S_(1/2)(n=7-20),6s~2nd~2D_(3/2)(n=6-20),6~s2nd~2D_(5/2)(n=6-20),6s~2np~2p_(1/2)~0(n=7-20),and 6s~2np~2p_(3/2)~0(n=7-20)for T11 are presented using the weakest bound electron potential model(WBEPM) theory.Furthermore,the radiative lifetimes of this five series are also calculated.The calculated values of energy levels and lifetimes are in good agreement with the experimental results.     

STUDY OF Mg 3sns AND Sr 5sns RYDBERG STATES

Energy levels of the Mg 3sns and Sr 5sns Rydberg states have been studied using multichannel quantum defect theory. The wavefunctions derived from the energy levels are utilized to calculate natural radiative lifetimes of the Rydberg states with n≤15. The present work is compared with the previous experiments and theoretical results, the agreement is satisfactory.