Collision strengths for transitions in Ni XIX

In this paper we present calculations of electron impact excitation collision strengths for transitions among the 89 fine-structure levels of the 2s²2p⁶, 2s²2p⁵3ℓ, 2s2p⁶3ℓ, 2s²2p⁵4ℓ, and 2s2p⁶4ℓ configurations of Ni XIX, for which flexible atomic code (FAC) has been adopted. Comparisons are made with the earlier available results in the literature, and the anomalies observed have been discussed.      

Photoionization of Al IV (neon-type) from its ground 2s 22p 6 1 S e and excited 2s 22p 53p 3,1 P 0 3 S e states using the R-matrix method

The R-matrix method is used to calculate the total photoionization cross-sections from the ground 2s ²2p ^{6 1} S ^e and the first three excited 2s ²2p ⁵3p ^3,1 S ^e states of Al IV, for photon energies ranging from the first ionization threshold to just above the second threshold of the residual ion Al V. The two lowest LS terms of Al V − 2s ²2p ^{5 2} P ⁰, 2s2p ^{6 2} S ^e, 2s2p ^{6 2} S ^e, represented by sophisticated configuration interaction wavefunctions, are included in the R-matrix calculation. The resulting cross-sections are affected by Rydberg series of resonances converging to the 2s2p ^{6 2} S ^e excited threshold.     

“Electron collisional excitation of argon-like Ni XI using the Breit-Pauli R-matrix method”

In a recent paper, Verma et al. [Eur. Phys. J. D 42, 235 (2007)] have reported results for energy levels, radiative rates, collision strengths, and effective collision strengths for transitions among the lowest 17 levels of the (1s²2s²2p⁶)3s²3p⁶, 3s²3p⁵3d and 3s3p⁶3d configurations of Ni xi. They adopted the civ3 and R-matrix codes for the generation of wavefunctions and the scattering process, respectively. In this paper, through two independent calculations performed with the fully relativistic darc (along with grasp) and fac codes, we demonstrate that their results are unreliable. New data are presented and their accuracy is assessed.     

Photoionization of the ground1 S e and twenty lowest excited states of the Ne-like Fe16+

TheR-matrix method is used to calculate cross-sections for the photoionization of Ne-like Fe¹⁶⁺ from ground 2s ²2p ⁶¹ S ^e and excited states belonging to 2s2p ⁶ 3l and 2s ²2p ⁵ 3l configurations. Configuration interaction wavefunctions are used to represent two target states of Fe¹⁷⁺ ion retained in theR-matrix expansion. The cross-sections are obtained as a function of kinetic energy (ε _k) of the ejected electron from 10 to 24 Ry. For low kinetic energy the cross-sections show series of Rydberg states which converge onto² S ^e threshold Fe¹⁷⁺. The calculations are carried out in the LS coupling.     

Fine-structure energy levels, oscillator strengths and lifetimes in Co XV

Excitation energies from ground state for 97 fine-structure levels as well as oscillator strengths and radiative decay rates for all electric-dipole-allowed and intercombination transitions among the fine-structure levels of the terms belonging to the (1s ²2s ²2p ⁶)3s ²3p, 3s ³ p ², 3s ²3d, 3p ³, 3s3p3d, 3p ²3d, 3s3d ², 3s ²4s, 3s ²4p, 3s ²4d, 3s ²4f, and 3s3p4s configurations of Co XV are calculated, using extensive configuration-interaction (CI) wave functions, obtained with the CIV3 computer code of Hibbert. The important relativistic effects in intermediate coupling are included through the Breit-Pauli approximation via spin-orbit, spin-other-orbit, spin-spin, Darwin and mass correction terms. Small adjustments to the diagonal elements of the Hamiltonian matrices have been made. Our calculated excitation energies, including their ordering, are in excellent agreement with the experimental results and the experimentally compiled energy values of the National Institute for Standards and Technology (NIST) wherever available. The mixing among several fine-structure levels is found to be very strong, with most of the strongly mixed levels belonging to the (1s ²2s ²2p ⁶)3p ²3d and 3s3d ² configurations. The strong mixing among several fine-structure levels makes it very difficult to identify them uniquely. Perhaps, that may be the reason for the lack of both experimental and theoretical results for these levels. We believe that our extensive calculated values can guide experimentalists in identifying the fine-structure levels in their future work. From our radiative decay rates we have also calculated radiative lifetimes of some fine-structure levels. In this calculation we also predict new data for several fine-structure levels where no other theoretical and/or experimental results are available.     

Energy levels, oscillator strengths and lifetimes in Ar V

We have calculated the excitation energies, oscillator strengths and transition probabilities for electric-dipole-allowed and intercombination transitions among the 46 LS levels belonging to the configurations 3s ²3p ², 3s3p ³, 3s ²3p3d, 3p ⁴, 3s ²3p4s, 3s ²3p4p, 3s3p ²(² S)4s, 3s3p ²(² P)4s, 3s3p ²(⁴ P)4s, 3s3p ²(² D)4s, 3s ²3p4d and 3s ²3p4f of Si-like Argon. These states are represented by extensive Configuration-Interaction (CI) wavefunctions obtained using the CIV3 computer code of Hibbert. From our transition probabilities we have also calculated the radiative lifetimes of singlet and triplet states of Ar V. Our results are compared with other available theoretical calculations and experimental data. To assess the importance of relativistic effects on our calculated values, we have also carried out calculations in the intermediate-coupling scheme using the Breit-Pauli Hamiltonian. Small adjustments to the diagonal elements of the Hamiltonian matrices have been made so that the energy splittings are as close as possible to the experimentally compiled energy values of the National Institute for standards and Technology (NIST). The energy splitting of 85 fine-structure levels, the oscillator strengths and transition probabilities for electric-dipole-allowed and intercombination transitions and the lifetimes of some fine-structure levels are presented and compared with available experimental and other theoretical values. In this calculation, we also predict new data for several fine-structure levels where no other theoretical and experimental results are available.     

F3+和Ne4+离子的光电离截面的理论计算

利用R矩阵方法计算了F³⁺和Ne⁴⁺离子的基态2s²2p²(³P)和激发态2s²2p² (¹D,¹S),2s2p³ (⁵S^o)的分波光电离截面、总光电离截面,分析辨认出了这些离子在自光电离过 关键词： 3+离子和Ne⁴⁺离子')" href="#">F³⁺离子和Ne⁴⁺离子 光电离 自电离共振 R矩阵')" href="#">R矩阵     

Wn(n=3—27)原子团簇结构的第一性原理计算

使用密度泛函理论下的第一性原理方法,对W_n原子团簇(n=3—27)的结构特性进行了理论计算. 得到了W_n团簇(n=3—7)的最低能量结构和(n=8—27)的局域能量极小的典型结构. 使用凝胶模型,提出的电子组态1s²1p⁶1d¹⁰2s²1f¹⁴2p⁶3s ^{关键词： W团簇 结构性质 稳定性 从头计算}     

Electron impact excitation rate coefficients of N II ion

This paper calculates the electron impact excitation rate coefficients from the ground term 2s²2p^{2 3}P 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.     

Energies and Landé factors for some excited levels in Lu I (<Emphasis Type="Italic">Z</Emphasis> = 71)

We have calculated relativistic energies and Landé factors for 5d6s ², 5d ²6s, 6s6p ², 6s ²7s, 5d ³, 5d6s7s, 6s ²6p, 5d6s6p, 5d ²6p and 6s ²7p excited levels outside the core [Xe]4f ¹⁴ in neutral lutetium (Lu I, Z = 71). These calculations are based on the multiconfiguration Hartree-Fock (MCHF) method, within the framework of the Breit-Pauli relativistic corrections. Moreover, the results obtained have been compared with other works.     

Gentile statistics and restricted partitions

In a recent paper (Tranet al, Ann. Phys.311, 204 (2004)), some asymptotic number theoretical results on the partitioning of an integer were derived exploiting its connection to the quantum density of states of a many-particle system. We generalise these results to obtain an asymptotic formula for therestricted or coloured partitionsp _k ^s (n), which is the number of partitions of an integern into the summand of sth powers of integers such that each power of a given integer may occur utmostk times. While the method is not rigorous, it reproduces the well-known asymptotic results fors = 1 apart from yielding more general results for arbitrary values ofs.     

Photoionization of excited states of neon-like Mg III

The close coupling R-matrix method is used to calculate cross-sections for photoionization of Mg III from its first three excited states. Configuration interaction wave functions are used to represent two target states of Mg III retained in the R-matrix expansion. The positions and effective quantum numbers for the Rydberg series converging to the excited state 2s ²2p ^{6 2} S ^e of the residual ion, are predicted.     

类镍等电子系列离子M1,M2,E2禁戒跃迁特性的理论研究

利用基于全相对论框架下的多组态Dirac-Fock理论方法发展起来的程序包GRASP92和新发展的处理辐射跃迁过程的程序REOS99，计算了类镍等电子系列离子(Z=45—95)的基组态3s²3p⁶3d¹⁰¹S₀以及低激发组态3s²3p⁶3d⁹4l,3s²3p⁵3d¹⁰4l和3s3p⁶3d¹⁰4l(l=s,p,d,f)的能级及其向基态的M1,M2,E2禁戒跃迁概率.通过分析高离化类镍离子在特定的原子序数范围内由于存在能级交叉而产生的强组态相互作用，解释了高离化类镍离子禁戒跃迁概率的反常变化现象，探讨了禁戒跃迁概率受强组态相互作用影响而变化的一般规律.     

Theoretical study on 2s2p6np Rydberg states of Cu19+ ion

We report on the calculations of transition wavelengths and weighted oscillator strengths for 2s²2p⁶-2s2p⁶ⁿp (4 ≤ n ≤ 20) electric dipole (E1) transitions of Cu¹⁹⁺ ion. The flexible atomic code (FAC) has been adopted for the calculations. Comparisons are made with the experimental data available, showing that the present results for 4 ≤ n ≤ 6 are more accurate than the previous calculated values. Furthermore, combining the quantum defect theory (QDT) with the transition energies of 2s²2p⁶-2s2p⁶np, the quantum defects for 2s2p⁶np Rydberg series of Cu¹⁹⁺ ion are determined. In addition, the energies of any highly excited states (n > 20) for this series can be reliably predicted using the QDT and the given quantum defects. The ionization energies for Cu¹⁹⁺ and Cu²⁰⁺ ions are also calculated and they excellently accord with previous experimental and calculated values.     

Level lifetimes in 3p and 3d configurations of Fe XII

Transitions between the five fine-structure levels in the 3s ²3p ³ ground configuration of Fe XII (P-like) are of interest in astrophysics and terrestrial plasma diagnostics. The decay rates give rise to level lifetimes in the millisecond range, which have been measured recently at a heavy-ion storage ring. While most of the 3s ²3p ²3d levels are short-lived, two of these levels have no E1 decay channels and may also have millisecond lifetimes. We present HFR and MCDF calculations of the E1, M1, E2 and M2 transition rates between the 3s ²3p ³, 3s3p⁴ and 3s ²3p ²3d levels and compare the lifetime results to most recent experimental data as well as to other predictions. Received 2 October 2001 / Received in final form 22 January 2002 Published online 28 June 2002     

The shapes of Auger decay lines in photoelectron satellite spectra

The theory of the shapes of Auger decay lines of satellite two-hole-one particle states accompanying photoionization based on the Green's function method is developed. The lineshapes of Auger decay of satellite states [2 s 2 p ]( ^1,3 P )3 s ( ² P ), [2 s 2 p ]( ¹ P )4 s ( ² P ) and [3 s 3 p ]( ³ P )4 s ( ² P ) in valence p-photoelectron spectra of Ne and Ar atoms are calculated (hole states are indicated by square brackets throughout). It is shown that in some cases the Auger lineshapes reproduce the shape of the photoelectron satellite line, but in other cases Auger line may be narrower then the photoelectron line and may have opposite direction of asymmetry. The theoretical results are in agreement with experimental low-energy Auger spectra. Received: 25 May 1998 / Accepted: 2 October 1998     

类氮KⅩⅢ,CaⅪⅤ,ScⅩⅤ和TiⅩⅥ精细结构能级和跃迁波长的相对论多组态Dirac-Fock计算

本文用相对论多组态Dirac-Fock广义平均模型(MCDF-EAL)计算了可能成为激光工作物质的类氮KXIII,CaXIV,ScXV和TiXVI的2s²p³,2s²p⁴,2p⁵,2s²p²3s,2s²p²3p组态的各44条精细结构和24条3s—3p组态跃迁波长,其中关于KXIII,CaXIV,ScXV的3s,3p组态的计算值是本文预言的。     

Slope parameter and scaling of differential cross-section of Λ-p scattering

The claim of Mohapatra and Maharana thattb(s) is a better scaling variable thant(lns)² is put to test in the case of Λ-p scattering, after parametrizingb(s) asC ₁ +C ₂(lns)α. It was observed that in this case the data also prefer anα value which is close to those obtained by Mohapatra and Maharana for other scattering processes.     

Theoretical study of the electronic states and transition dipole moments of the LiK molecule

The adiabatic potential energy, the spectroscopic constants and the transition dipole moments of the lowest electronic states of the LiK⁺ molecule, dissociating into Li(2s, 2p, 3s, 3p, 3d, 4s, and 4p) + K⁺ and Li⁺ + K(4s, 4p, 5s, 3d, 5p, 4d, and 6s), have been investigated. We have used an ab initio approach involving a non-empirical pseudopotential for the Li (1s²) and K (1s²2s²2p⁶3s²3p⁶) cores and core valence correlation correction. A very good agreement has been obtained for the ground state for the spectroscopic constants with the available theoretical works. The transition dipole moment from X²Σ, 2²Σ, 3²Σ, and 4²Σ states to higher excited states have been determined. Numerous avoided crossing between electronic states of ²Σ and ²Π symmetries, have been localised and analysed. Their existences are related to the charge transfer process between the two ionic systems Li⁺K and LiK⁺.     

The effects of the lithium intercalation on the X-ray photoelectron spectra of NiPS3

Summary A detailed XPS study of the lithium-intercalated NiPS₃ specimens was performed at the 2p, 3p, 3s core levels of the nickel atoms and at the 2p core levels of the sulphur and phosphorous atoms for various lithium contents. Comparison of the Ni 2p, 3p and 3s XPS spectra corresponding to NiPS₃ and Li _x NiPS₃ systems shows some evident trends. In particular, a shift of the Ni main line towards lower binding energies, a decrease in the intensity of the Ni 3p, 2p satellite structures and a change in the full width at half maximum of the Ni 3s band with lithium content are observed. All these findings suggest a change in the 3d electron configuration for high lithium concentrations. As regards the cluster (P₂S₆)⁴⁻, with the addition of lithium, a P 2p main line shift towards higher binding energies is noted, while the S 2p peak shifts towards lower binding energies. These results are discussed in comparison with previous physical measurements concerning the nickel reduction process and the related electronic modifications. The authors of this paper have agreed to not receive the proofs for correction.