Inner-shell excited quartet states in Li-like O<Superscript>5+</Superscript> and Ne<Superscript>7+</Superscript> ions

First laser spectroscopic measurements of the 6s5d³D₁-6s6p¹P₁ and 6s5d³D₂-6s6p¹P₁ transitions in several isotopes of atomic barium have been performed. The hyperfine structure of these transitions was optically resolved and isotope shifts for even and odd isotopes were determined. The isotope shifts show a deviation from their expected behavior for odd isotopes in an analysis based on King-plots. This observation puts atomic structure calculations at test because available theories do not predict this. A profound understanding of the wavefunctions for heavy alkaline earth systems like barium (Ba) and radium (Ra) is essential for a theoretical evaluation of their sensitivity to fundamental symmetry breaking effects such as they could be observed, e.g., through permanent electric dipole moments. Further the absolute frequency of the 6s^{2 1}S₀-6s6p³P₁ intercombination line in ¹³⁸Ba was determined to be 12 636.6232(1) cm^-1.     

Screening constant by unit nuclear charge calculations for (n s2)1Se, (np2)1De and (N s n p)1P○ excited states of He-like systems

Screening Constant by Unit Nuclear Charge (SCUNC) is a new analytical method suitable for the treatment of the properties of He-like systems. In this paper, the possibilities of the method are demonstrated for calculating in the framework of semi-empirical procedure, total energies, total electron-electron interaction energies and excitation energies for (ns²)¹S^e, (np²)¹D^e and (Nsnp)¹P° doubly excited states of He-like ions. The proposed semi-empirical scheme, leads to accurate results in good agreement as well as with available other theoretical results than experimental data.     

Fine and hyperfine structure in the atomic spectrum of niobium

A parametric analysis of the fine and the magnetic dipole hyperfine structure for the three configurations of odd parity 4d³5s5p, 4d⁴5p and 4d²5s²5p was performed. Effective one-electron parameters were determined and theoretical predictions are given for the magnetic dipole hyperfine structure constants A for the levels of these three configurations. Additionally, 12 new energy levels could be found, four of odd and eight of even parity, by re-analysing data for experimental wavelengths of Nb.     

Finestructure, hyperfine structure and isotope shift of 4f 6s7s in Er I

The isotope shift (IS) and hyperfine structure (hfs) of nine levels (31720 to 38921 cm^-1) assigned to the configuration 4 f ¹² 6 s 7 s in neutral erbium have been determined experimentally using Doppler-reduced saturation absorption spectroscopy in a gas discharge. We performed a fine structure analysis in the SL-coupling scheme of the single configuration 4 f ¹² 6 s 7 s, confirming and extending the classification of even parity Er I levels. We discriminated the different hfs contributions of the 4f¹² core and the (6 s +7 s) outer electrons of the shell in a non-relativistic JJ-coupling approach and in the relativistic effective tensor operator formalism in SL-coupling. The relativistic one-electron parameters of the hfs for ¹⁶⁷Er were fitted to the experimental data by a least squares fit procedure: [0pt] a ⁰¹ _4f =-147(3) MHz, [0pt] a ¹⁰ _6s + a ¹⁰ _7s =-1840(30) MHz, [0pt] b ⁰² _4f =6560(80) MHz. The level dependencies of the isotope shift were evaluated based on crossed second order (CSO) effects. We obtained the following results for the CSO parameters for the isotope pairs ^170-168Er: d _6s7s =-740(30) MHz, z _4f = 0(5) MHz, ( g _3,6s ( f , 6 s )+ g _{3, 7s} ( f , 7 s ))= -24(15) MHz and for ^170-166Er: d _6s7s =-1500(50) MHz, z _4f =0(10) MHz, ( g _3,6s ( f ,6 s )+ g _3,7s ( f +7 s ))=-50(29) MHz. The resulting parameters for the hfs are compared with those known for other configurations of the Er atom and ion. Received 16 May 1999 and Received in final form 31 January 2000     

Many-body effects in hyperfine interactions in <Superscript>205</Superscript>Pb<Superscript>+</Superscript>

Ab initio calculations have been carried out to study the magnetic dipole and electric quadrupole hyperfine structure constants of ²⁰⁵Pb⁺. Many-body effects have been considered to all orders using the relativistic coupled-cluster theory in the singles, doubles and partial triples approximation. The trends of these effects are found to be different from atomic systems that have been studied earlier.     

Blackbody radiation shift of the Al<Superscript>+</Superscript> clock transition

The blackbody radiation shift of the Al⁺ 3s^{2 1}S^e ₀ ↦ 3s3p ³P^○ ₀ clock transition is evaluated. The polarizabilities of the two states are determined by means of configuration interaction calculations in conjunction with oscillator strength sum rules. The ground state polarizability was 24.14 ±0.12 a.u. while the metastable state polarizability was 24.62 ±0.25 a.u. The derived frequency shift at 300 K was Δν= -0.0042 ±0.0032 Hz. Some auxiliary sum rules are evaluated that allow for the conversion of a finite frequency polarizability difference to a static polarizability difference.     

Hyperfine quenching of the 4s4p <Superscript>3</Superscript>P<Subscript>0</Subscript> level in Zn-like ions

In this paper, we used the multiconfiguration Dirac-Fock method to compute with high precision the influence of the hyperfine interaction on the [Ar] P₀ level lifetime in Zn-like ions for stable and some quasi-stable isotopes of nonzero nuclear spin between Z=30 and Z=92. The influence of this interaction on the [Ar] P P₀ separation energy is also calculated for the same ions.     

Electronic and nuclear properties from the analysis of the isotope shifts in the spectral lines of lead

Isotope shifts in the 623.7 nm line of Pb I have been measured. Then, in a spectral range of nm the optical isotope shifts in 24 lines of neutral and singly ionized lead have been analyzed using a combined model-independent method. From the combination of the optical isotope shifts data with elastic electron scattering, muonic X-ray and electronic K_α X-ray data, we were able to determine the two contributions to the total isotope shift, namely the mass and the field shifts, and to obtain the values of several nuclear factors for a long chain of lead isotopes.     

Absolute cross sections and kinetic energy release distributions for electron-impact ionization and dissociation of CD<Superscript>+</Superscript><Subscript>4</Subscript>

Absolute cross sections for electron-impact dissociative excitation and ionization of CD⁺ ₄ leading to formation of ionic products (CD²⁺ ₄, CD⁺ ₃, CD⁺ ₂, CD⁺, C⁺, D⁺ ₃, D⁺ ₂, and D⁺) have been measured. The animated crossed-beams method is applied in the energy range from the reaction threshold up to 2.5 keV. Around 100 eV, the maximum cross sections are found to be (3.8±0.2) ×10^-19 cm²,  cm², (7.1±0.8) ×10^-17 cm², (9.0±0.8) × 10^-17 cm² and (3.7±0.4) ×10^-17 cm² for the heavy carbonaceous ions CD²⁺ ₄, CD⁺ ₃, CD⁺ ₂, CD⁺ and C⁺ respectively. For the light fragments, D⁺ ₃, D⁺ ₂, and D⁺, the cross sections around the maximum are found to be (5.0±0.6) ×10^-19 cm², (1.7± 0.2) ×10^-17 cm² and (10.6±1.0) ×10^-17 cm², respectively. The cross sections are presented in closed analytic forms convenient for implementation in plasma simulation codes. The analysis of ionic product velocity distributions allows determination of the kinetic energy release distributions which are seen to extend from 0 to 9 eV for heavy fragments, and up to 14 eV for light ones. The comparison of present energy thresholds and kinetic energy release with available published data gives information about states contributing to the observed processes. Individual contributions for dissociative excitation and dissociative ionization are determined for each detected product. A complete database including cross sections and energies is compiled for use in fusion application.     

High resolution measurement and MQDT analysis of the 5d<Superscript>9</Superscript> 6s<Superscript>2</Superscript> np,nf (J = 1) autoionizing resonances of mercury

We report new high resolution photoabsorption measurements of the 5d-subshell excitation spectra of mercury using a 3-meter normal incidence spectrograph equipped with a 6000 line/mm holographic grating and synchrotron radiation emitted by the Bonn 2.5 GeV electron accelerator as the background source of continuum. The observed spectra reveal autoionizing resonances attached to the 5d⁹(²D_5/2)6s² and 5d⁹(²D_3/2)6s² parent ion levels of mercury. We have analysed the line shapes of the lower members of the 5d⁹6s² np and nf J = 1 autoionizing resonances using the phase shifted formulation of the MQDT and extracted the interaction parameters.     

The multi-configuration Dirac-Fock calculation of the low-lying levels of Sm

The excitation energies and hyper-fine structure constants of the low-lying levels of Sm atom are calculated using the multi-configuration Dirac-Fock (MCDF) method. The results show that the excitation energies of the ground state multiplets can be calculated accurately using a small orbital set but the higher levels need larger orbital sets. Similar inference can also be drawn from the discrepancy between the calculated values of the hyper-fine constants and the experimental data. A sequence of MCDF calculation demonstrates the effect of the MCDF potential on the orbitals. Among the rare earth atoms Sm is a promising candidate for discrete symmetry violation experiments in atoms. This makes accurate theoretical calculations necessary since parameters in particle physics can be derived by combining the experimental results with the theoretical results. And these could be a probe for the physics beyond the standard model. Received 10 October 2000 and Received in final form 23 January 2001     

Effects of the internuclear vector on the photoelectron angular distributions of H<Subscript>2</Subscript><Superscript>+</Superscript>

We study the photoelectron angular distributions (PADs) of diatomic molecule H₂ ⁺ irradiated by intense laser fields using a nonperturbative scattering theory. We find that the internuclear vector may change the PADs. The PADs have qualitative changes with the increasing of the internuclear distance. The molecular orientation affect the symmetry of the PADs. When the internuclear vector is vertical or parallel to the laser polarization vector, the PADs are four-fold symmetric; for other case the PADs are two-fold symmetric. Due to the modulation effect resulting from the molecular multi-core nature, the size of the jet and the main lobe can be enlarged or reduced. The molecular modulation effect become obvious for large internuclear distance.     

The hyperfine and isotope structure of the Cd intercombination line – revisited

Careful analysis of the intercombination 5¹S₀–5³P₁ line of the ¹¹³Cd isotope with two hfs components and was carried out. The hyperfine splitting of this line was determined to uncertainty less than 10^-3 cm^-1 using neon-perturbed Doppler limited spectra.     

H<Superscript>+</Superscript><Emphasis Type="Bold">and He</Emphasis><Superscript>2+</Superscript> impact single and double ionization of lead

H⁺ and He²⁺ impact single and double ionization cross sections of ground state lead atoms have been calculated in the binary encounter approximation. Calculations of direct double ionization cross sections have been performed in the modified double binary encounter model. The accurate expressions of σ_ΔE (cross-section for energy transfer ΔE) and Hartree-Fock velocity distributions for the target electrons have been used throughout the calculations. Contributions to double ionization from Auger effect following ionization of inner shells have been considered in the present work. Our H⁺ impact single and double ionization cross sections are in good agreement with the experimental observations. In calculations of He²⁺ impact cross sections, the present theoretical approach shows limited success in the experimentally investigated region (50–350 keV amu^-1).     

The Z<Superscript>-1</Superscript> expansions of the total non-relativistic energies for three- and four-electron systems

Analytical formulas are derived for the Z^-1 (Q^-1) expansions of the total energies in the two-, three- and four-electron atomic systems. The coefficients in these formulas are determined from the results of accurate and highly accurate computations with correlated wave functions. The accuracy of our formulas is sufficient to evaluate the total ground state energy of an arbitrary non-relativistic ion with two, three and four electrons.     

Spectroscopic properties of Nd<Superscript>3+</Superscript>:CaNb<Subscript>2</Subscript>O<Subscript>6</Subscript> crystal

The absorption spectra, fluorescence spectrum and fluorescence decay curve of Nd³⁺ ions in CaNb₂O₆ crystal were measured at room temperature. The peak absorption cross section was calculated to be 6.202×10⁻²⁰ cm² with a broad FWHM of 7 nm at 808 nm for E//a light polarization. The spectroscopic parameters of Nd³⁺ ions in CaNb₂O₆ crystal have been investigated based on Judd-Ofelt theory. The parameters of the line strengths Ω _t are Ω ₂=5.321×10⁻²⁰ cm²,Ω ₄=1.734×10⁻²⁰ cm²,Ω ₆=2.889×10⁻²⁰ cm². The radiative lifetime, the fluorescence lifetime and the quantum efficiency are 167 μs, 152 μs and 91%, respectively. The fluorescence branch ratios are calculated to be β ₁=36.03%,β ₂=52.29%,β ₃=11.15%,β ₄=0.533%. The emission cross section at 1062 nm is 9.87×10⁻²⁰ cm².     

Relativistic multireference configuration interaction calculations of lifetime of 2s22p 2P3/2 level along boron isoelectronic sequence

Lifetime of 2s²2p ²P_3/2 level along with fine structure separations for the lowest ²P doublet of boron-like ions, from Z=14 to Z=30 have been calculated using multireference relativistic configuration interaction (MR RCI) method based on the no-pair Dirac-Coulomb-Breit (DCB) Hamiltonian. Analytic basis sets of Gaussian-type functions are employed to expand the upper and lower components of the Dirac four-spinors in the matrix Dirac-Fock self-consistent field (DF SCF) and relativistic MR CI procedures. Error with respect to variation of basis set parameters was estimated. QED corrections were estimated by evaluation of electron self-energy and vacuum polarisation.     

Dynamical study of the Cs<Superscript>+</Superscript>(<Superscript>1</Superscript>S<Subscript>0</Subscript>)+Mg(3 <Superscript>1</Superscript>S<Subscript>0</Subscript>) non adiabatic collision system in the few keV energy range

The dynamics of collisional processes between Mg atoms and caesium ions is studied using the hemiquantal (HQ) approach with special attention to the collisional channels leading to Mg(3 ¹P) and Cs(6 ²P) states, for which the corresponding emission excitation functions have been previously measured in our laboratory. The radial and angular non-adiabatic couplings between the manifold of quasimolecular states have been determined using an ab initio configuration interaction calculation. The cross-sections for the different channels, as a function of the laboratory collisional energy, are compared with experimental values. The dynamical calculations indicate that, for the inelastic processes considered, the range of relevant impact parameters is small, active collisions being of the head-on type. .     

Electron flux distributions in photodetachment of H<Superscript>-</Superscript> in parallel electric and magnetic fields

Photo-detached electrons of negative hydrogen ion in parallel electric and magnetic fields show quite complicated classical dynamical behavior, and a sequence of bifurcation and anti-bifurcation occurs. We investigate the effects of bifurcations on the flux distribution of photo-detached electrons by using position and momentum diagrams. Detached-electron flux distributions are calculated based on a uniform semi-classical theory. The flux distributions exhibit patterns with multiple rings. The bright rings correspond to special points in the diagrams. The flux distributions can be controlled by adjusting the magnetic field strength while fixing the electric field.     

Properties of doubly excited states of H- and He associated with the manifolds from N = 6 up to N = 25

This paper discusses theory and results on ¹P⁰ doubly excited states (DES) in He and in H^- of very high excitation, up to the N = 25 manifold. Our calculations employed full configuration interaction (CI) with large hydrogenic basis sets and produced correlated wavefunctions for the four lowest roots at each hydrogenic manifold by excluding open channels and the small contribution of series belonging to lower thresholds. The suitability of the hydrogenic basis sets for such calculations is justified, apart from their practicality, by the fact that, by computing from them natural orbitals, the results were shown to be the same with those of earlier multiconfigurational Hartree-Fock (MCHF) calculations on low-lying DES. In total, 160 states were computed, most of them for the first time. Their energy spectrum should be of use to possible future photoabsorption experiments. For certain low-lying DES up to N = 13, for which previous reliable results are available, comparison of the calculated energies shows good agreement. The correlated wavefunctions contain systematically chosen single and double excitations from each hydrogenic manifold of interest. From their analysis, we determined the “goodness" of different quantum numbers and the geometry (average angles and radii) as a function of excitation. For the Sinano lu-Herrick ( K , T ) classification scheme, whose basis is a restricted CI with hydrogenic functions and which has thus far been tested only on low-lying DES, we established that, whereas T remains a good index as energy increases, K does not. Consequently, a more flexible than K quantum number is needed in order to account for most of the additional correlation. This number, represented by F = N - K - 1, where N and K are not good numbers anymore, produces consistently a much higher degree of purity than the ( K , T ) scheme does, especially as N increases and as the relative significance of various virtual excitations due to electron correlation increases. Among the four states of each manifold, in all cases in H^- and in most cases in He, the three are of the intrashell type and one is of the intershell type with ( F , T ) = (0, 0). The lowest intrashell states and the lowest intershell states exhibit a wide angle geometry tending to 180 ^° as N ↦∞. Received 10 September 2001 and Received in final form 12 November 2001