Ab-initio calculation of the 2s2 1So-2s3p 3P1 intercombination transition in beryllium-like ions

Transition probabilities of the 2s2 1So-2s3p 1,3P1 intercombination and resonance lines have been calculated for 14 beryllium-like ions in the atomic range 7 ≤ Z ≤ 36. We used multiconfiguration Dirac-Fock wave functions to explore the effects of configuration interaction, of electron rearrangement as well as of relativity in a consistent scheme along the isoelectronic sequence. To show the number of configurations needed in a proper expansion of the wave functions we systematically enlarged the basis from small to large-scale. For the low-Z elements, virtual excitations of the 2s and 3p electrons up to the 5l subshells contribute significantly to the inter-combination probability even though the transition energies remain almost unaffected by excitations beyond the 3l shells. The incomplete orthogonality of the orbital functions due to the rearrangement of the electron density clearly shifts the intercombination rates and appears to be independent of the configuration expansion. This effect decreases, as expected, at higher nuclear charges. Our ab-initio calculation agrees well with a recent measurement by Granzow et al., for ions with 11 ≤ Z ≤ 14. The remarkable deviations near the neutral end of the Be-sequence found in a previous relativistic ab-initio study by Kim et al. have been resolved by increasing the scale of the configuration expansion and by including electron relaxation.

[1]  L. J. Curtis Isoelectronic smoothing of line strengths in intermediate coupling , 1991 .

[2]  I P Grant,et al.  Gauge invariance and relativistic radiative transitions , 1974 .

[3]  A. Faenov,et al.  Spectra of Be-like ions with nuclear charge Z=22,...,34 from laser-produced plasmas , 1977 .

[4]  J. Scofield Hartree-Fock values of L x-ray emission rates , 1974 .

[5]  Mäntykenttä Channel interaction and relaxation effects in Xe N4,5OO Auger transitions. , 1993, Physical review. A, Atomic, molecular, and optical physics.

[6]  F. Parpia,et al.  A program for generating complete active spaces for relativistic atomic structure calculations , 1993 .

[7]  R. D. Cowan,et al.  Classification of Be i-like and B i-like iron and vanadium spectra from laser-produced plasmas , 1978 .

[8]  A. Gabriel,et al.  Classification of spectra of K, Ca, Sc, Ti, V and Cr and extrapolation to Fe solar flare lines. , 1975 .

[9]  Transitions in O V , 1980 .

[10]  A. Hibbert The 2s3p 3P1-2s2 1S0 intercombination line in the beryllium sequence , 1979 .

[11]  W. C. Martin,et al.  Relativistic and correlation effects in the 2s3p configuration of berylliumlike ions , 1988 .

[12]  C. Fischer,et al.  Ab initio calculations for intercombination and resonance lines in P II , 1993 .

[13]  E. Träbert Intercombination transitions: lifetime measurements by beam-foil spectroscopy and other techniques confronted with theoretical trends , 1993 .

[14]  G. Tondello,et al.  Grazing incidence spectra of Ne VII and Ne VIII , 1970 .

[15]  R. Glass Excited states of Be-like ions: wavefunctions and oscillator strengths of transitions for C III, N IV, O V and Ne VII , 1979 .

[16]  L. J. Curtis A predictive systematization for ns2-nsn' p line strength data , 1992 .

[17]  P. H. Heckmann,et al.  Experimental transition probabilities of the intercombination line 1s22s2 1S0−1s22s3p 3P10 in Be-like ions of Na through Si , 1994 .

[18]  P. Löwdin Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction , 1955 .

[19]  J. Ekberg,et al.  Experimental Transition Probabilities for Intercombination Lines in N IV, O V and F VI , 1979 .

[20]  P. Indelicato,et al.  Multiconfiguration Dirac-Fock studies of two-electron ions. I. Electron-electron interaction , 1987 .

[21]  Stephen Wilson,et al.  Methods in Computational Chemistry , 1987 .

[22]  F. A. Parpia,et al.  GRASP: A general-purpose relativistic atomic structure program , 1989 .

[23]  James H. Scofield,et al.  Radiative Decay Rates of Vacancies in the K and L Shells , 1969 .