Interpretation of europium(III) spectra

a b s t r a c t The ab initio quasirelativistic Hartree–Fock method developed specifically for the calculation of spectral parameters of heavy atoms and highly charged ions is used to derive transition data for a multicharged tungsten ion. The configuration interaction method is applied to include electron correlation effects. The relativistic effects are taken into account in the Breit–Pauli approximation for quasirelativistic Hartree–Fock radial orbitals. The energy level spectra, radiative lifetimes and Lande gfactors are calculated for the 4p 6 4d 2 , 4p 6 4d4f, and 4p 5 4d 3 configurations of the ion W 36+ . The transition wavelengths, spontaneous transition probabilities, oscillator strengths, and line strengths for the electric dipole, electric quadrupole, electric octupole, and magnetic dipole transitions among the levels of these configurations are tabulated.

Atomic Data and Nuclear Data Tables

We describe the updated version of the “Vienna Atomic Line Data Base” (VALD, Piskunov et al. 1995) which represents a considerable improvement over the first installation from 1994. The original line lists have been complemented with critically evaluated data obtained from experimental measurements and theoretical calculations which are necessary for computing state-of-the-art line opacities in stellar atmospheres, as well as for synthesizing spectra for high precision analyses. In this paper, we present new and improved data sets for neutral species and ions of Si, P, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Ru, Xe, La, Ce, Pr, Nd, Sm, Eu, Gd, Dy, Ho, Er, Tm, Yb, Lu, Re, Pt, Au, Hg, and Pb. For some species data are available in VALD for the first time. We explain our choice of quality rankings by reviewing the literature for the new data and by comparison with source lists included into VALD. For some cases, we produced new line data by weighted averaging of data from different sources with individual error estimates in order to increase the reliability of VALD line lists. Software modifications allow remote users of VALD to specify individual extraction parameters as an alternative to the default settings of the VALD team and to have direct control over the quality ranking of line data. A World–Wide–Web interface is described which provides easy access to all new features. To simplify proper crediting of all authors of atomic data, VALD now includes a compilation of all publications used in each type of reply. Finally, we briefly discuss the future roadmap of VALD developments, including the incorporation of molecular transitions and integration with external data bases.

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VALD{2: Progress of the Vienna Atomic Line Data Base ?

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented inthis report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two-electron integrals and in the generation of so-called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self-consistent field, density functional theory, 2nd order perturbation theory, complete-active space self-consistent field multiconfigurational reference 2nd order perturbation theory, and coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field reference function in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis for relativistic calculations, covering the whole periodic table, are described and associated unique properties are demonstrated. Furthermore, the use of the arbitrary order Douglas-Kroll-Hess transformation for one-component relativistic calculations and its implementation are discussed. This section especially focuses on the implementation of the so-called picture-change-free atomic orbital property integrals. Moreover, the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed. Finally, the report discusses the use of the MOLCAS package for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in MOLCAS in association with such studies. (c) 2009 Wiley Periodicals, Inc. J Corn put Chem 31: 224-247, 2010

Software news and update MOLCAS 7 : The Next Generation

We present nonrelativistic and quasirelativistic energy‐adjusted pseudopotentials, the latter augmented by spin–orbit operators, as well as optimized (12s11p10d8f)/ [8s7p6d4f]‐Gaussian‐type orbitals (GTO) valence basis sets for the actinide elements actinium through lawrencium. Atomic excitation and ionization energies obtained by the use of these pseudopotentials and basis sets in self‐consistent field (SCF) calculations differ by less than 0.2 eV from corresponding finite‐difference all‐electron results. Large‐scale multiconfiguration self‐consistent field (MCSCF), multireference configuration interaction (MRCI), and multireference averaged coupled‐pair functional (MRACPF) calculations for thorium and thorium monoxide yield results in satisfactory agreement with available experimental data. Preliminary results from spin–orbit configuration interaction calculations for the low‐lying electronic states of thorium monoxide are also reported.

Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide

Handbook of Basic Atomic Spectroscopic Data

Atomic Spectra Database

Atomic energy levels - The rare-Earth elements

Energy level data are given for the atom and all positive ions of magnesium (Z=12). These data have been critically compiled, mainly from published material on measurements and analyses of the optical spectra. We have derived or recalculated the levels for a number of the ions. In addition to the level value in cm−1 and the parity, the J value and the configuration and term assignments are listed if known. Leading percentages from the calculated eigenvectors are tabulated wherever available. Ionization energies are given for all spectra.

William C. Martin

Papers

Handbook of Basic Atomic Spectroscopic Data

Atomic Spectra Database

Atomic Spectra Database

Atomic energy levels - The rare-Earth elements

Energy levels of magnesium, Mg I through Mg XII