We present recent results in the field of total binding energy calculations, Landщ factors, quantum electrodynamics corrections and lifetime that are of interest for ion traps and ion sources. We describe in detail MCDF and RMBPT calculation of ionic binding energies, which are needed for the determination of atomic masses from highly charged ion measurements. We also show new results concerning Landщ factor in 3-electron ions. Finally we describe how relativistic calculations can help understand the physics of heavy ion production ion sources.

We derive a theoretical expression for the two-photon emission rate of two-electron systems, in a form suitable for easy implementation in numerical calculations. Racah algebra techniques were used to extended previous work on two-photon emission in hydrogen-like systems to more complex ones. The obtained expression is, as far as we are aware, the first general expression that gives the spontaneous two-photon decay rates of helium-like systems for any combination of multipoles.

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Formulas for the total ionization cross section by electron impact based on the binary-encounter-dipole (BED) model and its simpler version, the binary-encounter-Bethe (BEB) model are extended to relativistic incident electron energies. Total ionization cross sections for the hydrogen and helium atoms from the new relativistic formulas are compared to experimental data. Relativistic effects double the total ionization cross section of H and He at incident electron energy 300 keV and dominate the cross section thereafter. A simple modification of the original BED-BEB formulas is proposed for applications to ion targets and inner-shell electrons of neutral atoms and molecules. The relativistic and nonrelativistic BEB cross sections are compared to the K-shell ionization cross sections by electron impact for the carbon, argon, nickel, niobium, and silver atoms. For carbon and argon, the relativistic effects are small, and both forms of the BEB cross sections agree well with available experimental data. For the nickel and heavier atoms, the relativistic increase of cross sections becomes noticeable from about 100 keV and higher in the incident electron energy. The empirical formula by Casnati et al. [J. Phys. B 15, 155 (1982)] after correcting for relativistic effects as shown by Quarles [Phys. Rev. A 13, 1278 (1976)] agrees well with the BEB cross sections for light atoms. However, the peak values of the Casnati cross sections become higher than the relativistic BEB peak cross sections as the atomic number increases. The BEB model is also applied to the total ionization cross section of the xenon atom, and the theory agrees well with experiments at low incident electron energies, but disagrees with experiment at relativistic incident energies.

The aerobic purification of Pseudomonas nautica 617 nitrous oxide reductase yielded two forms of the enzyme exhibiting different chromatographic behaviors. The protein contains six copper atoms per monomer, arranged in two centers named CUA and Cut. Cut could be neither oxidized nor further reduced under our experimental conditions, and exhibits a 4-line EPR spectrum (g(x)= 2.015, A(x) = 1.5 mT, g(y) = 2.071, A(y) = 2 mT, g(z) = 2.138, A(z) = 7 mT) and a strong absorption at similar to 640 nm. Cu-A can be stabilized in a reduced EPR-silent state and in an oxidized state with a typical 7-line EPR spectrum (g(x) g(y) = 2.021, A(x) = A(y) = 0 T, g(z) =0.178, A(z) = 4 mT) and absorption bands at 480, 540, and similar to 800 nm. The difference between the two purified forms of nitrous oxide reductase is interpreted as a difference in the oxidation state of the CuA center. In form A, CUA is predominantly oxidized (S = 1/2, Cu1.5+-Cu1.5+), while in form B it is mostly in the one-electron reduced state (S = 0, Cu1+-Cu1+). In both forms, Cu-Z remains reduced (S = 1/2). Complete crystallographic data at 2.4 Angstrom indicate that Cu-A is a binuclear site (similar to the site found in cytochrome c oxidase) and Cu-Z is a novel tetracopper cluster [Brown, K., et ai. (2000) Nat. Struct. Biol. (in press)]. The complete amino acid sequence of the enzyme was determined and comparisons made with sequences of other nitrous oxide reductases, emphasizing the coordination of the centers. A 10.3 kDa peptide copurified with both forms of nitrous oxide reductase shows strong homology with proteins of the heat-shock GroES chaperonin family.

Radiationless transition rates to L1 vacancy states have been calculated ab initio in the Dirac-Fock approximation. The calculations include quantum-electrodynamic corrections. Results in the jj coupling scheme for all possible L1 transitions are tabulated for elements Yb and Hg.