Self-assembled triple helicates with preferential helicity

The enantiomerically pure ligands LRR and LSS (N,N'-bis(-2,2'-bipyridyl-5-yl)carbonyl-(1S/R,2S/R)-(+/-)-1,2-diaminocyclohexane) have been synthesised by linking two 2,2'-bipyridine units by (R,R)- and (S,S)-1,2-diaminocyclohexane respectively. The crystal structure confirmed that the ligand had a twisted orientation between the two chelating units. The reaction of LRR and LSS with Fe(II), Co(III), Cd(II) and Zn(II) afforded dinuclear complexes confirmed by ES mass spectroscopy. CD spectroscopy indicated that the chiral diaminocyclohexane conferred helicity to the metal centre giving a dominant triple helicate diastereoisomer, with the LRR ligand giving a delta-configuration of each metal centre (P helicate) and the LSS ligand a lambda configuration (M helicate). 1H NMR spectroscopy confirmed a dominant major diastereoisomer with cadmium. The Zn(II) and Cd(II) complexes however were observed to undergo rapid ligand dissociation in solution.

Dramatic structure in the photodetachment of inner shells of negative ions: Li-

Deep inner-shell photodetachment of negative ions is shown to differ qualitatively and quantitatively from the corresponding process in neutral atoms and positive ions. As an example, calculations of the photodetachment of Li- out of the 1s shell, using an augmented R-matrix methodology, are presented and show numerous structures over a broad energy region including a new phenomenon: Auger decay of a shape resonance. Li- was selected because it is the simplest multishell negative ion and is amenable to experimental scrutiny.

Electron collisions with Fe-peak elements: Forbidden transitions between the low lying valence states 3d6, 3d54s, and 3d54p of Fe III:

Effective collision strengths are presented for the Fe-peak element Fe III at electron temperatures (Te in degrees Kelvin) in the range 2 × 103 to 1 × 106. Forbidden transitions results are given between the 3d6, 3d54s, and the 3d54p manifolds applicable to the modeling of laboratory and astrophysical plasmas.

Positronium scattering by Ne, Ar, Kr and Xe in the frozen target approximation

A full-electron coupled-state treatment of positronium (Ps)- inert gas scattering is developed within the context of the frozen target approximation. Calculations are performed for Ps(Is) scattering by Ne and Ar in the impact energy range 0-40 eV using coupled pseudostate expansions consisting of nine and 22 Ps states. The purpose of the pseudostates is primarily to represent ionization of the Ps which is found to be a major process at the higher energies. First Born estimates of target excitation are used to complement the frozen target results. The available experimental data are discussed in detail. It is pointed out that the very low energy measurements (less than or equal to2 eV) correspond to the momentum transfer cross section sigma(mom) and not to the elastic cross section sigma(el). Calculation shows that sigma(mom), and sigma(el) diverge very rapidly with increasing energy and consequently comparisons of the low-energy data with ITel can be very misleading. Agreement between the calculations and the low-energy measurements of anion as well;as higher energy (greater than or equal to15 eV) beam measurements of the total cross section, is less than satisfactory. Results for Ps(1s) scattering by Kr and Xe in the static-exchange approximation are also presented.

Importance of the H- channel in Ps-H scattering

It is shown that virtual H- formation has a profound effect upon low-energy Ps(1s)-H(1s) scattering, yet H- formation only accounts for about 10% of the total cross section just above threshold. Infinite series of Rydberg resonances converging on to the H- formation threshold are seen.

Electron/positron collisions with positronium

We report results for e(+/-)-Ps(Is) scattering in the energy range up to 80 eV calculated in 9-state and 30-state coupled pseudostate approximations. Cross-sections are presented for elastic scattering, ortho-para conversion, discrete excitation, ionization and total scattering. Resonances associated with the Ps(n = 2) threshold are also examined and their positions and widths determined. Very good agreement is obtained with the variational calculations of Ward et al. [J. Phys. B 20 (1987) 127] below 5.1 eV. (C) 2004 Elsevier B.V. All rights reserved.

Positronium formation in positron-noble gas collisions

Distorted-wave Born approximation calculations for Ps formation in positron impact on He, Ne, Ar, Kr and Xe are reported for the energy range up to 200 eV. Capture into the n = 1, 2 and 3 states of Ps is calculated explicitly and 1/n(3) scaling is used to estimate capture into states with n > 3. The calculations for the heavier noble gases allow for capture not only from the outer np(6) shell of the atom but also from the first inner ns(2) shell. However, the inner shell capture is found to be very small. Although by no means unambiguous, the calculations provide some support to the conjecture of Larrichia et al. [J. Phys. B 35 (2002) 2525] that the double peak and shoulder structures observed experimentally for Ps formation in Ar, Kr and Xe arise from formation in excited states. (C) 2004 Elsevier B.V. All rights reserved.

Positron scattering by the negative hydrogen ion

Results are presented for e(+) scattering by H- in the impact energy range 0less than or equal toE(0)less than or equal to10 eV. These include integrated cross sections for Ps formation in the 1s, 2s, and 2p states, as well as in an aggregate of states with ngreater than or equal to3, and for direct ionization. Differential cross sections for Ps formation in the 1s, 2s, and 2p states are also exhibited. The calculations are based on a coupled pseudostate approach employing 19 Ps pseudostates centered on the e(+). It is found that Ps formation in the 2p state dominates that in the 1s or 2s states below 8 eV, that formation in states with ngreater than or equal to3 exceeds the sum of the n=1 and n=2 cross sections above 2.5 eV, and that direct ionization outstrips total Ps formation above 6.3 eV. The threshold law (E-0-->0) for exothermic Ps formation, which includes the cases Ps(1s), Ps(2s), and Ps(2p), is shown to be 1/E-0.

Triply differential single ionization cross sections in coplanar and non-coplanar geometry for fast heavy ion-atom collisions

We have performed a kinematically complete experiment and calculations on single ionization in 100 MeV/amu C6+ + He collisions. For electrons ejected into the scattering plane (defined by the initial and final projectile momentum vectors) our first- and higher-order calculations are in good agreement with the data. In the plane perpendicular to the scattering plane and containing the initial projectile axis a strong forward-backward asymmetry is observed. In this plane both the first-order and the higher-order calculations do not provide good agreement neither with the data nor amongst each other.

Fragmentation of positronium

The impulse approximation is used to calculate cross sections for fragmentation of Ps(1s) in collision with He, Ne, Ar, Kr, and Xe. Triple, double, single, and total cross sections are evaluated. Reasonably good agreement is found with the measurements of Armitage [Phys. Rev. Lett. 89, 173402 (2002)] on Ps(1s)+He(1(1)S) scattering. These absolute measurements comprise the total Ps ionization cross section and the cross section differential with respect to the longitudinal energy of the ejected positron. Characteristics of free electron and free positron scattering are explored in the double and triple differential cross sections for Ps(1s)+Xe scattering.

Atomic collisions involving positrons

In this short review we look at bound states, positron-atom scattering. positronium-atom scattering. positronium-positronium scattering, cold antihydrogen and annihilation. (c) 2005 Published by Elsevier B.V.

Ionization of atomic hydrogen and He+ by slow antiprotons

We study the ionization of H(1s), He+(1s) and He+(2s) by antiprotons in the energy range from 0.1 to 500 keV. We adopt a semiclassical single centre close-coupling approach in which the wavefunction for the electron is expanded in a B-spline basis centred on the nucleus of the atom/ion. Comparison is made with existing theoretical calculations and available experimental data. The results are encouraging.