Combined R-matrix eigenstate basis set and finite-difference propagation method for the time-dependent Schrodinger equation: The one-electron case

In this work we present the theoretical framework for the solution of the time-dependent Schrödinger equation (TDSE) of atomic and molecular systems under strong electromagnetic fields with the configuration space of the electron’s coordinates separated over two regions; that is, regions I and II. In region I the solution of the TDSE is obtained by an R-matrix basis set representation of the time-dependent wave function. In region II a grid representation of the wave function is considered and propagation in space and time is obtained through the finite-difference method. With this, a combination of basis set and grid methods is put forward for tackling multiregion time-dependent problems. In both regions, a high-order explicit scheme is employed for the time propagation. While, in a purely hydrogenic system no approximation is involved due to this separation, in multielectron systems the validity and the usefulness of the present method relies on the basic assumption of R-matrix theory, namely, that beyond a certain distance (encompassing region I) a single ejected electron is distinguishable from the other electrons of the multielectron system and evolves there (region II) effectively as a one-electron system. The method is developed in detail for single active electron systems and applied to the exemplar case of the hydrogen atom in an intense laser field.

Evaluation of Pt and Re oxidation state in a pressurized reactor: difference in reduction between gas and liquid phase

Determination of metal oxidation state under relevant working conditions is crucial to understand catalytic behaviour. The reduction behaviour of Pt and Re was evaluated simultaneously as a function of support and solvent in a pressurized reactor (autoclave). The bimetallic catalysts are used in selective hydrogenation of carboxylic acids and amides. Gas phase reduction reduced the metals more efficiently, in particular Pt.

Reactivity difference between protolytic forms of some macrocyclic chromium(III) complexes in ligand substitution and electron transfer processes

The review provides insight into the mechanism of ligand substitution and electron transfer (from chromium(III) to iron(III)) by comparison of the reactivity of some tetraazamacrocyclic chromium(III) complexes in the conjugate acid-base forms. Use of two geometrical isomers made possible to estimate the influence of geometry and protolytic reactions in trans and cis position towards the leaving group on the rate enhancement. Studies on the reaction rates in different media demonstrated the role played by outer sphere interactions in a monodentate ligand substitution. (C) 2009 Published by Elsevier B.V.

EFFECT OF EXERCISE ON THE NASAL TRANSMUCOSAL POTENTIAL DIFFERENCE IN PATIENTS WITH CYSTIC-FIBROSIS AND NORMAL SUBJECTS

Background - Normal subjects have a negative nasal transmucosal potential difference (TPD) at rest which becomes more negative with exercise. Patients with cystic fibrosis have a more negative resting nasal TPD than controls. The present study was designed to determine the effects of exercise on the TPD of patients with cystic fibrosis.

Policy difference and policy ownership under UK devolution: social housing policy in Northern Ireland

This paper assesses the impact of UK devolution on social housing policy in Northern Ireland from 1999 until 2011, with a particular focus on the administration from May 2007 until April 2011, the first in which the elected elements of the process functioned for the entire period. Housing is one of the responsibilities of the Minister for Social Development. Northern Ireland has had a political commitment to the provision of good quality social housing for many years, both before and after the 1998 Good Friday/ Belfast Agreement and the establishment of the Northern Ireland Assembly and Executive in 1999.
The paper begins with an analysis of factors contributing to policy difference within the United Kingdom under the 1999 devolution settlement, noting that these factors may contribute either to policy convergence or divergence between the four UK jurisdictions. There follow reflections on the concept of ‘policy ownership’ in multi-level states and the benefits of this analytical approach for consideration of housing policy under UK devolution. A review of social housing policy since 1999 is followed by discussion of three key issues from the 2007-11 administration: the governance of social housing; the procurement of new social housing; and improving access to shared space and a shared future. The paper concludes that, in Northern Ireland, the 2007-11 administration marked a transition between a technocratic past and the future policy ownership of the social housing policy field by locally elected politicians. Reflections on wider implications for UK social policy, for UK devolution, and for the complex governance structures of devolved and federal states are also included.