Geometric bonding effects in the X2A1, A2∑+u, and B2IIg states of Li2F

Published ab-initio and pseudopotential calculations for the dialkali halide systems suggest that the preferred co-linear geometry is for the metal to approach the metal end of the alkali halide. Here, ab-initio calculations on the Li2F system reveal that the well depth on the halide side in this radical is much deeper and is a local saddle-point associated with the ionic non-linear global minima. Although many features of the pseudopotential surfaces are confirmed, significant differences are apparent including the existence of a linear excited state instead of a triangular one, a considerably deeper global minimum some 50% lower in energy and a close approach between the X2A1 and the states, with the minimum 87 kJ mol-1 below the ground state asymptote. All the results can be rationalised as the avoided crossings between a long range, covalent potential dominant within the LiLiF geometry and an ionic state that forms the global minimum. Calculations on the 3rd 2A' potential indicate that even for Li + LiF collisions at ultracold temperatures the collision dynamics could involve as many as three electronic states.

Insect faunas associated with Pinus sylvestris L. from the mid-Holocene of the Humberhead Levels, Yorkshire, U.K

This paper presents the results of recent palaeoentomological research carried out in the Humberhead Levels, South Yorkshire, UK, including the discovery of fossils of five species of beetle previously unknown in the British Isles. The significance of these and other Urwaldrelikt species is discussed in relation to the fragmentation of forest habitats, particularly those associated with Pinus sylvestris L. The Holocene history of this tree and its associated taxa is examined. The importance of fire habitats and the dependence of some pinicolous taxa on these habitats suggests that the decline of fire ecosystems may have had some impact on the changing biogeography of some species.

A Review of an Initiative to Introduce a Short Ethics Component into a Non-Ethics Course at a U.K. University

This paper discusses the introduction of a short ethics component into a first-year undergraduate accounting information systems course at a UK university. The influence of this ethics component on students’ ethical perceptions – where ethical perceptions are represented by the extent to which students’ conclusions regarding unethical actions coincide with those of experts in the field – is then assessed using computer-based scenarios to represent seven categories of ethical norms. The ethical perceptions in each of the scenarios are then statistically compared between two groups of students, namely those who have studied the ethics component and those who have not. Results indicate no significant difference in ethical perceptions between the two groups across all of the ethical norms. Possible explanations for this result are discussed and implications for future ethics teaching are considered.

Absent Witnesses and the U.K. Supreme Court: Judicial Deference as Judicial Dialogue?

This article analyses the position of absent witness evidence under the UK Criminal Justice Act 2003 after significant European and domestic case law on the topic. It argues that flexibility in the hearsay regime under the 2003 Act and a permissive approach by appellate courts has increased the potential for fair trial violations in recent years. Moreover, the UK Supreme Court decision in R v Horncastle preserves domestic courts’ authority to determine the meaning of European rights and selectively defer to Parliament. This area of the law demonstrates the scope that the domestic system retains for divergence from European standards.

A Cluster Randomized Controlled Trial of an Adapted U.S. Model of Pharmaceutical Care for Nursing Home Residents in Northern Ireland (Fleetwood Northern Ireland Study): A Cost-Effectiveness Analysis

OBJECTIVES: To evaluate the cost-effectiveness of an adapted U.S. model of pharmaceutical care to improve psychoactive prescribing for nursing home residents in Northern Ireland (Fleetwood NI Study).
DESIGN: Economic evaluation alongside a cluster randomized controlled trial.
SETTING: Nursing homes in NI randomized to intervention (receipt of the adapted model of care; n511) or control (usual care continued; n511).
PARTICIPANTS: Residents aged 65 and older who provided informed consent (N5253; 128 intervention, 125 control) and who had full resource use data at 12 months.
INTERVENTION: Trained pharmacists reviewed intervention home residents’ clinical and prescribing information for 12 months, applied an algorithm that guided them in assessing the appropriateness of psychoactive medication, and worked with prescribers (general practitioners) to make changes. The control homes received usual care in which there was no pharmacist intervention.
MEASUREMENTS: The proportion of residents prescribed one or more inappropriate psychoactive medications (according to standardized protocols), costs, and a cost-effectiveness acceptability curve. The latter two outcomes are the focus for this article.
RESULTS: The proportions of residents receiving inappropriate psychoactive medication at 12 months in the intervention and control group were 19.5% and 50.4%, respectively. The mean cost of healthcare resources used per resident per year was $4,923 (95% con?dence interval.

CH abundance gradient in TMC-1

Aims. The aim of this study is to examine if the well-known chemical gradient in TMC-1 is reflected in the amount of rudimentary forms of carbon available in the gas-phase. As a tracer we use the CH radical which is supposed to be well correlated with carbon atoms and simple hydrocarbon ions. Methods. We observed the 9-cm ?-doubling lines of CH along the dense filament of TMC-1. The CH column densities were compared with the total H2 column densities derived using the 2MASS NIR data and previously published SCUBA maps and with OH column densities derived using previous observations with Effelsberg. We also modelled the chemical evolution of TMC-1 adopting physical conditions typical of dark clouds using the UMIST Database for Astrochemistry gas-phase reaction network to aid the interpretation of the observed OH/CH abundance ratios. Results. The CH column density has a clear peak in the vicinity of the cyanopolyyne maximum of TMC-1. The fractional CH abundance relative to H2 increases steadily from the northwestern end of the filament where it lies around 1.0 × 10-8 , to the southeast where it reaches a value of 2.0 × 10-8. The OH and CH column densities are well correlated, and we obtained OH/CH abundance ratios of ~16–20. These values are clearly larger than what has been measured recently in diffuse interstellar gas and is likely to be related to C to CO conversion at higher densities. The good correlation between CH and OH can be explained by similar production and destruction pathways. We suggest that the observed CH and OH abundance gradients are mainly due to enhanced abundances in a low-density envelope which becomes more prominent in the southeastern part and seems to continue beyond the dense filament. Conclusions. An extensive envelope probably signifies an early stage of dynamical evolution, and conforms with the detection of a large CH abundance in the southeastern part of the cloud. The implied presence of other simple forms of carbon in the gas phase provides a natural explanation for the observation of “early-type” molecules in this region.

Organometallic polymers: An infinite organoplatinum chain in the solid state formed by (C CH center dot center dot center dot ClPt)hydrogen bonds

The new platinum complex [PtCl[C6H2(CH(2)NMe(2))(2) -2,6-(C=CH)-4)] exhibits a polymeric linear -C=CH ... ClPt-hydrogen-bonded structure in the solid state.

Versatile N,C,N coordination behavior of a monoanionic aryldiamine ligand in ruthenium(II) complexes: Syntheses and crystal structures of [Ru-II(C6H3(CH(2)NMe(2))(2)-2,6)X(L)] (L equals norbornadiene, X=Cl, SO3CF3; L=PPh(3), X=I) and [Ru-II{C6H3(CH(2)NMe(2))(2)-2,6}(2,2':6:2''-terpyridine)]Cl

The monoanionic ligand [C6H3(CH(2)NMe(2))(2)-2,6](-), a potentially terdentate N,C,N bonding system, has been employed to synthesize a series of new ruthenium(II) complexes [Ru{C6H3(CH(2)NMe(2))(2)-2,6}X(L)] (L = PPh(3) X = Cl (2a), I (2b); L = norbornadiene (nbd), X = Cl (4), eta(1)-OSO2CF3 (5)) and [Ru{C6H3(CH(2)NMe(2))(2)-2,6}(2,2':6',2 ''-terpyridine)]Cl (3). X-ray crystal structures of 2b and 3-5 have been determined, in which the N,C,N coordination geometry with respect to the metal center is found to differ considerably. In each complex the aryldiamine ligand is terdentate, eta(3)-N,C,N-bonded as a six electron donor system. However, depending on the other ligands in the Ru(II) coordination sphere, this ligand demonstrates considerable flexibility in adopting coordination geometries which range from meridional in 3 through pseudomeridional in 2b to pseudofacial in 4 and 5. In the structures of 4 and 5 significant distortions of the aryl ring, involving bending of the six-membered ring into a boatlike conformation, are found. The different combinations of the N,C,N ligand with sets of other ligands lead to a range of metal geometries, i.e. square pyramidal in 2b, octahedral in 3, and bicapped tetrahedral in 4 and 5.