92 research outputs found
Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations
A benchmark ab initio and density functional (DFT) study has been carried out
on the electron affinities of the first- and second-row atoms. The ab initio
study involves basis sets of and quality, extrapolations to
the 1-particle basis set limit, and a combination of the CCSD(T), CCSDT, and
full CI electron correlation methods. Scalar relativistic and spin-orbit
coupling effects were taken into account. On average, the best ab initio
results agree to better than 0.001 eV with the most recent experimental
results. Correcting for imperfections in the CCSD(T) method improves the mean
absolute error by an order of magnitude, while for accurate results on the
second-row atoms inclusion of relativistic corrections is essential. The latter
are significantly overestimated at the SCF level; for accurate spin-orbit
splitting constants of second-row atoms inclusion of (2s,2p) correlation is
essential. In the DFT calculations it is found that results for the 1st-row
atoms are very sensitive to the exchange functional, while those for second-row
atoms are rather more sensitive to the correlation functional. While the LYP
correlation functional works best for first-row atoms, its PW91 counterpart
appears to be preferable for second-row atoms. Among ``pure DFT'' (nonhybrid)
functionals, G96PW91 (Gill 1996 exchange combined with Perdew-Wang 1991
correlation) puts in the best overall performance. The best results overall are
obtained with the 1-parameter hybrid modified Perdew-Wang (mPW1) exchange
functionals of Adamo and Barone [J. Chem. Phys. {\bf 108}, 664 (1998)], with
mPW1LYP yielding the best results for first-row, and mPW1PW91 for second-row
atoms. Indications exist that a hybrid of the type mPW1LYP +
mPW1PW91 yields better results than either of the constituent functionals.Comment: Phys. Rev. A, in press (revised version, review of issues concerning
DFT and electron affinities added
An exactly solvable model of a superconducting to rotational phase transition
We consider a many-fermion model which exhibits a transition from a
superconducting to a rotational phase with variation of a parameter in its
Hamiltonian. The model has analytical solutions in its two limits due to the
presence of dynamical symmetries. However, the symmetries are basically
incompatible with one another; no simple solution exists in intermediate
situations. Exact (numerical) solutions are possible and enable one to study
the behavior of competing but incompatible symmetries and the phase transitions
that result in a semirealistic situation. The results are remarkably simple and
shed light on the nature of phase transitions.Comment: 11 pages including 1 figur
Improved Neutron-Capture Element Abundances in Planetary Nebulae
Spectroscopy of planetary nebulae (PNe) provides the means to investigate
s-process enrichments of neutron(n)-capture elements that cannot be detected in
asymptotic giant branch (AGB) stars. However, accurate abundance determinations
of these elements present a challenge. Corrections for unobserved ions can be
large and uncertain, since in many PNe only one ion of a given n-capture
element has been detected. Furthermore, the atomic data governing the
ionization balance of these species are not well-determined, inhibiting the
derivation of accurate ionization corrections. We present initial results of a
program that addresses these challenges. Deep high resolution optical
spectroscopy of ~20 PNe has been performed to detect emission lines from
trans-iron species including Se, Br, Kr, Rb, and Xe. The optical spectral
region provides access to multiple ions of these elements, which reduces the
magnitude and importance of uncertainties in the ionization corrections. In
addition, experimental and theoretical efforts are providing determinations of
the photoionization cross-sections and recombination rate coefficients of Se,
Kr, and Xe ions. These new atomic data will make it possible to derive robust
ionization corrections for these elements. Together, our observational and
atomic data results will enable n-capture element abundances to be determined
with unprecedented accuracy in ionized nebulae.Comment: 6 pages, 6 figures, to appear in "The Origin of the Elements Heavier
than Fe", Sep 25-27, 2008, Turin, Italy, PASA, eds. John C. Lattanzio and M.
Lugar
Temporal correlation between malaria and rainfall in Sri Lanka
<p>Abstract</p> <p>Background</p> <p>Rainfall data have potential use for malaria prediction. However, the relationship between rainfall and the number of malaria cases is indirect and complex.</p> <p>Methods</p> <p>The statistical relationships between monthly malaria case count data series and monthly mean rainfall series (extracted from interpolated station data) over the period 1972 – 2005 in districts in Sri Lanka was explored in four analyses: cross-correlation; cross-correlation with pre-whitening; inter-annual; and seasonal inter-annual regression.</p> <p>Results</p> <p>For most districts, strong positive correlations were found for malaria time series lagging zero to three months behind rainfall, and negative correlations were found for malaria time series lagging four to nine months behind rainfall. However, analysis with pre-whitening showed that most of these correlations were spurious. Only for a few districts, weak positive (at lags zero and one) or weak negative (at lags two to six) correlations were found in pre-whitened series. Inter-annual analysis showed strong negative correlations between malaria and rainfall for a group of districts in the centre-west of the country. Seasonal inter-annual analysis showed that the effect of rainfall on malaria varied according to the season and geography.</p> <p>Conclusion</p> <p>Seasonally varying effects of rainfall on malaria case counts may explain weak overall cross-correlations found in pre-whitened series, and should be taken into account in malaria predictive models making use of rainfall as a covariate.</p
Controlled formation of weakly bound atomic negative ions by electron transfer from state-selected Rydberg atoms
Integrated vector management for malaria control
Integrated vector management (IVM) is defined as "a rational decision-making process for the optimal use of resources for vector control" and includes five key elements: 1) evidence-based decision-making, 2) integrated approaches 3), collaboration within the health sector and with other sectors, 4) advocacy, social mobilization, and legislation, and 5) capacity-building. In 2004, the WHO adopted IVM globally for the control of all vector-borne diseases. Important recent progress has been made in developing and promoting IVM for national malaria control programmes in Africa at a time when successful malaria control programmes are scaling-up with insecticide-treated nets (ITN) and/or indoor residual spraying (IRS) coverage. While interventions using only ITNs and/or IRS successfully reduce transmission intensity and the burden of malaria in many situations, it is not clear if these interventions alone will achieve those critical low levels that result in malaria elimination. Despite the successful employment of comprehensive integrated malaria control programmes, further strengthening of vector control components through IVM is relevant, especially during the "end-game" where control is successful and further efforts are required to go from low transmission situations to sustained local and country-wide malaria elimination. To meet this need and to ensure sustainability of control efforts, malaria control programmes should strengthen their capacity to use data for decision-making with respect to evaluation of current vector control programmes, employment of additional vector control tools in conjunction with ITN/IRS tactics, case-detection and treatment strategies, and determine how much and what types of vector control and interdisciplinary input are required to achieve malaria elimination. Similarly, on a global scale, there is a need for continued research to identify and evaluate new tools for vector control that can be integrated with existing biomedical strategies within national malaria control programmes. This review provides an overview of how IVM programmes are being implemented, and provides recommendations for further development of IVM to meet the goals of national malaria control programmes in Africa
Development of a new version of the Liverpool Malaria Model. I. Refining the parameter settings and mathematical formulation of basic processes based on a literature review
Evaluation of appendicitis risk prediction models in adults with suspected appendicitis
Background
Appendicitis is the most common general surgical emergency worldwide, but its diagnosis remains challenging. The aim of this study was to determine whether existing risk prediction models can reliably identify patients presenting to hospital in the UK with acute right iliac fossa (RIF) pain who are at low risk of appendicitis.
Methods
A systematic search was completed to identify all existing appendicitis risk prediction models. Models were validated using UK data from an international prospective cohort study that captured consecutive patients aged 16–45 years presenting to hospital with acute RIF in March to June 2017. The main outcome was best achievable model specificity (proportion of patients who did not have appendicitis correctly classified as low risk) whilst maintaining a failure rate below 5 per cent (proportion of patients identified as low risk who actually had appendicitis).
Results
Some 5345 patients across 154 UK hospitals were identified, of which two‐thirds (3613 of 5345, 67·6 per cent) were women. Women were more than twice as likely to undergo surgery with removal of a histologically normal appendix (272 of 964, 28·2 per cent) than men (120 of 993, 12·1 per cent) (relative risk 2·33, 95 per cent c.i. 1·92 to 2·84; P < 0·001). Of 15 validated risk prediction models, the Adult Appendicitis Score performed best (cut‐off score 8 or less, specificity 63·1 per cent, failure rate 3·7 per cent). The Appendicitis Inflammatory Response Score performed best for men (cut‐off score 2 or less, specificity 24·7 per cent, failure rate 2·4 per cent).
Conclusion
Women in the UK had a disproportionate risk of admission without surgical intervention and had high rates of normal appendicectomy. Risk prediction models to support shared decision‐making by identifying adults in the UK at low risk of appendicitis were identified
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