1,245 research outputs found
Density-functional-based predictions of Raman and IR spectra for small Si clusters
We have used a density-functional-based approach to study the response of silicon clusters to applied electric fields. For the dynamical response, we have calculated the Raman activities and infrared (IR) intensities for all of the vibrational modes of several clusters (SiN with N=3-8, 10, 13, 20, and 21) using the local density approximation (LDA). For the smaller clusters (N=3-8) our results are in good agreement with previous quantum-chemical calculations and experimental measurements, establishing that LDA-based IR and Raman data can be used in conjunction with measured spectra to determine the structure of clusters observed in experiment. To illustrate the potential of the method for larger clusters, we present calculated IR and Raman data for two low-energy isomers of Si10 and for the lowest-energy structure of Si13 found to date. For the static response, we compare our calculated polarizabilities for N=10, 13, 20, and 21 to recent experimental measurements. The calculated results are in rough agreement with experiment, but show less variation with cluster size than the measurements. Taken together, our results show that LDA calculations can offer a powerful means for establishing the structures of experimentally fabricated clusters and nanoscale systems
Low energy magnetic excitations of the Mn_{12}-acetate spin cluster observed by neutron scattering
We performed high resolution diffraction and inelastic neutron scattering
measurements of Mn_{12}-acetate. Using a very high energy resolution, we could
separate the energy levels corresponding to the splitting of the lowest S
multiplet. Data were analyzed within a single spin model (S=10 ground state),
using a spin Hamiltonian with parameters up to 4^{th} order.
The non regular spacing of the transition energies unambiguously shows the
presence of high order terms in the anisotropy (D= -0.457(2) cm^{-1}, B_4^0 =
-2.33(4) 10^{-5}cm^{-1}).
The relative intensity of the lowest energy peaks is very sensitive to the
small transverse term, supposed to be mainly responsible for quantum tunneling.
This allows an accurate determination of this term in zero magnetic field
(B_4^4 = \pm 3.0(5) 10^{-5} cm^{-1}). The neutron results are discussed in view
of recent experiments and theories.Comment: 4 pages ? 3 figures, submitted to Physical Review Lette
Non-Compositional Term Dependence for Information Retrieval
Modelling term dependence in IR aims to identify co-occurring terms that are
too heavily dependent on each other to be treated as a bag of words, and to
adapt the indexing and ranking accordingly. Dependent terms are predominantly
identified using lexical frequency statistics, assuming that (a) if terms
co-occur often enough in some corpus, they are semantically dependent; (b) the
more often they co-occur, the more semantically dependent they are. This
assumption is not always correct: the frequency of co-occurring terms can be
separate from the strength of their semantic dependence. E.g. "red tape" might
be overall less frequent than "tape measure" in some corpus, but this does not
mean that "red"+"tape" are less dependent than "tape"+"measure". This is
especially the case for non-compositional phrases, i.e. phrases whose meaning
cannot be composed from the individual meanings of their terms (such as the
phrase "red tape" meaning bureaucracy). Motivated by this lack of distinction
between the frequency and strength of term dependence in IR, we present a
principled approach for handling term dependence in queries, using both lexical
frequency and semantic evidence. We focus on non-compositional phrases,
extending a recent unsupervised model for their detection [21] to IR. Our
approach, integrated into ranking using Markov Random Fields [31], yields
effectiveness gains over competitive TREC baselines, showing that there is
still room for improvement in the very well-studied area of term dependence in
IR
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The Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) Mission: Design, Execution, and First Results
The NASA Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) mission was conducted in two 3-week deployments based in Alaska (April 2008) and western Canada (June–July 2008). Its goal was to better understand the factors driving current changes in Arctic atmospheric composition and climate, including (1) influx of mid-latitude pollution, (2) boreal forest fires, (3) aerosol radiative forcing, and (4) chemical processes. The June–July deployment was preceded by one week of flights over California (ARCTAS-CARB) focused on (1) improving state emission inventories for greenhouse gases and aerosols, (2) providing observations to test and improve models of ozone and aerosol pollution. ARCTAS involved three aircraft: a DC-8 with a detailed chemical payload, a P-3 with an extensive aerosol and radiometric payload, and a B-200 with aerosol remote sensing instrumentation. The aircraft data augmented satellite observations of Arctic atmospheric composition, in particular from the NASA A-Train. The spring phase (ARCTAS-A) revealed pervasive Asian pollution throughout the Arctic as well as significant European pollution below 2 km. Unusually large Siberian fires in April 2008 caused high concentrations of carbonaceous aerosols and also affected ozone. Satellite observations of BrO column hotspots were found not to be related to Arctic boundary layer events but instead to tropopause depressions, suggesting the presence of elevated inorganic bromine (5–10 pptv) in the lower stratosphere. Fresh fire plumes from Canada and California sampled during the summer phase (ARCTAS-B) indicated low emission factors from the fires, rapid conversion of to PAN, no significant secondary aerosol production, and no significant ozone enhancements except when mixed with urban pollution.Engineering and Applied Science
Variational Hilbert space truncation approach to quantum Heisenberg antiferromagnets on frustrated clusters
We study the spin- Heisenberg antiferromagnet on a series of
finite-size clusters with features inspired by the fullerenes. Frustration due
to the presence of pentagonal rings makes such structures challenging in the
context of quantum Monte-Carlo methods. We use an exact diagonalization
approach combined with a truncation method in which only the most important
basis states of the Hilbert space are retained. We describe an efficient
variational method for finding an optimal truncation of a given size which
minimizes the error in the ground state energy. Ground state energies and
spin-spin correlations are obtained for clusters with up to thirty-two sites
without the need to restrict the symmetry of the structures. The results are
compared to full-space calculations and to unfrustrated structures based on the
honeycomb lattice.Comment: 22 pages and 12 Postscript figure
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Ophrys fusca and Ophrys dyris (Orchidaceae) – constancy of tetraploidy amongst populations in Central Portugal
Ophrys is amongst the best known orchid genera and is an established system for the study of pollinatormediated
floral evolution. Two species, Ophrys fusca s.l. and Ophrys dyris (= O. omegaifera subsp. dyris) belonging to Ophrys section Pseudophrys are the focus of this study. In the context of an integrative study of morphological and genetic diversity of O. fusca and O. dyris, genome size (GS) and cytotype diversity were surveyed from Portuguese populations. Flow cytometry methods were used to assess GS, and subsequently determine the ploidy level of 67 specimens, including the species and putative hybrids. Cytotypes were also confirmed based on chromosome counts from the roots of two specimens, one of
each species. Constancy of nuclear DNA content (1C = 11.19 pg) and ploidy level (2n =4x = 72, 74) was
documented among all the individuals analysed. Implications are considered, in terms of interpreting the
origin and predicting the persistence of putative hybrids
‘Everyone should do it’: Client experience of a 12-week dialectical behaviour therapy group programme – An interpretative phenomenological analysis
Objective: There is a dearth of practice-based evidence of adapted or ‘DBTinformed’
transdiagnostic models, which could provide services and
clinicians with information of what works and for whom, in which
settings. This paper aims to bridge this gap by exploring the client
experience of a 12-week transdiagnostic dialectical behaviour therapy
(DBT) group programme in a private psychiatric hospital. Method: Five
participants with varied clinical diagnoses and previous therapeutic
experiences were interviewed following completion of one or more of the
same adapted DBT programme, comprising of the standard four modules
over 12 weeks, including a weekly skills group and 1:1 therapy.
Interpretative phenomenological analysis (IPA) was applied to give voice
to the clients’ lived experience of the group. Results: Three master themes
were identified: ‘Pre DBT: Crisis & Desperation’; ‘In-session: Belonging’;
and ‘The Real World: Living’, each characterised by four sub-themes,
highlighting helpful and hindering factors of clients’ current and previous
therapeutic experiences. Conclusion: Overall this version of DBT in a
transdiagnostic setting was experienced as helpful and positive by
participants; main outcomes included being able to build a life worth
living, feel hope and joy, build DBT skills into a lifestyle, and develop
reflective practice. Implications for clinical practice, service delivery and
policy are also discussed. The article aims to provide clinicians with
practice-based evidence to inform the delivery of DBT as well as
supporting the case for the use of DBT with various disorders, thus paving
the way for future research in this area
Variations in the slope of the psychometric functions for speech intelligibility: a systematic survey
Although many studies have looked at the effects of different listening conditions on the intelligibility of speech, their analyses have often concentrated on changes to a single value on the psychometric function, namely, the threshold. Far less commonly has the slope of the psychometric function, that is, the rate at which intelligibility changes with level, been considered. The slope of the function is crucial because it is the slope, rather than the threshold, that determines the improvement in intelligibility caused by any given improvement in signal-to-noise ratio by, for instance, a hearing aid. The aim of the current study was to systematically survey and reanalyze the psychometric function data available in the literature in an attempt to quantify the range of slope changes across studies and to identify listening conditions that affect the slope of the psychometric function. The data for 885 individual psychometric functions, taken from 139 different studies, were fitted with a common logistic equation from which the slope was calculated. Large variations in slope across studies were found, with slope values ranging from as shallow as 1% per dB to as steep as 44% per dB (median = 6.6% per dB), suggesting that the perceptual benefit offered by an improvement in signal-to-noise ratio depends greatly on listening environment. The type and number of maskers used were found to be major factors on the value of the slope of the psychometric function while other minor effects of target predictability, target corpus, and target/masker similarity were also found
Theoretical Study of Cubic Structures Based on Fullerene Carbon Clusters: CC and (C
We study a new hypothetical form of solid carbon \csc, with a unit cell which
is composed of the \cs \ fullerene cluster and an additional single carbon atom
arranged in the zincblende structure. Using {\it ab initio} calculations, we
show that this new form of solid carbon has lower energy than hyperdiamond, the
recently proposed form composed of \cs \ units in the diamond structure. To
understand the bonding character of of these cluster-based solids, we analyze
the electronic structure of \csc \ and of hyperdiamond and compare them to the
electronic states of crystalline cubic diamond.Comment: 15 pages, latex, no figure
Importance of Correlation Effects on Magnetic Anisotropy in Fe and Ni
We calculate magnetic anisotropy energy of Fe and Ni by taking into account
the effects of strong electronic correlations, spin-orbit coupling, and
non-collinearity of intra-atomic magnetization. The LDA+U method is used and
its equivalence to dynamical mean-field theory in the static limit is
emphasized. Both experimental magnitude of MAE and direction of magnetization
are predicted correctly near U=4 eV for Ni and U=3.5 eV for Fe. Correlations
modify one-electron spectra which are now in better agreement with experiments.Comment: 4 pages, 2 figure
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