Analytical Hartree-Fock gradients for periodic systems

We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.Comment: accepted by International Journal of Quantum Chemistr

Person-related and Treatment-related Barriers to Alcohol Treatment

Treatment underutilization by persons with alcohol use disorder is well-documented. This study examined barriers to treatment at the latter stages of the treatment-seeking process, which was conceptualized as recognizing the problem, deciding that change is necessary, deciding that professional help is required, and seeking care. All participants identified themselves as having a drinking problem that was severe enough to warrant treatment. Differences between those who had (Treatment Seekers) and those who had not (Comparison Controls) sought treatment were evaluated, including the experience of person-related (e.g., shame) and treatment-related (e.g., cost) barriers. Person-related barriers were more commonly endorsed by both groups than treatment-related barriers. Comparison Controls were more likely to endorse both types of barriers, especially the preference for handling the problem without treatment. Treatment-related barriers were less relevant than person-related barriers at the latter stage of help seeking. The significance of barriers endured after accounting for other differences, such as drinking-related negative consequences. Treatment implications are discussed

Anatomical pathways for auditory memory II: information from rostral superior temporal gyrus to dorsolateral temporal pole and medial temporal cortex

Auditory recognition memory in non-human primates differs from recognition memory in other sensory systems. Monkeys learn the rule for visual and tactile delayed matching-to-sample within a few sessions, and then show one-trial recognition memory lasting 10–20 min. In contrast, monkeys require hundreds of sessions to master the rule for auditory recognition, and then show retention lasting no longer than 30–40 s. Moreover, unlike the severe effects of rhinal lesions on visual memory, such lesions have no effect on the monkeys' auditory memory performance. The anatomical pathways for auditory memory may differ from those in vision. Long-term visual recognition memory requires anatomical connections from the visual association area TE with areas 35 and 36 of the perirhinal cortex (PRC). We examined whether there is a similar anatomical route for auditory processing, or that poor auditory recognition memory may reflect the lack of such a pathway. Our hypothesis is that an auditory pathway for recognition memory originates in the higher order processing areas of the rostral superior temporal gyrus (rSTG), and then connects via the dorsolateral temporal pole to access the rhinal cortex of the medial temporal lobe. To test this, we placed retrograde (3% FB and 2% DY) and anterograde (10% BDA 10,000 mW) tracer injections in rSTG and the dorsolateral area 38DL of the temporal pole. Results showed that area 38DL receives dense projections from auditory association areas Ts1, TAa, TPO of the rSTG, from the rostral parabelt and, to a lesser extent, from areas Ts2-3 and PGa. In turn, area 38DL projects densely to area 35 of PRC, entorhinal cortex (EC), and to areas TH/TF of the posterior parahippocampal cortex. Significantly, this projection avoids most of area 36r/c of PRC. This anatomical arrangement may contribute to our understanding of the poor auditory memory of rhesus monkeys

The Finite Size Error in Many-body Simulations with long-Ranged Interactions

We discuss the origin of the finite size error of the energy in many-body simulation of systems of charged particles and we propose a correction based on the random phase approximation at long wave lengths. The correction comes from contributions mainly determined by the organized collective oscillations of the interacting system. Finite size corrections, both on kinetic and potential energy, can be calculated within a single simulation. Results are presented for the electron gas and silicon.Comment: 4 pages, 4 figures, submitted to PRL; corrected typo

Optimal Extraction of Fibre Optic Spectroscopy

We report an optimal extraction methodology, for the reduction of multi-object fibre spectroscopy data, operating in the regime of tightly packed (and hence significantly overlapping) fibre profiles. The routine minimises crosstalk between adjacent fibres and statistically weights the extraction to reduce noise. As an example of the process we use simulations of the numerous modes of operation of the AAOmega fibre spectrograph and observational data from the SPIRAL Integral Field Unit at the Anglo-Australian Telescope.Comment: Accepted for publication in PAS

The Effects of High Liquid Water Content on Thunderstorm Charging

Charge transfer to a riming graupel target during interactions with ice crystals has been investigated in the laboratory. When liquid water contents sufficiently high to cause wet growth are achieved, the charge transfer falls to values which are insignificant to thunderstorm electrification. The implications of this null result to a recent analysis of thunderstorm-charging processes by Wiliams et al. (1991) are discussed

Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part A): tropospheric degradation of non-aromatic volatile organic compounds

Kinetic and mechanistic data relevant to the tropospheric degradation of volatile organic compounds (VOC), and the production of secondary pollutants, have previously been used to define a protocol which underpinned the construction of a near-explicit Master Chemical Mechanism. In this paper, an update to the previous protocol is presented, which has been used to define degradation schemes for 107 non-aromatic VOC as part of version 3 of the Master Chemical Mechanism (MCM v3). The treatment of 18 aromatic VOC is described in a companion paper. The protocol is divided into a series of subsections describing initiation reactions, the reactions of the radical intermediates and the further degradation of first and subsequent generation products. Emphasis is placed on updating the previous information, and outlining the methodology which is specifically applicable to VOC not considered previously (e.g. <font face='Symbol' >a</font>- and <font face='Symbol' >b</font>-pinene). The present protocol aims to take into consideration work available in the open literature up to the beginning of 2001, and some other studies known by the authors which were under review at the time. Application of MCM v3 in appropriate box models indicates that the representation of isoprene degradation provides a good description of the speciated distribution of oxygenated organic products observed in reported field studies where isoprene was the dominant emitted hydrocarbon, and that the <font face='Symbol' >a</font>-pinene degradation chemistry provides a good description of the time dependence of key gas phase species in <font face='Symbol' >a</font>-pinene/NO_X photo-oxidation experiments carried out in the European Photoreactor (EUPHORE). Photochemical Ozone Creation Potentials (POCP) have been calculated for the 106 non-aromatic non-methane VOC in MCM v3 for idealised conditions appropriate to north-west Europe, using a photochemical trajectory model. The POCP values provide a measure of the relative ozone forming abilities of the VOC. Where applicable, the values are compared with those calculated with previous versions of the MCM

Geomorphic evidence for ancient seas on Mars

Geomorphic evidence is presented for ancient seas on Mars. Several features, similar to terrestrial lacustrine and coastal features, were identified along the northern plains periphery from Viking images. The nature of these features argues for formation in a predominantly liquid, shallow body of standing water. Such a shallow sea would require either relatively rapid development of shoreline morphologies or a warmer than present climate at the time of outflow channel formation