Calculations of Potential Energy Surfaces Using Monte Carlo Configuration Interaction

We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI potential energy curve can be calculated to relatively good accuracy, as quantified using the non-parallelity error, using only a very small fraction of the FCI space. In most cases the potential curve is of better accuracy than its constituent single-point energies. We finally test the MCCI program on systems with basis sets beyond full configuration interaction: a lattice of fifty hydrogen atoms and ethylene. The results for ethylene agree fairly well with other computational work while for the lattice of fifty hydrogens we find that the fraction of the full configuration interaction space we were able to consider appears to be too small as, although some qualitative features are reproduced, the potential curve is less accurate.Comment: 14 pages, 22 figure

Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities

The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the quadrupole of the nitrogen molecule and of BH. An octupole of methane is also calculated. We consider experimental geometries and also stretched bonds. We show that these non-variational quantities may be found to relatively good accuracy when compared with FCI results, yet using only a small fraction of the full configuration interaction space. MCCI results in the aug-cc-pVDZ basis are seen to generally have reasonably good agreement with experiment. We also investigate the performance of MCCI when applied to ionisation energies and electron affinities of atoms in an aug-cc-pVQZ basis. We compare the MCCI results with full configuration-interaction quantum Monte Carlo [3,4] and `exact' non-relativistic results [3,4]. We show that MCCI could be a useful alternative for the calculation of atomic ionisation energies however electron affinities appear much more challenging for MCCI. Due to the small magnitude of the electron affinities their percentage errors can be high, but with regards to absolute errors MCCI performs similarly for ionisation energies and electron affinities.Comment: 12 pages, 20 figure

Influences on the fraction of hydrophobic and hydrophilic black carbon in the atmosphere

Black carbon (BC) is a short term climate forcer that directly warms the atmosphere, slows convection, and hinders quantification of the effect of greenhouse gases on climate change. The atmospheric lifetime of BC particles with respect to nucleation scavenging in clouds is controlled by their ability to serve as cloud condensation nuclei (CCN). To serve as CCN under typical conditions, hydrophobic BC particles must acquire hygroscopic coatings. However, the quantitative relationship between coatings and hygroscopic properties for ambient BC particles is not known nor is the time scale for hydrophobic-to-hydrophilic conversion. Here we introduce a method for measuring the hygroscopicity of externally and internally mixed BC particles by coupling a single particle soot photometer with a humidified tandem differential mobility analyzer. We test this technique using uncoated and coated laboratory generated model BC compounds and apply it to characterize the hygroscopicity distribution of ambient BC particles. From these data we derive that the observed number fraction of BC that is CCN active at 0.2% supersaturation is generally low in an urban area near sources and that it varies with the trajectory of the airmass. We anticipate that our method can be combined with measures of air parcel physical and photochemical age to provide the first quantitative estimates for characterizing hydrophobic-to-hydrophilic conversion rates in the atmosphere.Peer reviewe

Low-speed wind-tunnel tests of an advanced eight-bladed propeller

As part of a research program on advanced turboprop aircraft aerodynamics, a low-speed wind-tunnel investigation was conducted to document the basic performance and force and moment characteristics of an advanced eight-bladed propeller. The results show that in addition to the normal force and pitching moment produced by the propeller/nacelle combination at angle of attack, a significant side force and yawing moment are also produced. Furthermore, it is shown that for test conditions wherein compressibility effects can be ignored, accurate simulation of propeller performance and flow fields can be achieved by matching the nondimensional power loading of the model propeller to that of the full-scale propeller

Solvable senescence model with positive mutations

We build upon our previous analytical results for the Penna model of senescence to include positive mutations. We investigate whether a small but non-zero positive mutation rate gives qualitatively different results to the traditional Penna model in which no positive mutations are considered. We find that the high-lifespan tail of the distribution is radically changed in structure, but that there is not much effect on the bulk of the population. Th e mortality plateau that we found previously for a stochastic generalization of the Penna model is stable to a small positive mutation rate.Comment: 3 figure

Monitoring and Discovering X-ray Pulsars in the Small Magellanic Cloud

Regular monitoring of the SMC with RXTE has revealed a huge number of X-ray pulsars. Together with discoveries from other satellites at least 45 SMC pulsars are now known. One of these sources, a pulsar with a period of approximately 7.8 seconds, was first detected in early 2002 and since discovery it has been found to be in outburst nine times. The outburst pattern clearly shows a period of 45.1 +/- 0.4 d which is thought to be the orbital period of this system. Candidate outburst periods have also been obtained for nine other pulsars and continued monitoring will enable us to confirm these. This large number of pulsars, all located at approximately the same distance, enables a wealth of comparative studies. In addition, the large number of pulsars found (which vastly exceeds the number expected simply by scaling the relative mass of the SMC and the Galaxy) reveals the recent star formation history of the SMC which has been influenced by encounters with both the LMC and the Galaxy.Comment: 5 pages, 4 figures, AIP conference proceedings format. Contribution to "X-ray Timing 2003: Rossi and Beyond." meeting held in Cambridge, MA, November, 200

The XMM-Newton survey of the Small Magellanic Cloud: The X-ray point-source catalogue

Local-Group galaxies provide access to samples of X-ray source populations of whole galaxies. The XMM-Newton survey of the Small Magellanic Cloud (SMC) completely covers the bar and eastern wing with a 5.6 deg^2 area in the (0.2-12.0) keV band. To characterise the X-ray sources in the SMC field, we created a catalogue of point sources and sources with moderate extent. Sources with high extent (>40") have been presented in a companion paper. We searched for point sources in the EPIC images using sliding-box and maximum-likelihood techniques and classified the sources using hardness ratios, X-ray variability, and their multi-wavelength properties. The catalogue comprises 3053 unique X-ray sources with a median position uncertainty of 1.3" down to a flux limit for point sources of ~10^-14 erg cm^-2 s^-1 in the (0.2-4.5) keV band, corresponding to 5x10^33 erg s^-1 for sources in the SMC. We discuss statistical properties, like the spatial distribution, X-ray colour diagrams, luminosity functions, and time variability. We identified 49 SMC high-mass X-ray binaries (HMXB), four super-soft X-ray sources (SSS), 34 foreground stars, and 72 active galactic nuclei (AGN) behind the SMC. In addition, we found candidates for SMC HMXBs (45) and faint SSSs (8) as well as AGN (2092) and galaxy clusters (13). We present the most up-to-date catalogue of the X-ray source population in the SMC field. In particular, the known population of X-ray binaries is greatly increased. We find that the bright-end slope of the luminosity function of Be/X-ray binaries significantly deviates from the expected universal high-mass X-ray binary luminosity function.Comment: 32 pages, 18 figures, accepted for publication in A&A, catalog will be available at CD

INTEGRAL deep observations of the Small Magellanic Cloud

Deep observations of the Small Magellanic Cloud (SMC) and region were carried out in the hard X-ray band by the INTEGRAL observatory in 2008-2009. The field of view of the instrument permitted simultaneous coverage of the entire SMC and the eastern end of the Magellanic Bridge. In total, INTEGRAL detected seven sources in the SMC and five in the Magellanic Bridge; the majority of the sources were previously unknown systems. Several of the new sources were detected undergoing bright X- ray outbursts and all the sources exhibited transient behaviour except the supergiant system SMC X-1. They are all thought to be High Mass X-ray Binary (HMXB) systems in which the compact object is a neutron star.Comment: 7 pages, 10 figures Accepted for publication in MNRA