Atomic collisions involving positrons

In this short review we look at bound states, positron-atom scattering. positronium-atom scattering. positronium-positronium scattering, cold antihydrogen and annihilation. (c) 2005 Published by Elsevier B.V.

Total cross sections for transfer ionization in fast ion-helium collisions

The effects of electron correlation and second-order terms on theoretical total cross sections of transfer ionization in collisions of the helium atom with fast H+, He2+ and Li3+ ions are studied and reported. The total cross sections are calculated using highly correlated wavefunctions with expansion of the transition amplitude in the Born series through the second order. The results of these calculations are in sensible agreement with experimental data.

Ion-Atom/Argon - Calculation of ionization cross sections by fast ion impact for neutral target atoms ranging from hydrogen to argon

A FORTRAN 90 program is presented which calculates the total cross sections, and the electron energy spectra of the singly and doubly differential cross sections for the single target ionization of neutral atoms ranging from hydrogen up to and including argon. The code is applicable for the case of both high and low Z projectile impact in fast ion-atom collisions. The theoretical models provided for the program user are based on two quantum mechanical approximations which have proved to be very successful in the study of ionization in ion-atom collisions. These are the continuum-distorted-wave (CDW) and continuum-distorted-wave eikonal-initial-state (CDW-EIS) approximations. The codes presented here extend previously published. codes for single ionization of. target hydrogen [Crothers and McCartney, Comput. Phys. Commun. 72 (1992) 288], target helium [Nesbitt, O'Rourke and Crothers, Comput. Phys. Commun. 114 (1998) 385] and target atoms ranging from lithium to neon [O'Rourke, McSherry and Crothers, Comput. Phys. Commun. 131 (2000) 129]. Cross sections for all of these target atoms may be obtained as limiting cases from the present code. Title of program: ARGON Catalogue identifier: ADSE Program summary URL: http://cpc.cs.qub.ac.uk/cpc/summaries/ADSE Program obtainable from: CPC Program Library Queen's University of Belfast, N. Ireland Licensing provisions: none Computer for which the program is designed and others on which it is operable: Computers: Four by 200 MHz Pro Pentium Linux server, DEC Alpha 21164; Four by 400 MHz Pentium 2 Xeon 450 Linux server, IBM SP2 and SUN Enterprise 3500 Installations: Queen's University, Belfast Operating systems under which the program has been tested: Red-hat Linux 5.2, Digital UNIX Version 4.0d, AIX, Solaris SunOS 5.7 Compilers: PGI workstations, DEC CAMPUS Programming language used: FORTRAN 90 with MPI directives No. of bits in a word: 64, except on Linux servers 32 Number of processors used: any number Has the code been vectorized or parallelized? Parallelized using MPI No. of bytes in distributed program, including test data, etc.: 32 189 Distribution format: tar gzip file Keywords: Single ionization, cross sections, continuum-distorted-wave model, continuum- distorted-wave eikonal-initial-state model, target atoms, wave treatment Nature of physical problem: The code calculates total, and differential cross sections for the single ionization of target atoms ranging from hydrogen up to and including argon by both light and heavy ion impact. Method of solution: ARGON allows the user to calculate the cross sections using either the CDW or CDW-EIS [J. Phys. B 16 (1983) 3229] models within the wave treatment. Restrictions on the complexity of the program: Both the CDW and CDW-EIS models are two-state perturbative approximations. Typical running time: Times vary according to input data and number of processors. For one processor the test input data for double differential cross sections (40 points) took less than one second, whereas the test input for total cross sections (20 points) took 32 minutes. Unusual features of the program: none (C) 2003 Elsevier B.V All rights reserved.

Magnetically quantized continuum distorted-wave theory in atomic and molecular collisions

The continuum distorted-wave eikonal initial-state (CDW-EIS) theory of Crothers and McCann (J Phys B 1983, 16, 3229) used to describe ionization in ion-atom collisions is generalized (G) to GCDW-EIS to incorporate the azimuthal angle dependence of each CDW in the final-state wave function. This is accomplished by the analytic continuation of hydrogenic-like wave functions from below to above threshold, using parabolic coordinates and quantum numbers including magnetic quantum numbers, thus providing a more complete set of states. At impact energies lower than 25 keVu(-1), the total ionization cross-section falls off, with decreasing energy, too quickly in comparison with experimental data. The idea behind and motivation for the GCDW-EIS model is to improve the theory with respect to experiment by including contributions from nonzero magnetic quantum numbers. We also therefore incidentally provide a new derivation of the theory of continuum distorted waves for zero magnetic quantum numbers while simultaneously generalizing it. (C) 2004 Wiley Periodicals, Inc.

Atomic oxygen surface loss coefficient measurements in a capacitive/inductive radio-frequency plasma

Spatially resolved measurements of the atomic oxygen densities close to a sample surface in a dual mode (capacitive/inductive) rf plasma are used to measure the atomic oxygen surface loss coefficient beta on stainless steel and aluminum substrates, silicon and silicon dioxide wafers, and on polypropylene samples. beta is found to be particularly sensitive to the gas pressure for both operating modes. It is concluded that this is due to the effect of changing atom and ion flux to the surface. (C) 2002 American Institute of Physics.

Monte Carlo simulation of cluster growth in surface defects induced by the tip of a scanning tunnelling microscope

First steps are taken to model the electrochemical deposition of metals in nanometer-sized cavities. In the present work, the electrochemical deposition of Cu atoms in nanometer-sized holes dug on Au(111) is investigated through Monte Carlo simulations using the embedded atom method to represent particle interactions. By sweeping the chemical potential of Cu, a cluster is allowed to grow within the hole rising four atomic layers above the surface. Its lateral extension remains confined to the area defined by the borders of the original defect. (C) 2004 Elsevier B.V. All rights reserved.

Resolution of an ancient surface science anomaly: Work function change induced by N adsorption on W{100}

For many decades it has been assumed that an adsorbate centered above a metal surface and with a net negative charge should increase the work function of the surface. However, despite their electronegativity, N adatoms on W{100} cause a significant work function decrease. Here we present a resolution of this anomaly. Using density functional theory, we demonstrate that while the N atom carries a negative charge, of overriding importance is a reduction in the surface overspill electron density into the vacuum, when that charge is engaged in bonding to the adatom. This novel interpretation is fundamentally important in the general understanding of work function changes induced by atomic adsorbates.

Changes in surface stress caused by the adsorption of an epitaxial metal monolayer

The adsorption of a metal monolayer on a foreign substrate generates a change in the surface stress. We calculate this change for a number of substrate/adsorbate systems using the embedded-atom method. The results are compared with those obtained from a continuum model. A cycle, in which the stretching of a substrate/adsorbate system is decomposed into several steps, helps in understanding the numerical results. (C) 2000 Elsevier Science B.V. All rights reserved.

COLREGs-based collision avoidance strategies for unmanned surface vehicles

The aim of this paper is to report the preliminary development of an automatic collision avoidance technique for unmanned marine craft based on standardised rules, COLREGs, defined by the International Maritime Organisation. It is noted that all marine surface vessels are required to adhere to COLREGs at all times in order to minimise or eliminate the risk of collisions. The approach presented is essentially a reactive path planning algorithm which provides feedback to the autopilot of an unmanned vessel or the human captain of a manned ship for steering the craft safely. The proposed strategy consists of waypoint guidance by line-of-sight coupled with a manual biasing scheme. This is applied to the dynamic model of an unmanned surface vehicle. A simple PID autopilot is incorporated to ensure that the vessel adheres to the generated seaway. It is shown through simulations that the resulting scheme is able to generate viable trajectories in the presence of both stationary and dynamic obstacles. Rules 8 and 14 of the COLREGs, which apply to the amount of manoeuvre and to a head-on scenario respectively are simulated. A comparison is also made with an offline or deliberative grid-based path planning algorithm which has been modified to generate COLREGs-compliant routes.

A Review on Improving the Autonomy of Unmanned Surface Vehicles through Intelligent Collision Avoidance Manoeuvres

In recent years unmanned vehicles have grown in popularity, with an ever increasing number of applications in industry, the military and research within air, ground and marine domains. In particular, the challenges posed by unmanned marine vehicles in order to increase the level of autonomy include automatic obstacle avoidance and conformance with the Rules of the Road when navigating in the presence of other maritime traffic. The USV Master Plan which has been established for the US Navy outlines a list of objectives for improving autonomy in order to increase mission diversity and reduce the amount of supervisory intervention. This paper addresses the specific development needs based on notable research carried out to date, primarily with regard to navigation, guidance, control and motion planning. The integration of the International Regulations for Avoiding Collisions at Sea within the obstacle avoidance protocols seeks to prevent maritime accidents attributed to human error. The addition of these critical safety measures may be key to a future growth in demand for USVs, as they serve to pave the way for establishing legal policies for unmanned vessels.

Quantitative structure-toxicity relationships for chlorophenols to bioluminescent lux-marked bacteria using atom-based semi-empirical molecular-orbital descriptors

Literature data on the toxicity of chlorophenols for three luminescent bacteria (Vibrio fischeri, and the lux-marked Pseudomonas fluorescens 10586s pUCD607 and Burkholderia spp. RASC c2 (Tn4431)) have been analyzed in relation to a set of computed molecular physico-chemical properties. The quantitative structure-toxicity relationships of the compounds in each species showed marked differences when based upon semi-empirical molecular-orbital molecular and atom based properties. For mono-, di- and tri-chlorophenols multiple linear regression analysis of V. fischeri toxicity showed a good correlation with the solvent accessible surface area and the charge on the oxygen atom. This correlation successfully predicted the toxicity of the heavily chlorinated phenols, suggesting in V. fischeri only one overall mechanism is present for all chlorophenols. Good correlations were also found for RASC c2 with molecular properties, such as the surface area and the nucleophilic super-delocalizability of the oxygen. In contrast the best QSTR for P. fluorescens contained the 2nd order connectivity index and ELUMO suggesting a different, more reactive mechanism. Cross-species correlations were examined, and between V. fischeri and RASC c2 the inclusion of the minimum value of the nucleophilic susceptibility on the ring carbons produced good results. Poorer correlations were found with P. fluorescens highlighting the relative similarity of V. fischeri and RASC c2, in contrast to that of P. fluorescens.