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A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)

Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2 sigma+ to 2 pi as the chain is extended. For C4H, the 2 sigma+ state was found to lie only 72 cm-1 below the 2 pi state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.

NASA Discipline Exobiology

Ab initio study of C + H3+ reactions

The reaction C + H3+ --> CH(+) + H2 is frequently used in models of dense interstellar cloud chemistry with the assumption that it is fast, i.e. there are no potential energy barriers inhibiting it. Ab initio molecular orbital study of the triplet CH3+ potential energy surface (triplet because the reactant carbon atom is a ground state triplet) supports this hypothesis. The reaction product is 3 pi CH+; the reaction is to exothermic even though the product is not in its electronic ground state. No path has been found on the potential energy surface for C + H3+ --> CH2(+) + H reaction.

NASA Discipline Exobiology

A heterogeneous computing environment for simulating astrophysical fluid flows

In the Concurrent Computing Laboratory in the Department of Physics and Astronomy at Louisiana State University we have constructed a heterogeneous computing environment that permits us to routinely simulate complicated three-dimensional fluid flows and to readily visualize the results of each simulation via three-dimensional animation sequences. An 8192-node MasPar MP-1 computer with 0.5 GBytes of RAM provides 250 MFlops of execution speed for our fluid flow simulations. Utilizing the parallel virtual machine (PVM) language, at periodic intervals data is automatically transferred from the MP-1 to a cluster of workstations where individual three-dimensional images are rendered for inclusion in a single animation sequence. Work is underway to replace executions on the MP-1 with simulations performed on the 512-node CM-5 at NCSA and to simultaneously gain access to more potent volume rendering workstations.

Cazes, J.

Automated radio astronomy operations

The improvements in using a computer to drive a DSN 64-meter antenna are described. The development is used to simplify operation, improve antenna safety, reduce antenna wear, present the abuse of antenna by misoperation, increase quantity and quality of data gathered, and give users a greater choice of automatic operations.

Livermore, R. W.

Computing and data processing

The applications of computers and data processing to astronomy are discussed. Among the topics covered are the emerging national information infrastructure, workstations and supercomputers, supertelescopes, digital astronomy, astrophysics in a numerical laboratory, community software, archiving of ground-based observations, dynamical simulations of complex systems, plasma astrophysics, and the remote control of fourth dimension supercomputers.

Smarr, Larry

Generating Mosaics of Astronomical Images

"Montage" is the name of a service of the National Virtual Observatory (NVO), and of software being developed to implement the service via the World Wide Web. Montage generates science-grade custom mosaics of astronomical images on demand from input files that comply with the Flexible Image Transport System (FITS) standard and contain image data registered on projections that comply with the World Coordinate System (WCS) standards. "Science-grade" in this context signifies that terrestrial and instrumental features are removed from images in a way that can be described quantitatively. "Custom" refers to user-specified parameters of projection, coordinates, size, rotation, and spatial sampling. The greatest value of Montage is expected to lie in its ability to analyze images at multiple wavelengths, delivering them on a common projection, coordinate system, and spatial sampling, and thereby enabling further analysis as though they were part of a single, multi-wavelength image. Montage will be deployed as a computation-intensive service through existing astronomy portals and other Web sites. It will be integrated into the emerging NVO architecture and will be executed on the TeraGrid. The Montage software will also be portable and publicly available.

Bergou, Attila

Grist : grid-based data mining for astronomy

The Grist project is developing a grid-technology based system as a research environment for astronomy with massive and complex datasets. This knowledge extraction system will consist of a library of distributed grid services controlled by a workflow system, compliant with standards emerging from the grid computing, web services, and virtual observatory communities. This new technology is being used to find high redshift quasars, study peculiar variable objects, search for transients in real time, and fit SDSS QSO spectra to measure black hole masses. Grist services are also a component of the 'hyperatlas' project to serve high-resolution multi-wavelength imagery over the Internet. In support of these science and outreach objectives, the Grist framework will provide the enabling fabric to tie together distributed grid services in the areas of data access, federation, mining, subsetting, source extraction, image mosaicking, statistics, and visualization.

grid computing

White paper on science operations

Major changes are taking place in the way astronomy gets done. There are continuing advances in observational capabilities across the frequency spectrum, involving both ground-based and space-based facilities. There is also very rapid evolution of relevant computing and data management technologies. However, although the new technologies are filtering in to the astronomy community, and astronomers are looking at their computing needs in new ways, there is little coordination or coherent policy. Furthermore, although there is great awareness of the evolving technologies in the arena of operations, much of the existing operations infrastructure is ill-suited to take advantage of them. Astronomy, especially space astronomy, has often been at the cutting edge of computer use in data reduction and image analysis, but has been somewhat removed from advanced applications in operations, which have tended to be implemented by industry rather than by the end-user scientists. The purpose of this paper is threefold. First, we briefly review the background and general status of astronomy-related computing. Second, we make recommendations in three areas: data analysis; operations (directed primarily to NASA-related activities); and issues of management and policy, believing that these must be addressed to enable technological progress and to proceed through the next decade. Finally, we recommend specific NASA-related work as part of the Astrotech-21 plans, to enable better science operations in the operations of the Great Observatories and in the lunar outpost era.

Schreier, Ethan J.

Definitive orbit determination for the HEAO-2 spacecraft

Precise ephemerides for the High Energy Astronomy Observatory-2 (HEAO-2) were computed to assist in the Charles Stark Draper Laboratory development of an onboard orbit determination technique. Weighted least-squares, batch orbit solutions were calculated using a high-precision earth gravity model and an approximate model for intermittent spacecraft thrusting. With these improvements, orbit solution consistencies at the 50- to 100-meter level were attained using the Goddard Trajectory Determination System and NASA S-band tracking data.

Smith, R. L.

Thermal systems analysis for the Space Infrared Telescope Facility dewar

Thermal systems analysis models were used to design SFHe cooled dewar for the Space Infrared Telescope Facility (SIRTF), a 1 m class cryogenically cooled observatory for IR astronomy. The models are capable of computing both the heat leaks into the dewar and the operating temperature of a SFHe tank. The models are aimed at predicting the ability of the SIRTF cryogenic system to satisfy a five-year mission lifetime requirement and maintain the SFHe tank operating temperature of 1.25 K to provide sufficient cooling for science instruments and the optical system. The thermal models are very detailed and very fast with a typical steady state run of about 20 sec on a VAX minicomputer.

Bhandari, Pradeep

Why HOC+ is detectable in interstellar clouds: the rate of the reaction between HOC+ and H2

The recent confirmation by Ziurys and Apponi of the detection of HOC+ toward Sgr B2 (OH), and their identification of the ion in Orion-KL and several other sources show that HOC+ is far more abundant than predicted by previous ion-molecule models. In these models, the reaction HOC(+) + H2 --> HCO(+) + H2 is assumed to rapidly destroy HOC+, based on the results of a prior calculation. We have recalculated the rate of this reaction as a function of temperature using a new ab initio potential surface and a phase space approach to the dynamics which includes tunneling. The newly calculated rate is small (< or = 1 x 10(-10) cm3 s-1) at temperatures under 100 K.

Non-NASA Center

The energies and structure of X-ray K-absorption edges

Improved screening parameters are employed to compute the K threshold energies E(K) and photoelectric cross sections sigma(K) for the abundant atomic species of the interstellar gas. The E(K)-values for neutral C, N, and O differ from the values currently being employed in X-ray astronomy by several percent. The values are computed in an effective Coulomb field formulation, introducing an 'effective Coulomb' threshold, and convenient formulas are given for the extrapolation of the results to lower energies in the neighborhood of the real threshold energy. Within about 30-200 eV above threshold, the corrected cross sections display structure associated with direct secondary excitation of outer-shell electrons into the continuum. A unified description of this feature of the cross section is introduced, in terms of the secondary threshold energies and core relaxation factors. Both of these factors are computed with the improved screening parameters associated with the one-electron atomic states of the many-electron systems.

Gould, Robert J.

NASA Computational Case Study: Spectral Energy Distribution Fitting

The need for faster, more efficient algorithms is an important aspect of scientific computing. Generally, scientists are only exposed to computational issues that arise in their field. Thus, collaboration between a numerical analyst and a scientist is becoming necessary for scientific computing. The purpose of this case study is to expose computer scientists to processes that an astronomer would use to obtain useful results from raw data. For example, astronomers are interested in determining the properties of galaxies and measuring changes in those properties as a function of time throughout cosmic history. To do so, they use certain models that are designed and refined over time via observations at different wavelengths of the light spectrum. The process of matching these models with observed data from studying celestial bodies is referred to as Spectral Energy Distribution (SED) fitting. In this case study, we learn how to perform the SED fit. This process requires knowledge of both the astronomical and computational issues involved when fitting flux, the total energy from a source as seen from Earth, to a set of physical templates. Once a fit is complete, one can classify the source and estimate a number of physical parameters. The goal is to demonstrate how the computer science skill set can be used in the scientific community and to possibly improve one or more of the computational aspects of this problem. The following provides some background on the astronomy issues, including information on the spectral energy distribution and related physical parameters, and the computational issues, including the fitting procedure..

modeling

The Montage architecture for grid-enabled science processing of large, distributed datasets

Montage is an Earth Science Technology Office (ESTO) Computational Technologies (CT) Round III Grand Challenge investigation to deploy a portable, compute-intensive, custom astronomical image mosaicking service for the National Virtual Observatory (NVO). Although Montage is developing a compute- and data-intensive service for the astronomy community, we are also helping to address a problem that spans both Earth and Space science, namely how to efficiently access and process multi-terabyte, distributed datasets. In both communities, the datasets are massive, and are stored in distributed archives that are, in most cases, remote from the available Computational resources. Therefore, state of the art computational grid technologies are a key element of the Montage portal architecture. This paper describes the aspects of the Montage design that are applicable to both the Earth and Space science communities.

virtual observatory

NASA-GSFC ionospheric corrections to satellite tracking data

An overview is presented of the development, verification, and recent implementation of the NASA-GSFC ionospheric model for satellite tracking data corrections. This model was incorporated into the Goddard Trajectory Determination System which is providing continuous trajectory computation support for the lunar orbiting Radio Astronomy Explorer-B launched on 10 June 1973.

Schmid, P. E.