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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Current star formation in S0 galaxies: NGC 4710

Elliptical (E) and lenticular (S0) galaxies lack the substantial interstellar medium (ISM) found in the star-forming spiral galaxies. However, significant numbers of E and S0 galaxies are known to contain detectable amounts of interstellar matter (e.g., Jura 1988). Thus, it is worth investigating whether these galaxies are currently able to form stars from their ISM, or whether they should be consigned to the dustbin of inert objects (Thronson and Bally 1987). The results strongly imply that current star formation is responsible for NGC 4710's far infrared and radio continuum properties. If this is indeed the case, then one expects this star formation to be fueled by molecular gas, which is presumably dominated by H2 and can be traced by the CO-12 J=1 to 0 line. Both Kenney and Young (1988) and Sage and Wrobel (1989) have detected such an emission line from NGC 4710, and infer the presence of more than 10(exp 8) solar mass of H2. The origin of the molecular gas in NGC 4710 remains a mystery. The galaxy is very deficient in HI (Kenney and Young, in preparation), suggesting that it originally was a spiral galaxy from which the outer, mainly atomic, gas was stripped by the ram pressure of the Virgo Cluster's intracluster medium, leaving only a central interstellar medium (ISM) rich in molecular gas. Alternatively, the CO may have originated via stellar mass loss with subsequent cooling, cooling flows, or capture from a gas-rich companion. Information on the morphology and kinematics of the CO can be compared with that of the galaxy's other gases and stars to distinguish among these various possible origins for the molecular gas. Major axis CO mapping with single dishes indicate an unresolved source. Thus, a millimeter array is currently being used to image NGC 4710 in CO to provide the needed morphological and kinematical data.

Wrobel, J. M.↗
NASA NTRS1992

Ab initio multireference study of the BN molecule

The lowest 1Sigma(+) and 3Pi states of the BN molecule are studied using multireference configuration interaction (MRCI) and averaged coupled-pair functional (ACPF) methods and large atomic natural orbital (ANO) basis sets, as well as several coupled cluster methods. Our calculations strongly support a 3Pi ground state, but the a1Sigma(+) state lies only 381 +/- 100/cm higher. The a1Sigma(+) state wave function exhibits strong multireference character and, consequently, the predictions of the perturbationally-based single-reference CCSD(T) coupled cluster method are not as reliable in this case as the multireference results. The theoretical predictions for the spectroscopic constants of BN are in good agreement with experiment for the Chi3Pi state, but strongly suggest a misassignment of the fundamental vibrational frequency for the a1Sigma(+) state.

Martin, J. M. L.↗
NASA NTRS1990

A model for the infrared emission from an OB star cluster environment

Researchers developed an interactive radiative transfer code that predicts the infrared emission from an HII region containing diffuse ionized and atomic gas and dense molecular clouds. This model complements the investigation of the redistribution of OB star luminosity in the interstellar medium (Leisawitz and Hauser 1988, Ap. J., 332, 954). The model can be used as a diagnostic tool to probe the radiation field and matter density in an HII region, place constraints on the proximity and orientation of an illuminated molecular cloud with respect to the ionizing stars, test for the presence of small, transiently heated dust grains, and determine whether the dust-to-gas ratio is normal. Predictions of the model agree qualitatively and quantitatively with observations of blister-type HII regions ionized by well-studied OB clusters in which the distribution of dense neutral material is known. This is illustrated by a model for Infrared Astronomy Satellite (IRAS) observations of the region around NGC 7380 (S142). Researchers plan to use the model in a survey of regions of massive star formation in the outer Galaxy to study OB stars embedded to various degrees in their parental molecular clouds.

Leisawitz, D.↗
NASA NTRS2015

Pathways for Energization of Ca in Mercury's Exosphere

We investigate the possible pathways to produce the extreme energy observed in the calcium exosphere of Mercury. Any mechanism must explain the facts that Ca in Mercury's exosphere is extremely hot, that it is seen almost exclusively on the dawnside of the planet, and that its content varies seasonally, not sporadically. Simple diatomic molecules or their clusters are considered, focusing on calcium oxides while acknowledging that Ca sulfides may also be the precursor molecules. We first discuss impact vaporization to justify the assumption that CaO and Ca-oxide clusters are expected from impacts on Mercury. Then we discuss processes by which the atomic Ca is energized to a 70,000 K gas. The processes considered are (1) electron-impact dissociation of CaO molecules, (2) spontaneous dissociation of Ca-bearing molecules following impact vaporization, (3) shock-induced dissociative ionization, (4) photodissociation and (5) sputtering. We conclude that electron-impact dissociation cannot produce the required abundance of Ca, and sputtering cannot reproduce the observed spatial and temporal variation that is measured. Spontaneous dissociation is unlikely to result in the high energy that is seen. Of the two remaining processes, shock induced dissociative ionization produces the required energy and comes close to producing the required abundance, but rates are highly dependent on the incoming velocity distribution of the impactors. Photodissociation probably can produce the required abundance of Ca, but simulations show that photodissociation cannot reproduce the observed spatial distribution.

Sulfides↗
NASA NTRS1984

Origin of the coverage-dependent vibrational shift for O on Ni(100)

The p(2 x 2) and c(2 x 2) coverages of O on Ni(100) are studied with a cluster model. The p(2 x 2) coverge is modeled by the addition of a single O at a fourfold site. The c(2 x 2) is modeled by the explicit inclusion of four additional O atoms. Consistent with electron-energy-loss spectroscopy results, the O-Ni vibration is 85/cm lower for the c(2 x 2) cluster than for the p(2 x 2). The height of O above the surface is 11 pm smaller for the c(2 x 2) coverage. The nature of the O-to-Ni bonding is similar for both coverages.

Bauschlicher, C. W., Jr.↗
NASA NTRS1989

Case study of modeled and measured D-region plasma densities

Two of the many sounding rockets launched as part of the MAC/Epsilon campaign are particularly suited to test the validity or quality of D region models. The measurements covered atomic oxygen, neutral temperatures and fluxes of charged particles. With these parameters as inputs, one is thus in the position to assess their relevance for the measured parameters, i.e., ion composition, transition heights of clusters and negative ions and total plasma density. The two IOMAS payloads are believed to be the only night flights with associated measurements of atomic oxygen extending below the ledge at about 80 km.

Friedrich, M.↗
NASA NTRS1984

Theoretical study of electron correlation effects in transition metal dimers

Introduction of partially localized orbitals is shown to reduce the number of terms needed to describe the bonding in transition metal clusters. Using this formalism, it is possible to compute the various intra- and inter-atomic electron correlation contributions to the bond energy. Calculations demonstrate the relative importance of several kinds of electron correlation terms involving the 3p, 3d, and 4s electrons. Improved interaction potentials are obtained for the dimers V(2) and Cr(2) when additional correlation is added to the CAS SCF results of Walch, Bauschlicher, Roos, and Nelin (1983).

Das, G. P.↗
NASA NTRS1993

Fullerenes formation in flames

Fullerenes are composed of carbon atoms arranged in approximately spherical or ellipsoidal cages resembling the geodesic domes designed by Buckminster Fuller, after whom the molecules were named. The approximately spherical fullerene, which resembles a soccer ball and contains sixty atoms (C60), is called buckminsterfullerene. The fullerene containing seventy carbon atoms (C70) is approximately ellipsoidal, similar to a rugby ball. Fullerenes were first detected in 1985, in carbon vapor produced by laser evaporation of graphite. The closed shell structure, which has no edge atoms vulnerable to reaction, was proposed to explain the observed high stability of certain carbon clusters relative to that of others at high temperatures and in the presence of an oxidizing gas.

Howard, Jack B.↗
NASA NTRS1995

The Sensitivity of B3LYP Atomization Energies to the Basis Set and a Comparison of the Basis Set Requirements for CCSD(T) and B3LYP

The atomization energies of the 55 G2 molecules are computed using the B3LYP approach with a variety of basis sets. The 6-311 + G(3df) basis set is found to yield superior results to those obtained using the augmented - correlation - consistent valence-polarized triple-zeta set. The atomization energy of SO2 is found to be the most sensitive to basis set and is studied in detail. Including tight d functions is found to be important for obtaining good atomization energies. The results for SO2 are compared with those obtained using the coupled-cluster singles and doubles approach including a perturbational estimate of the triple excitations.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2004

Atomic Oxygen Durability Evaluation of a UV Curable Ceramer Protective Coating

The exposure of most silicones to atomic oxygen in low Earth orbit (LEO) results in the oxidative loss of methyl groups with a gradual conversion to oxides of silicon. Typically there is surface shrinkage of oxidized silicone protective coatings which leads to cracking of the partially oxidized brittle surface. Such cracks widen and branch crack with continued atomic oxygen exposure ultimately allowing atomic oxygen to reach any hydrocarbon polymers under the silicone coating. A need exists for a paintable silicone coating that is free from such surface cracking and can be effectively used for protection of polymers and composites in LEO. A new type of silicone based protective coating holding such potential was evaluated for atomic oxygen durability in an RF atomic oxygen plasma exposure facility. The coating consisted of a UV curable inorganic/organic hybrid coating, known as a ceramer, which was fabricated using a methyl substituted polysiloxane binder and nanophase silicon-oxo-clusters derived from sol-gel precursors. The polysiloxane was functionalized with a cycloaliphatic epoxide in order to be cured at ambient temperature via a cationic UV induced curing mechanism. Alkoxy silane groups were also grafted onto the polysiloxane chain, through hydrosilation, in order to form a network with the incorporated silicon-oxo-clusters. The prepared polymer was characterized by H-1 and Si-29 NMR, FT-IR, and electrospray ionization mass spectroscopy. The paper will present the results of atomic oxygen protection ability of thin ceramer coatings on Kapton H as evaluated over a range of atomic oxygen fluence levels.

Banks, Bruce A.↗
NASA NTRS2006

Nucleosynthesis: Stellar and Solar Abundances and Atomic Data

Abundance observations indicate the presence of often surprisingly large amounts of neutron capture (i.e., s- and r-process) elements in old Galactic halo and globular cluster stars. These observations provide insight into the nature of the earliest generations of stars in the Galaxy the progenitors of the halo stars responsible for neutron-capture synthesis. Comparisons of abundance trends can be used to understand the chemical evolution of the Galaxy and the nature of heavy element nucleosynthesis. In addition age determinations, based upon long-lived radioactive nuclei abundances, can now be obtained. These stellar abundance determinations depend critically upon atomic data. Improved laboratory transition probabilities have been recently obtained for a number of elements. These new gf values have been used to greatly refine the abundances of neutron-capture elemental abundances in the solar photosphere and in very metal-poor Galactic halo stars. The newly determined stellar abundances are surprisingly consistent with a (relative) Solar System r-process pattern, and are also consistent with abundance predictions expected from such neutron-capture nucleosynthesis.

Cowan, John J.↗
NASA NTRS1987

Helium diffusion in stars and the value of the cosmological constant

The effect of He diffusion on the evolution of stars is to speed it up by increasing the mean atomic weight at the center, thereby minimizing the apparent conflict between the great ages of globular clusters and the age of the universe, as arrived at via the Hubble constant. Attention is presently given to the consequences of work on this effect by Noerdlinger and Arrigo (1980) and Stringfellow et al. (1983), implying that Tayler's (1986) estimate for globular clusters of 16 Gyr should be reduced to 13 Gyr.

Noerdlinger, Peter↗
NASA NTRS2006

NASA's Future X-ray Missions: From Constellation-X to Generation-X

Among the most important topics in modern astrophysics are the formation and evolution of supermassive black holes in concert with galaxy bulges, the nature of the dark energy equation of state, and the self-regulating symmetry imposed by both stellar and AGN feedback. All of these topics are readily addressed with observations at X-ray wavelengths. NASA's next major X-ray observatory is Constellation-X, which is being developed to perform spatially resolved high-resolution X-ray spectroscopy. Con-X will directly measure the physical properties of material near black holes' last stable orbits and the absolute element abundances and velocities of hot gas in clusters of galaxies. The Con-X mission will be described, as well as its successor, Generation-X (anticipated to fly approx.1 decade after Con-X). After describing these missions and their driving science areas, the talk will focus on areas in which Chandra observing programs may enable science with future X-ray observatories. These areas include a possible ultra-deep Chandra imaging survey as an early Universe pathfinder, a large program to spatially resolve the hot intracluster medium of massive clusters to aid dark energy measurements, and possible deep spectroscopic observations to aid in preparatory theoretical atomic physics work needed for interpreting Con-X spectra.

Hornschemeier, A.↗
NASA NTRS1988

Investigations on the usefulness of the Massively Parallel Processor for study of electronic properties of atomic and condensed matter systems

The usefulness of the Massively Parallel Processor (MPP) for investigation of electronic structures and hyperfine properties of atomic and condensed matter systems was explored. The major effort was directed towards the preparation of algorithms for parallelization of the computational procedure being used on serial computers for electronic structure calculations in condensed matter systems. Detailed descriptions of investigations and results are reported, including MPP adaptation of self-consistent charge extended Hueckel (SCCEH) procedure, MPP adaptation of the first-principles Hartree-Fock cluster procedure for electronic structures of large molecules and solid state systems, and MPP adaptation of the many-body procedure for atomic systems.

Das, T. P.↗
NASA NTRS1986

Analysis of boron carbides' electronic structure

The electronic properties of boron-rich icosahedral clusters were studied as a means of understanding the electronic structure of the icosahedral borides such as boron carbide. A lower bound was estimated on bipolaron formation energies in B12 and B11C icosahedra, and the associated distortions. While the magnitude of the distortion associated with bipolaron formation is similar in both cases, the calculated formation energies differ greatly, formation being much more favorable on B11C icosahedra. The stable positions of a divalent atom relative to an icosahedral borane was also investigated, with the result that a stable energy minimum was found when the atom is at the center of the borane, internal to the B12 cage. If incorporation of dopant atoms into B12 cages in icosahedral boride solids is feasible, novel materials might result. In addition, the normal modes of a B12H12 cluster, of the C2B10 cage in para-carborane, and of a B12 icosahedron of reduced (D sub 3d) symmetry, such as is found in the icosahedral borides, were calculated. The nature of these vibrational modes will be important in determining, for instance, the character of the electron-lattice coupling in the borides, and in analyzing the lattice contribution to the thermal conductivity.

Howard, Iris A.↗
NASA NTRS1982

Application of ion-induced nucleation mass spectrometry in the analysis of trace gases evolved from a polyimide film during the thermal curing stages

Trace gases evolved from a polyimide film during its thermal curing stages have been studied using ion-induced nucleation mass spectrometry. The technique involved exposing the test gas sample to a low energy beta source and recording the masses of the ion-induced molecular clusters formed in the reaction chamber. On the basis of the experimentally observed molecular cluster spectra, it has been concluded that the dominant trace component had a molecular weight of 87 atomic mass units. This component has been identified as a molecule of dimethylacetamide (DMAC) which had been used as a solvent in the preparation of the test polyimide specimen. This identification has been further confirmed by comparing the spectra of the test gas sample and the DMAC calibration sample obtained with a conventional mass spectrometer. The advantages of the ion-induced nucleation mass spectrometer versus the conventional mass spectrometer are discussed.

Smith, A. C.↗
NASA NTRS1987

High-resolution CCD spectra of stars in globular clusters. III - M4, M13, and M22

Spectra of 0.3 and 0.6 A resolution of stars in M4, M13 and M22 to derive abundances of various atomic species and the CN molecule. For M13, the usual Fe/H ratio and a surprisingly high aluminum abundance is found. The CN lines indicate a larger column density in the oxygen-rich star III-63 than in the oxygen-poor star II-67 by a factor of 10. It appears that II-67 is deficient in C, N, and O by about a factor 3 relative to iron for all three elements. For M4, Fe/H = -1.2 using solar f values derived via the Bell et al. (1976) model. This Fe abundance lies between earlier echelle values and photometric values. For two stars, CN data are obtained that can be understood if there was a slight excess of C/Fe and N/Fe prior to CN cycling and mixing. For M22, a large difference in CN is found between stars III-3 and IV-102. The origin of the CNO elements is discussed in terms of mass loss from an early generation of red giants and possibly Wolf-Rayet stars.

Wallerstein, George↗
NASA NTRS1997

Application of Density Functional Theory to Systems Containing Metal Atoms

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+(sub n), MNO+, and MCO+(sub 2). The DFT works well for frequencies and geometries, even in cases with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of the successes as well as failures of DFT will be given.

Bauschlicher, Charles W., Jr.↗