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NASA NTRS1991

The structure and energetics of the HCN-HNC transition state

The optimum geometries and quadratic force constants of HCN, HNC and the transition state connecting them have been determined at the single- and double-excitation coupled-cluster (CCSD) and CCSD(T) levels of theory. Energy differences were evaluated using the CCSD and CCSD(T) methods in conjunction with large atomic natural orbital basis sets containing g-type basis functions on the heavy atoms and f-type functions on hydrogen. The most reliable structure obtained for the transition state has bond distances of 1.194, 1.188, and 1.389 A for r(CN), r(CH), and r(NH), respectively. Including a correction for zero-point vibrational energies, the transition state is predicted to be 44.6 + or - 1.0 kcal/mol above the HCN isomer, while HNC is predicted to be 14.4 + or - 1.0 kcal/mol above HCN. The latter value is in excellent agreement with the most recent experimental determination (14.8 + or - 2.0 kcal/mol).

Lee, Timothy J.↗

NASA NTRS1991

Digging in the coronal graveyard - A Rosat observation of the red giant Arcturus

A deep exposure of the bright star Arcturus (Alpha Bootis: K1 III) with the Roentgensatellit (Rosat) failed to detect soft X-ray emission from the archetype 'noncoronal' red giant. The 3-sigma upper limit in the energy band 0.1-2.4 keV corresponds to an X-ray luminosity of less than 3 x 10 to the 25th erg/s, equivalent to a coronal surface flux density of less than 0.0001 solar. The nondetection safely eliminates coronal irradiation as a possible mechanism to produce the highly variable He I 10830 feature and emphasizes the sharp decline in solarlike coronal activity that accompanies the evolution of low-mass single stars away from the main sequence. While the most conspicuous object in the Rosat field of view was not visible in X-rays, at least one fainter star is among the about 60 sources recorded: the Sigma Sct variable CN Boo, an A8 giant in the UMa Stream.

Ayres, Thomas R.↗

NASA NTRS1991

Al(+)-ligand binding energies

Ab initio calculations are used to optimize the structure and determine the binding energies of Al(+) to a series of ligands. For Al(+)-CN, the bonding was found to have a large covalent component. For the remaining ligands, the bonding is shown to be electrostatic in origin. The results obtained for Al(+) are compared with those previously reported for Mg(+).

Sodupe, M.↗

NASA NTRS1991

Studies of asteroids, comets, and Jupiter's outer satellites

Observational, theoretical, and computational research was performed, mainly on asteroids. Two principal areas of research, centering on astrometry and photometry, are interrelated in their aim to study the overall structure of the asteroid belt and the physical and orbital properties of individual asteroids. Two highlights are: detection of CN emission from Chiron; and realization that 1990 MB is the first known Trojan type asteroid of a planet other than Jupiter. A new method of asteroid orbital error analysis, based on Bayesian theory, was developed.

Bowell, Edward↗

NASA NTRS1991

Infrared observations of small solar system bodies

Infrared reflectance spectra were measured of dark primitive asteroids in the 2 to 5 micron wavelength region. The search was for organic complexes such and CN, CH, and NH in dark material on small bodies in the solar system. A search and study was made of volatiles such as nitrogen, methane, ammonia, and carbon monoxide, both as free ices and hydrates/clathrates, on icy surfaces in the outer solar system, using high resolution spectra obtained with a multichannel cooled grating, infrared spectrometer. An absorption that can be attributed to X-C (triple bond) N in the matrix of dark materials on the primitive asteroids.

Brown, R. H.↗

NASA NTRS1991

Observations of formaldehyde and search for cyanoacetylene in Comet Brorsen-Metcalf (1989o)

The Very Large Array (VLA) was used in September 1989 to search Comet P/Brorsen-Metcalf (1989o) for the 1 sub 11-1 sub 10 transition of formaldehyde (H2CO) at 4,829.659 MHz and for the J equals 1-0, F equals 2-1 rotational transition of cyanoacetylene (HC3N) at 9098.3321 MHz. A new technique was used in reducing the data. Data blocks which were either 3x3 pixels, 5x5 pixels, or 9x9 pixels were examined for a signal from H2CO. Using this approach, different pixel clusters within the field of view can be sampled to optimize the coupling of the synthesized beam to the gas distribution. HC3N is of immediate interest as a cometary molecule because it may be a reservoir of carbon and a source of cometary CN. Our search for HC3N emission at 3.3 cm wavelength demonstrated that for this molecule the VLA can be expected to reach significant levels of sensitivity in many comets.

Snyder, Lewis E.↗

NASA NTRS1991

Sources and geochemical evolution of cyanide and formaldehyde

The major source of cyanide has, in current paleoatmospheric models, been assumed to be the reaction of photodissociated thermospheric nitrogen with a limiting supply of stratospheric methane. Formaldehyde may be produced with more ease from an atmosphere of carbon dioxide as the dominant carbon species, and from carbonate in solution or sorbed in double layer hydroxide minerals. Potentially more important sources for cyanide and other carbon containing molecules are the partially photoprotected northern and southern auroral ovals where continuous currents reaching several mega-amperes induce ion-molecule reactions, extending into the lower stratosphere. In simulated environments of this kind, the cyanide ion is known to be produced from oxidized carbon species potentially more abundant than methane. Rainout of cyanide and formaldehyde place them in two different geochemical reaction reservoirs. In the anoxic Archean hydrosphere, about 1mM in Fe2(+), the cyanide ion would have been efficiently converted to the stable ferrocyanide complex Fe(CN) sub 6(4-), protecting it from the commonly considered fate of decomposition by hydrolysis, and eventually incorporating it in pyroaurite type minerals, most efficiently in green rust where it converts to insoluble ferriferrocyanide, prussian blue.

Arrhenius, G.↗

NASA NTRS1992

Heavy ion measurement on LDEF

A stack of CR-39 and Kodak CN track detectors was exposed on the NASA satellite LDEF and recovered after almost six years in space. The quick look analysis yielded heavy ion tracks on a background of low energy secondaries from proton interaction. The detected heavy ions show a steep energy spectrum which indicates a radiation belt origin.

Beaujean, R.↗

NASA NTRS1991

Comet Levy (1990c) - Groundbased photometric results

Emission bands of OH, NH, CN, C3, and C2 have been isolated, together with continuum points at 3650 and 4845 A, by narrowband filter photometry of Comet Levy; all species are noted to exhibit strong asymmetry near perihelion, in association with production rates for most species that are about twice as large before perihelion as after it in the 1-3 AU distance range. The asymmetry of the OH production rate was almost double that of the other species, and exhibited maximum production over a month before other species.

Schleicher, David G.↗

NASA NTRS1992

Atmospheric nuclei in the remote free-troposphere

An extensive flight series to survey aerosol present in the upper-troposphere was undertaken aboard the NASA DC-8 as part of the Global Backscatter Experiment. Aerosol with diameters greater than 3 nm were counted and sized with a combination of condensation nuclei counters and optical particle counters. Aerosol number and mass concentrations were separately identified with regard to both refractory and volatile components. Regions of the free-troposphere with the lowest mass concentrations were generally found to have the highest number concentrations and appeared to be effective regions for new particle production. These new particle concentrations appear inversely related to available aerosol surface area, and their volatility suggests a sulfuric acid composition. The long lifetime of these new particles aloft can result in their growth to sizes effective as CN and CCN that can be mixed throughout the troposphere.

Clarke, Antony D.↗

NASA NTRS1992

Ultraviolet, optical, and infrared observations of the high-latitude molecular cloud toward HD 210121

Low-resolution UV spectra of the B3 V star HD 210121, located behind the high-latitude molecular cloud DBB 80, yield an extinction curve exhibiting a far-UV rise that is among the steepest known. The apparently simple line of sight affords an excellent opportunity for investigating the absorption and emission characteristics of a single, isolated interstellar cloud characterized by extreme UV extinction. The low ratios of the IRAS bands with respect to I(100 microns) suggest that the radiation field incident on the cloud is lower than the average interstellar field, with further attenuation of the field within the cloud. The apparent relative enhancement of I(12 microns) compared with models of dust emission, and the extremely steep far-UV extinction together are consistent with the presence of an enhanced population of very small grains; the normal calcium depletion suggests that there has been little wholesale grain destruction. The steep far-UV extinction may help to explain the relatively high abundances of CO and CN. The disagreement in density for this cloud inferred from C2 absorption versus that inferred from CO emission may be due in part to clumping in the gas sample by the radio beams.

Welty, Daniel E.↗

NASA NTRS1992

The first identification of C2 emission bands in comet Scorichenko-George (1989e1) spectrum

Wave lengths from 360 emissions within the spectral range lambda lambda 3380-6290 A in the spectrum of the comet Scorichenko-George, obtained with the help of the TV spectral scanner of a 6-meter reflector BTA (in Special AO) have been determined. The CN, C2, C3, NH, CH, CO, Na, NH2, N2(+), CO(+), CO2(+), H2O(+), and C2(-) emissions have been identified. For the first time, it has been shown that emissions of C2(-) (the transitions 0-0, 0-1, et al.) in the cometary spectrum possibly exist. Molecular ions C2(-) column density with cross-section 1 sq cm is N = 1.44 10(exp -12) cm(exp -2) and their upper limits of gas C2(-) productivity is Q(C2(-)) = 2 10(exp 28) c(exp -1).

Churyumov, Klim I.↗

NASA NTRS1992

Comet outbursts and polymers of HCN

Dramatic cometary outbursts have been noted by observers for many years. These outbursts can sometimes increase the apparent brightness of a comet up to 9 mag and release energy on the order of 10 exp 19 ergs. A number of mechanisms have been suggested for outburst activity; however, none has been generally accepted. HCN is a known constituent of both interstellar icy grain mantles and cometary nuclei, and HCN polymers have been postulated to exist on the dark surface of comets such as P/Halley. Since polymerization is a strongly exothermic process, we investigate the possibility that HCN polymerization can provide the energy needed for outbursts. Polymerization may be continuing in the inhomogeneous interior of comets. In addition, the reactive CN groups in these oligomers can be hydrolyzed and may contribute to CO2 and CO pressure buildup in the interior of comets.

Rettig, Terrence W.↗

NASA NTRS1992

Tests of shock chemistry in IC 443G

Eight molecular species, in the hot dense clump IC 443G, believed to be impacted by the shock wave from the SNR IC 443, are investigated. The clump consists of two distinct regions, one relatively cool, and one hotter and denser. Region 1 contains CO, HCO(+), HCN, and CN, whose abundances may be explained either by ion-molecule chemistry, or by a D shock of 60-90 km/s, passing through a clump of about 100,000/cu cm. Region 2 gives rise to SiO, CS, SO, and H2CO, and requires an ND shock of 5-15 km/s passing through a region of about 1,000,000/cu cm. Observed fractional abundances fit ND shock models if L is about 6.6 x 10 exp 15 cm. In general, observed line widths vary inversely with derived excitation density, while centroid velocities of all species are essentially identical.

Turner, B. E.↗

NASA NTRS1991

Autonomous Guidance, Navigation and Control

The NASA Autonomous Guidance, Navigation and Control (GN&C) Bridging program is reviewed to demonstrate the program plan and GN&C systems for the Space Shuttle. The ascent CN&C system is described in terms of elements such as the general-purpose digital computers, sensors for the navigation subsystem, the guidance-system software, and the flight-control subsystem. Balloon-based and lidar wind soundings are used for operations assessment on the day of launch, and the guidance software is based on dedicated units for atmospheric powered flight, vacuum powered flight, and abort-specific situations. Optimization of the flight trajectories is discussed, and flight-control responses are illustrated for wavelengths of 500-6000 m. Alternate sensors are used for load relief, and adaptive GN&C systems based on alternate gain synthesis are used for systems failures.

Bordano, A. J.↗

NASA NTRS1993

The enigmatic object 2201 Oljato - Is it an asteroid or an evolved comet?

The orbital properties of near-earth object 2201 have been associated with meteor showers, and its modeled orbital evolution is chaotic - a property which might indicate a history related to comets. Telescopic observations of its visible and near-infrared spectral reflectance, broad-band visible and near-infrared photometry, infrared radiometric measurements, and radar echoes are reported here from two apparitions, 1979 and 1983. This asteroid has a high radiometric albedo, a property not associated with comet nuclei. In certain wavelength regimes it is classified as an S-type asteroid, in others, an E-type, but its overall spectral reflectance is not typical of either taxonomic type, and neither type is thought of as cometlike. Unexpectedly high ultraviolet reflectance at the 1979 apparition was suggested to be the result of residual outgassing as in a comet. The UV photometric data are modeled as fluorescent emission from neutral species found in comets. The resulting calculations indicate a plausible value for OH and CN emission at 0.3085 and 0.38 micron relative to the observed range of active comets.

Mcfadden, Lucy A.↗

NASA NTRS1993

P/Halley - Effects of time-dependent production rates on spatial emission profiles

Spatial profiles of C2, CN, NH2, and O(D-1) in Comet P/Halley taken on 1986 March 1.54 and 2.55 and April 14.32 and 15.30 clearly show the effect of the 7 day periodic variation seen in photometric observations. With a time-dependent model based upon the light curve and employing standard scale lengths for each species reduced to the appropriate heliocentric distance, we are able to reproduce the highly variable profiles for all species. We computed the phase lag and amplitude correction between the actual gas production at the nucleus and the temporal/spatial filter imposed by the finite aperture photometry. For early March we find a phase lag and amplitude correction of 12 hr and -9 percent, respectively, whereas in mid-April the values are 6 hr and -27 percent. The same phase lag and amplitude correction work equally well for all four species despite their wide variation in photochemical lifetimes for production and decay. The same model integrated over circular apertures is able to reproduce the entire published March and April photometric light curves for C2. Our results require the use of the 7.60 day period for the March data as opposed to the 7.37 day period that is relevant for the April data, in agreement with the published analysis of the photometric data. Our results will help to reconcile the placement of active areas on the surface of Halley's comet with various remote observations and spacecraft images of the nucleus.

Combi, Michael R.↗

NASA NTRS1993

The formation of cyanopolyyne molecules in IRC + 10216

Molecule formation in the outer envelope of the carbon-rich star IRC + 10216 is investigated, with special emphasis on the chemistry of the cyanopolyynes HC(i)N (i = 3, 5, 7). Basic elements of the photochemical model of Glassgold et al. (1986) are revised. A dust model suitable to IRC + 10216 is used for which the extinction properties in the far-UV are those of 500 A amorphous carbon particles. A new chemical route to the formation of large cyanopolyynes is proposed, based on reactions of the radicals C3N and C5N with acetylene, and shown to be efficient. Our results agree qualitatively with observations of the spatial distributions of HCN, CN, HC3N, and C3N, but the calculated column densities of the higher-order cyanopolyynes appear to be too small. The amount of the allenic radical HC2N produced by molecular ion reactions with atomic N agrees with recent observations.

Cherchneff, Isabelle↗