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At least 361 records · Page 20
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NASA NTRS1992

A global ab initio potential for HCN/HNC, exact vibrational energies, and comparison to experiment

An ab initio (i.e., from first principles) calculation of vibrational energies of HCN and HNC is reported. The vibrational calculations were done with a new potential derived from a fit to 1124 ab initio electronic energies which were calculated using the highly accurate CCSD(T) coupled-cluster method in conjunction with a large atomic natural orbital basis set. The properties of this potential are presented, and the vibrational calculations are compared to experiment for 54 vibrational transitions, 39 of which are for zero total angular momentum, J = 0, and 15 of which are for J = 1. The level of agreement with experiment is unprecedented for a triatomic with two nonhydrogen atoms, and demonstrates the capability of the latest computational methods to give reliable predictions on a strongly bound triatomic molecule at very high levels of vibrational excitation.

Bentley, Joseph A.↗
NASA NTRS1993

A combustion products analyzer for contingency use during thermodegradation events on spacecraft

The Toxicology Laboratory at JSC and Exidyne Instrumentation Technologies (EIT) have developed a prototype Combustion Products Analyzer (CPA) to monitor, in real time, combustion products from a thermodegradation event on board spacecraft. The CPA monitors the four gases that are the most hazardous compounds (based on the toxicity potential and quantity produced) likely to be released during thermodegradation of synthetic materials: hydrogen fluoride (HF), hydrogen chloride (HCl), hydrogen cyanide (HCN), and carbon monoxide (CO). The levels of these compounds serve as markers to assist toxicologists in determining when the cabin atmosphere is safe for the crew to breathe following the contingency event. The CPA is a hand-held, battery-operated instrument containing four electrochemical sensors, one for each target gas, and a pump for drawing air across the sensors. The sensors are unique in their small size and zero-g compatibility. The immobilized electrolytes in each sensor permit the instrument to function in space and eliminate the possibility of electrolye leaks. The sample inlet system is equipped with a particulate filter that prevents clogging from airborne particulate matter. The CPA has a large digital display for gas concentrations and warming signals for low flow and low battery conditions. The CPA has flown on 13 missions beginning with STS 41 in Oct. 1990. Current efforts include the development of a microprocessor, an improved carbon monoxide sensor, and a ground-based test program to evaluate the CPA during actual thermodegradation of selected materials.

Wilson, Steve↗
NASA NTRS1994

Theoretical determination of chemical rate constants using novel time-dependent methods

The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of reaction dynamics using both quantum and classical mechanical methodologies. Essentially four projects have been completed and have been or are in preparation of being published. The majority of time was spent in the determination of reaction rate coefficients in the area of hydrocarbon fuel combustion reactions which are relevant to NASA's High Speed Research Program (HSRP). These reaction coefficients are important in the design of novel jet engines with low NOx emissions, which through a series of catalytic reactions contribute to the deterioration of the earth's ozone layer. A second area of research studied concerned the control of chemical reactivity using ultrashort (femtosecond) laser pulses. Recent advances in pulsed-laser technologies have opened up a vast new field to be investigated both experimentally and theoretically. The photodissociation of molecules adsorbed on surfaces using novel time-independent quantum mechanical methods was a third project. And finally, using state-of-the-art, high level ab initio electronic structure methods in conjunction with accurate quantum dynamical methods, the rovibrational energy levels of a triatomic molecule with two nonhydrogen atoms (HCN) were calculated to unprecedented levels of agreement between theory and experiment.

Dateo, Christopher E.↗
NASA NTRS1994

A new high-sensitivity superconducting receiver for mm-wave remote-sensing spectroscopy of the stratosphere

We describe a recently constructed ground-based mm-wave spectrometer incorporating a superconducting tunnel junction as a heterodyne mixer-receiver. Under conditions of low tropospheric water vapor, the superior sensitivity of this receiver allows spectral line measurements of stratospheric molecules with mixing ratios as small as a few tenths of a part per billion (e.g., ClO, HCN) to be made in 4 to 6 hours, with a signal to noise ratio of at least 30:1. We expect to be able to halve this time by further improvement of the mixer's intrinsic noise level.

Dezafra, R. L.↗
NASA NTRS1994

Detection of a new interstellar molecule, H2CN

We have detected a new interstellar molecule, H2CN (methylene amidogen), in the cold, dark molecular cloud TMC-1. The column density of H2CN is estimated to be approximately 1.5 x 10(exp 11) cm(exp -2) by assuming an excitation temperature of 5 K. This column density corresponds to a fractional abundance relative to H2 of approximately 1.5 x 10(exp -11). This value is more than three orders of magnitude less than the abundance of the related molecule HCN in TMC-1. We also report a tentative detection of H2CN in Sgr B2(N). The formation mechanism of H2CN is discussed. Our detection of the N2CN molecule may suggest the existence of a new series of carbon-chain molecules, CH2C(n)N (N = 0, 1, 2, ...).

Ohishi, Masatoshi↗
NASA NTRS1994

Ammonia on the prebiotic Earth: Iron(II) reduction of nitrite

Theories for the origin of life require the availability of reduced nitrogen. In the non-reducing atmosphere suggested by geochemical evidence, production in the atmosphere and survival of NH3 against photochemical destruction are problematic. Electric discharges and impact shocks would produce NO rather than HCN or NH3. Conversion of NO to nitrous and nitric acid (by way of HNO) and precipitation in acid rain would provide a source of fixed nitrogen to the early ocean. One solution to the NH3 problem may have been the reduction of nitrite/nitrate in the ocean with aqueous ferrous iron, Fe(2+): 6Fe(+2) + 7 H2O + NO2(-) yields 3Fe2O3 + 11 H(+) + NH3. We have measured the kinetics of this reaction as a function of temperature, pH, and concentrations of salts, Fe(+2), and NO2(-). Cations (Na(+), Mg(2+), K(+)) and anions (Cl(-), Br(-), SO4(2-)) increase the rate by factors of 4 to 8. Although a competing pathway yields N2, the efficiency of the conversion of nitrite to ammonia ranges from 25% to 85%. Nitrate reduction was not consistently reproducible; however, when it was observed, its rate was slower by at least 8X than that of nitrite reduction. If the prebiotic atmosphere contained 0.2 to 10 atmospheres CO2 as suggested by Walker (1985), the Fe(+2) concentration and the rate would have been limited by siderite (FeCO3) solubility.

Summers, David P.↗
NASA NTRS1994

The Strecker synthesis from interstellar precursors as a source of amino acids in carbonaceous chondrites: Deuterium retention during synthesis

Amino acids in the Murchison carbonaceous chondrite are anomalously enriched in deuterium. Synthesis in Strecker reactions from D-enriched interstellar precursors during low temperature aqueous alteration of the parent body has been proposed by Cronin et al. (1988) to account for the isotopic observations. To test this hypothesis, we have measured the retention of deuterium in the glycine, alanine, and alpha-amino isobutyric acid produced, respectively, by reactions of formaldehyde-D2, acetaldehyde-D4, and acetone-D6 with HCN and NH3 in water.

Lerner, N. R.↗
NASA NTRS1994

Structure and chemistry in the northwestern condensation of the Serpens molecular cloud core

We present single-dish and interferometric observations of gas and dust in the core of the Serpens molecular cloud, focusing on the northwestern condensation. Single-dish molecular line observations are used to probe the structure and chemistry of the condensation while high-resolution images of CS and CH30H are combined with continuum observations from lambda = 1.3 mm to lambda = 3.5 cm to study the subcondensations and overall distribution of dust. For the northwestern condensation, we derive a characteristic density of 3 x 10(exp 5)/ cu cm and an estimated total mass of approximately 70 solar mass. We find compact molecular emission associated with the far-infrared source S68 FIRS 1, and with a newly detected subcondensation named S68 N. Comparison of the large-and small-scale emission reveals that most of the material in the northwest condensation is not directly associated with these compact sources, suggesting a youthful age for this region. CO J = 1 approaches 0 observations indicate widespread outflow activity. However, no unique association of embedded objects with outflows is possible with our observations. The SiO emission is found to be extended with the overall emission centered about S68 FIRS 1; the offset of the peak emission from all of the known continuum sources and the coincidence between the blueshifted SiO emission and blueshifted high-velocity gas traced by CO and CS is consistent with formation of SiO in shocks. Derived abundances of CO and HCO(+) are consistent with quiescent and other star-forming regions while CS, HCN, and H2CO abundances indicate mild depletions within the condensation. Spectral energy distribution fits to S68 FIRS 1 indicate a modest luminosity (50-60 solar luminosity), implying that it is a low-mass (0.5-3 solar mass) young stellar object. Radio continuum observations of the triple source toward S68 FIRS 1 indicate that the lobe emission is varying on timescales less than or equal to 1 yr while the central component is relatively constant over approximately 14 yr. The nature of a newly detected compact emission region, S68 N, is less certain due to the absence of firm continuum detections; based on its low luminosity (less than 5 solar luminosity) and strong molecular emission, S68 N may be prestellar subcondensation of gas and dust.

Mcmullin, Joseph P.↗
NASA NTRS1994

The circumstellar environment of IRAS 05338-0624

Millimeter continuum and spectral line observations with 10 sec, 30 sec, and 60 sec resolution are used to characterize the structure and chemistry of the gas around the young, embedded star, IRAS 05338-0624. On arcminute scales, emission from dense gas tracers outline an isolated condensation centered on the IRAS source position. The condensation is characterized by a size of approximately 60 sec, a density of 2 x 10(exp 5)/cc, and a virial mass of 40 solar mass. Interferometric CS J = 2-1 observations show two peaks, one toward the continuum peak and the other toward a position 14 sec west and 8 sec south. Single-dish maps of SO, CH3OH, and SiO show pronounced wing emission to the west of the IRAS source, which interferometer observations reveal to be a compact region of outflow activity. CS emission at redshifted and blueshifted velocities reveals a bipolar outflow oriented with a position angle of 45 deg, while SiO emission appears to be tracing a fast shock interaction region at the CS red-lobe peak, 14 sec west and 8 sec south of the IRAS source. Finally, H(13)CO(+) emission traces clumps of quiescent gas toward the IRAS source and adjacent to the blue lobe of the outflow. Column densities and molecular fractional abundances are derived to explore the interaction between the surrounding condensation and the young stellar object. We find evidence for gas phase depletions within the overall condensation in several gas tracers (CO, CS, HCN, SO) but not in the region immediately around the young stellar object. Enhanced abundances of SO, CH3OH, and SiO (by factors of 4, greater than 100, greater than 1000, respectively) are observed in the shocked gas; these enhancements may be explained in terms of a nondissociative shock liberating mantle materials that contain some amount of refractory materials, a moderate velocity dissociative shock in which only minor sputtering of Si occurs, or a shock that impacts surrounding material with a range of speeds.

Mcmullin, Joseph P.↗
NASA NTRS1995

Gas-phase chemistry in dense interstellar clouds including grain surface molecular depletion and desorption

We present time-dependent models of the chemical evolution of molecular clouds which include depletion of atoms and molecules onto grain surfaces and desorption, as well as gas-phase interactions. We have included three mechanisms to remove species from the grain mantles: thermal evaporation, cosmic-ray-induced heating, and photodesorption. A wide range of parameter space has been explored to examine the abundance of species present both on the grain mantles and in the gas phase as a function of both position in the cloud (visual extinction) and of evolutionary state (time). The dominant mechanism that removes molecules from the grain mantles is cosmic-ray desorption. At times greater than the depletion timescale, the abundances of some simple species agree with abundances observed in the cold dark cloud TMC-1. Even though cosmic-ray desorption preserves the gas-phase chemistry at late times, molecules do show significant depletions from the gas phase. Examination of the dependence of depletion as a function of density shows that when the density increases from 10(exp 3)/cc to 10(exp 5)/cc several species including HCO(+), HCN, and CN show gas-phase abundance reductions of over an order of magnitude. The CO: H2O ratio in the grain mantles for our standard model is on the order of 10:1, in reasonable agreement with observations of nonpolar CO ice features in rho Ophiuchus and Serpens. We have also examined the interdependence of CO depletion with the space density of molecular hydrogen and binding energy to the grain surface. We find that the observed depletion of CO in Taurus in inconsistent with CO bonding in an H2O rich mantle, in agreement with observations. We suggest that if interstellar grains consist of an outer layer of CO ice, then the binding energies for many species to the grain mantle may be lower than commonly used, and a significant portion of molecular material may be maintained in the gas phase.

Bergin, E. A.↗
NASA NTRS1995

Dense gas in high-latitude molecular clouds

The nearby molecular clouds MBM 7, 12, 30, 32, 40, 41, and 55 were surveyed for tracers of dense gas, including the (1-0), (2-1), and (3-2) rotational lines of CS and the (1-0) lines of HCO(+) and HCN. MBM 7 and MBM 12 contain dense cores, while the other clouds contain little or no traces of dense gas. Comparison of the emission from dense gas tracers to that of (13)CO reveals that the former are more compact in angular size as well as line width. An extensive CS(2-1) survey of part of MBM 12 reveals that the emission is characterized by clumps on approximately 3 min scales as well as extended emission. Observations of the CS(1-0) and (3-2) lines using telescopes with matched beam sizes reveal that the volume density must be at least approximately 10(exp 4.5)/cc within the (3-2) emitting regions, which are approximately 0.03 pc in radius. Electron excitation of the CS rotational levels is ruled out (in the cores) by comparing the (3-2)/(1-0) line ratios with models including H2 and electron collisions. The volume density in the cores is substantially larger than in the portions of the cloud traced by CO emission. The density increases into the cores as r(exp -2), suggesting dynamical collapse. The masses of the cores are close to the virial mass, suggesting they are dynamically bound. The cores in MBM 7 and MBM 12 are thus likely to form stars; they are the nearest sites of star formation.

Reach, William T.↗
NASA NTRS1995

Optical spectroscopy of carbon-rich proto-planetary nebulae

In this paper, we present a medium-resolution (3 A) spectroscopic study of six proto-planetary nebulae (PPN), post-asymptotic giant branch (AGB) objects with large infrared excesses. All six are found to display the spectra of G supergiants. However, they also show molecular carbon features, C2 and in most cases C3, and strong absorption lines due to s-process elements. Other evidences of a carbon-rich nature are found in published molecular-line millimeter emissions (CO and HCN) and 3.3 micrometer features attributed to polycyclic aromatic hydrocarbons. These properties are all in accord with what one would expect in a post-AGB star in which carbon-rich materials formed in thermal pulses is dredged up to the surface of a mass-losing object. A correlation is found between the presence of molecular C2 absorption and the presence of the unidentified 21 micrometer emission feature. This strengthens the suggestion that carbon is a major component of the molecule producing this unidentified feature. Four additional proto-planetary nebulae which share some of these properties are also discussed.

Hrivnak, Bruce J.↗
NASA NTRS1994

Multiple outflows in the bipolar planetary nebula M1-16: A molecular line study

Extensive observations of the molecular gas in the young, compact planetary nebula M1-16 have been made, using the Swedish-ESO-Submillimeter Telescope. A map of the CO J = 2-1 emission shows that the molecular envelope contains both a slow and a fast outflow with expansion velocities of 19 km/s and greater than 34 km/s, respectively. The slow outflow is mildly elliptical, while the fast molecular outflow is bipolar. This fast outflow is roughly aligned with the very fast outflows recently found in the optical, while the long axis of the slow elliptical outflow is roughly orthogonal to the optical outflow axis. The kinematic timescales for the CO fast outflow and the optical very fast outflow agree closely, supporting the view that the former represents material in the slow outflow accelerated by the very fast outflow. The kinematic signature of a disk expanding with about 15.5 km/s can also be seen in the CO J = 2-1 data. The mass-loss rate (a) for the slow outflow is greater than or equal to 2.8 x 10(exp -5) solar mass/yr and possibly as large as 9 x 10(exp -5) solar mass/yr, (b) for the fast outflow is greater than or equal to 5 x 10(exp -6) solar mass/yr, and (c) for the very fast optically visible outflow is approximately equal 5 x 10(exp -7) solar mass/yr. The disk mass is approximately equal 6 x 10(exp -3) solar mass. Grain photoelectric heating results in temperatures of 20-70 K in molecular gas of the slow outflow. The (13)C/(12)C abundance ratio in M1-16 is found to be 0.33, quite possibly the highest found for any evolved object. Upper limits for the (18)O/(16)O and (17)O/(16)O ratios were found to be consistent with the values found in AGB stars. A search for other molecular species in M1-16 resulted in the detection of the high-excitation species HCN, CN, (13)CN, HCO(+), and H(13)CO(+) and possibly N2H(+). Both the HCO(+)/HCN and CN/HCN line-intensity ratios are enhanced, the former by a very large factor, over the values found in the envelopes of AGB stars, probably as a result of enhancement of the CN and HCO(+) abundances due to photochemistry induced by the stellar UV. The CS J = 2-1, SiO J = 2-1 (v = 0), and SiS J = 6-5 lines were not detected to low levels. For the high-excitation molecules, adequate collisional excitation of rotational levels and survival against photodissociation by the UV radiation requires significant clumping of the molecular gas into clumps with H2 densities approximately 10(exp 5)/cu cm. The IRAS fluxes of M1-16, assuming negligible contribution from line emission, imply the presence of about (1.7-0.4) x 10(exp -3) solar mass of cool dust (temperature around 50 K) and a smaller quantity, (2.7-3.1) x 10(exp -6) solar mass, of warmer dust (temperature around 125 K) for a power-law emissivity index p = 1-2. The evolutionary nature of M1-16 cannot be explained by existing single-star models of post-AGB evolution. The very high (13)C/(12)C abundance ratio in M1-16 suggests a possible evolutionary connection between M1-16 and the rare class of J-type silicate-carbon stars which also have high (13)C/(12)C ratios and are thought to be binary systems with accretion disks.

Sahai, Raghvendra↗
NASA NTRS1994

Physical and chemical structure of the IC 63 nebula. 1: Millimeter and far-infrared observations

We present results of a (sub)millimeter and far-infrared study of the reflection/emission nebula IC 63, located close to the BO.5p star gamma Cas. The source has been mapped in the (12)CO 2 - 1 and 3 - 2, (13)CO 2 - 1, and CS 2 - 1 lines and shows a small molecular cloud less than 1'x 2' in extent, which coincides with the brightest optical nebulosity and IRAS 100 micrometer emission. IC 63 is therefore an excellent example of a nearby (d approximately = 230 pc), edge-on photon-dominated region (PDR). Various other molecules have been observed at the peak position through their rotational transitions, in order to probe the physical parameters and to derive abundances. The measured CO, HCO(+) HCN, CS and H2CO line ratios suggest that the cloud is warm, T approximately = 50 K, and dense, n (H2) approximately = 5 x 10(exp 4)/cu cm. Excitation of molecules by electrons may play a significant role in this PDR. On the basis of these physical conditions, column densities have been determined from the observed line strengths. Several different methods are discussed to constrain the H2 column density, including the use of measured submillimeter continuum fluxes. The resulting abundances of species such as CN and CS are similar to those found in cold, dark clouds like TMC-1 and L134N. However, the abundances of other simple molecules such as HNC, HCO(+) and possibly C2H are lower by factors of at least three, probably because of the enhanced photodissociation rates at a distance of 1.3 pc from a B star. Surprisingly, only the abundance of the H2S molecule appears enhanced. More complex, volatile molecules such as CH3OH CH3CN and HNCO, and the sulfur-oxides SO and SO2 have not been found in this cloud. Limited observations of molecules in the reflection nebulea NGC 2023 are presented as well, and the resulting molecular abundances are compared with those found for IC 63.

Jansen, David J.↗
NASA NTRS1995

Thermodynamics of Strecker synthesis in hydrothermal systems

Submarine hydrothermal systems on the early Earth may have been the sites from which life emerged. The potential for Strecker synthesis to produce biomolecules (amino and hydroxy acids) from starting compounds (ketones, aldehydes, HCN and ammonia) in such environments is evaluated quantitatively using thermodynamic data and parameters for the revised Helgeson-Kirkham-Flowers (HKF) equation of state. Although there is an overwhelming thermodynamic drive to form biomolecules by the Strecker synthesis at hydrothermal conditions, the availability and concentration of starting compounds limit the efficiency and productivity of Strecker reactions. Mechanisms for concentrating reactant compounds could help overcome this problem, but other mechanisms for production of biomolecules may have been required to produce the required compounds on the early Earth. Geochemical constraints imposed by hydrothermal systems provide important clues for determining the potential of these and other systems as sites for the emergence of life.

Schulte, Mitchell↗
NASA NTRS1995

Photochemical modeling of Titan's atmosphere

We have developed a new photochemical model of Titan's atmosphere which includes all the important compounds and reactions in spherical geometry from the surface to 1240 km. Compared to the previous model of Yung et al. (1984), the most significant recent change in the reactions used is the updated methane dissociation scheme (Mordaunt et al. 1993). Moreover, the transfer of the solar radiation in the atmosphere and the photolysis rates have been calculated by using a Monte Carlo code. Finally, the eddy diffusion coefficient profile is adjusted in order to fit the mean vertical distribution of HCN retrieved from millimeter groundbased observations of Tanguy et al. (1990); using new values for the boundary flux of atomic nitrogen (Strobel et al. 1992). We have run the model in both steady-state and diurnal modes, with 62 species involved in 249 reactions. There is little difference between diurnal and steady-state results. Overall our results are in a closer agreement with the abundances inferred from the Voyager infrared measurements at the equator than the Yung et al. results. We find that the catalytic scheme for H recombination invoked by Yung et al. only slightly improves the model results and we conclude that this scheme is not essential to fit observations.

Toublanc, D.↗
NASA NTRS1995

High angular resolution 30 microns observations of the Galactic Center

We have mapped the central 2 min (5 pc) of the Galaxy with 4 sec resolution at 30 microns, using the MSFC bolometer array on the NASA Infrared Telescope Facility at Mauna Kea. Complementary maps at 10 and 20 microns covering the same region were obtained contemporaneously with the same instrumentation. The maps encompass both the central cavity at the very center of the Galaxy and the disk of gas and dust which surrounds it. Our data show thermal emissions from dust particles within the cavity and - for the first time at this resolution - within the disk itself. The emission peaks at the position of IRS1 at all three wavelengths, and the 20/30 micron brightness ratio falls uniformly from this peak toward the outer regions of the source. The 30 micron emission correlates well with the HCN emission in the southwest portion of the circumnuclear disk and with the (O I) emission in the north. No feature is apparent at the position of SgrA at any of the three wavelengths. The circumnuclear disk was discovered from the KAO and has been extensively studied in both continuum and line emission in numerous subsequent flights. The poster will attempt to show how these latest ground-based observations intersect and build upon these airborne investigations.

Telesco, Charles M.↗
NASA NTRS1996

Spectroscopic Evidence for Interstellar Ice in Comet Hyakutake

Volatile compounds in comets are the most pristine materials surviving from the time of formation of the Solar System, and thus potentially provide information about conditions that prevailed in the primitive solar material. Moreover, comets may have supplied a substantial fraction of the volatiles on the terrestrial planets, perhaps including organic compounds that played a role in the origin of life on Earth. Here we report the detection of hydrogen isocyanide (HNC) in comet Hyakutake. The abundance of HNC relative to hydrogen cyanide (HCN) is very similar to that observed in quiescent interstellar molecular clouds, and quite different from the equilibrium ratio expected in the outermost solar nebula, where comets are thought to form. Such a departure from equilibrium has long been considered a hallmark of gas-phase chemical processing in the interstellar medium, suggesting that interstellar gases have been incorporated into the comet's nucleus, perhaps as ices frozen onto interstellar grains. If this interpretation is correct, our results should provide constraints on the temperature of the solar nebula, and the subsequent chemical processes that occurred in the region where comets formed.

Irvine, W. M.↗