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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Theoretical characterization of the reaction CH3 + OH yields CH3OH yields products - The (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO channels

The potential energy surface (PES) for the CH3OH system has been characterized for the (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO product channels using complete-active-space self-consistent-field (CASSCF) gradient calculations to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration-interaction (CCI) calculations to refine the energetics. The (1)CH2 + H2O channel is found to have no barrier. The long range interaction is dominated by the dipole-dipole term, which orients the respective dipole moments parallel to each other but pointing in opposite directions. At shorter separations there is a dative bond structure in which a water lone pair donates into the empty 'a' orbital of CH2. Subsequent insertion of CH2 into an OH bond of water have barriers located at -5.2 kcal/mol and 1.7 kcal/mol, respectively, with respect to CH3 + OH. From comparison of the computed energetics of the reactants and products to known thermochemical data it is estimated that the computed PES is accurate to plus or minus 2 kcal/mol.

Walch, Stephen P.↗
NASA NTRS1993

Core formation, wet early mantle, and H2O degassing on early Mars

Geophysical and geochemical observations strongly suggest a 'hot origin of Mars,' i.e., the early formation of both the core and the crust-mantle system either during or just after planetary accretion. To consider the behavior of H2O in the planetary interior it is specifically important to determine by what mechanism the planet is heated enough to cause melting. For Mars, the main heat source is probably accretional heating. Because Mars is small, the accretion energy needs to be effectively retained in its interior. Therefore, the three candidates of heat retention mechanism are discussed first: (1) the blanketing effect of the primordial H2-He atmosphere; (2) the blanketing effect of the impact-induced H2O-CO2 atmosphere; and (3) the higher deposition efficiency of impact energy due to larger impacts. It was concluded that (3) the is the most plausible mechanism for Mars. Then, its possible consequence on how wet the early martian mantle was is discussed.

Kuramoto, K.↗
NASA NTRS1993

Impact of the CO2 and H2O clouds of the Martian polar hood on the polar energy balance

Clouds covering extensive areas above the martian polar caps have regularly been observed during the fall and winter seasons of each hemisphere. These 'polar hoods' are thought to be made of H2O and CO2. In particular, the very cold temperatures observed during the polar night by Viking and Mariner 9 around both poles have been identified as CO2 clouds and several models, including GCM, have indicated that the CO2 can condense in the atmosphere at all polar latitudes. Estimating the impact of the polar hood clouds on the energy balance of the polar regions is necessary to model the CO2 cycle and address puzzling problems like the polar caps assymetry. For example, by altering the thermal radiation emitted to space, CO2 clouds alter the amount of CO2 that condenses during the fall and winter season. The complete set of Viking IRTM data was analyzed to define the spatial and temporal properties of the polar hoods, and how their presence affects the energy radiated by the atmosphere/caps system to space was estimated. The IRTM observations provide good spatial and temporal converage of both polar regions during fall, winter, and spring, when a combination of the first and the second Viking year is used. Only the IRTM brightness temperatures at 11, 15, and 20 microns are reliable at martian polar temperatures. To recover the integrated thermal fluxes from the IRTM data, a simple model of the polar hood, thought to consist of 'warm' H2O clouds lying above colder and opaque CO2 clouds was developed. Such a model is based on the analysis of the IRIS spectra, and is consistent with the IRTM data used.

Forget, Francois↗
NASA NTRS1994

On Io's 2.788-micron band: Origin by SO2 or H2O?

Laboratory reflectance spectra of SO2 frost and ice and thin H2O frost show that the recently reported band at 2.788 microns in Io's disk-integrated spectrum can be qualitatively explained by the presence of solid SO2 on Io's surface. However, the reported width of the Io band is too great to be explained by SO2 frost or ice alone. Lab spectra presented here, and other data cited here, show clearly that solid SO2 has a strong band at 2.789 microns, and that Io should have such a band. These results do not support the claim of Bregman et al. that H2O is the primary cause of the Io band.

Nash, Douglas B.↗
NASA NTRS1994

Photodissociation of O2 and H2O in the middle atmosphere: Comparison of numerical methods and impact on model O3 and OH

We have compared three photochemical diurnal models of O3 and OH in the upper stratosphere and mesosphere which use different techniques for calculating the absorption of solar ultraviolet radiation by the O2 Schumann-Runge bands. One model uses a detailed line-by-line representation of the O2 cross section from 1750-2050 A, while the two others use lower resolution, parameterized cross sections. Using the parameterized cross sections, the calculated O3 profiles for both day and night agree with those obtained from the line-by-line model to within 6%. This appears to eliminate inaccuracies in the parameterized O2 cross section as a major cause of previously reported model O3 deficits. A portion of the residual differences from the line-by-line model are attributed to inaccuracies in the calculated H2O photolysis rate. A parameterized H2O cross section is offered which improves the accuracy of this calculation.

Siskind, David E.↗
NASA NTRS1994

The influence of H2O line blanketing on the spectra of cool dwarf stars

We present our initial results of model atmosphere calculations for cool M dwarfs using an opacity sampling method and a new list of H2O lines. We obtain significantly improved fits to the infrared spectrum of the M dwarf VB10 when compared to earlier models. H2O is by far the dominant opacity source in cool stars. To illustrate this, we show the Rosseland mean of the total extinction under various assumptions. Our calculations demonstrate the importance of a good treatment of the water opacities in cool stars and the improvements possible by using up-to-date data for the water line absorption.

Allard, F.↗
NASA NTRS1993

Northern hemisphere mid-stratosphere vortex processes diagnosed from H2O, N2O and potential vorticity

Microwave Limb Sounder (MLS) H2O Cryogenic Limb Array Etalon Spectrometer (CLAES) N2O and potential vorticity calculated from UK Meteorological Office data are used to study mid-stratospheric vortex processes in the northern hemisphere winter of 1991-1992. Areas of moist air (at approx. 20 hPa) and N2O-poor air (at approx. 10hPa) are well-correlated with high values of potential vorticity and there is little or no large scale mixing across the vortex edge. We find evidence for the descent of relatively dry mesospheric air to the 840 K (approx. 10 hPa) level, as well as descent of moist air from the upper stratosphere to the 655 K (approx. 20 hPa) level. A reduction in the areas of the vortex and both the moist and H2O-poor regions is observed and there is evidence of moist and N2O-poor air parcels being extruded from the vortex.

Lahoz, W. A.↗
NASA NTRS1996

Interaction of Peroxynitric Acid with Solid H2O Ice

The uptake of peroxynitric acid (PNA), HO2NO2 or HNO4, on solid H2O ice at 193 K (-80 C) was studied using a fast flow-mass spectrometric technique. An uptake coefficient of 0.15 +/- 0.10 was measured, where the quoted uncertainty denotes 2 standard deviations. The uptake process did not result in the production of gas phase products. The composition of the condensed phase was investigated using programmed heating (3 K/min) of the substrate coupled with mass spectrometric detection of desorbed species. Significant quantities of HNO, and HNO3 desorbed from the substrates at temperatures above 225 K and 246 K, respectively. The desorbed HNO3, which was less than 9% of the desorbed HNO, and remained unchanged upon incubation of the substrate, was likely due to impurities in the HNO4 samples rather than reaction of HNO, on the substrate. The onset temperatures for HNO4 desorption increased with increasing H2O to HNO4 ratios, indicating that HNO4, like HNO3, tends to be hydrated in the presence of water. These observations suggest possible mechanisms for removal of HNO4 or repartitioning of total odd nitrogen species in the Earth's upper troposphere and stratosphere.

Li, Zhuangjie↗
NASA NTRS2000

Ultraviolet Irradiation of Naphthalene in H2O Ice: Implications for Meteorites and Biogenesis

The polycyclic aromatic hydrocarbon (PAH) naphthalene was exposed to ultraviolet radiation in H2O ice under astrophysical conditions, and the products were analyzed using infrared spectroscopy and high performance liquid chromatography. As we found in our earlier studies on the photoprocessing of coronene in H2O ice, aromatic alcohols and ketones (quinones) were formed. The regiochemistry of the reactions is described and leads to specific predictions of the relative abundances of various oxidized naphthalenes that should exist in meteorites if interstellar ice photochemistry influenced their aromatic inventory. Since oxidized PAHs are present in carbon-rich meteorites and interplanetary dust particles (IDPs), and ubiquitous in and fundamental to biochemistry, the delivery of such extraterrestrial molecules to the early Earth may have played a role in the origin and evolution of life.

Bernstein, Max P.↗
NASA NTRS1996

Quantum Mechanical Determination of Potential Energy Surfaces for TiO and H2O

We discuss current ab initio methods for determining potential energy surfaces, in relation to the TiO and H2O molecules, both of which make important contributions to the opacity of oxygen-rich stars. For the TiO molecule we discuss the determination of the radiative lifetimes of the excited states and band oscillator strengths for both the triplet and singlet band systems. While the theoretical radiative lifetimes for TiO agree well with recent measurements, the band oscillator strengths differ significantly from those currently employed in opacity calculations. For the H2O molecule we discuss the current results for the potential energy and dipole moment ground state surfaces generated at NASA Ames. We show that it is necessary to account for such effects as core-valence Correlation energy to generate a PES of near spectroscopic accuracy. We also describe how we solve the ro-vibrational problem to obtain the line positions and intensities that are needed for opacity sampling.

Langhoff, Stephen R.↗
NASA NTRS2003

Seasonal Mapping of HDO and H2O in the Martian Atmosphere

We report investigations of HDO and H2O on Mars using CSHELL at the NASA IRTF, on dates that span an entire Mars year. Our objective is to understand whether deuterium is preferentially sequestered in the polar regions, and to determine whether the two polar caps are equivalent in that regard. The instrument slit is typically positioned N-S along the central meridian resulting in a one-dimensional map of HDO (1997- 2003) and/or H2O (2001-2003). Column burdens are extracted at one arc-second intervals along the slit, permitting a direct comparison of the D/H ratio at various latitudes and seasons.

M J Mumma↗
NASA NTRS2004

Measured Fluid Flow in an Active H2O-CO2 Geothermal Well as an Analog to Fluid Flow in Fractures on Mars: Preliminary Report

Water in the Earth's crust generally contains dissolved gases such as CO2. Models for both 'Blue Mars' (H2O-driven processes) and 'White Mars' (CO2-driven processes) predict liquid H2O with dissolved CO2 at depth. The fate of dissolved CO2 as this mixture rises toward the surface has not been quantitatively explored. Our approach is a variation on NASA's 'Follow the Water' as we 'Follow the Fluid' from depth to the surface in hydrothermal areas on Earth and extrapolate our results to Mars. This is a preliminary report on a field study of fluid flow in a producing geothermal well. For proprietary reasons, the name and location of this well cannot be revealed, so we have named it 'Earth1' for this study.

Kieffer, Susan W.↗
NASA NTRS2007

Regulation of H2O and CO in Tropical Tropopause Layer by the Madden-Julian Oscillation

Impacts of the Madden-Julian oscillation (MJO) on the water vapor (H2O) and carbon monoxide (CO) abundances in the tropical tropopause layer (TTL) are investigated using Aura Microwave Limb Sounder (MLS) data for November 2004 to May 2005. The effects of the eastward propagation of MJO on H2O and CO abundances in the TTL are evident. Deep convection transports H20 into the upper troposphere up to about the 355-365 K level. Around the 365-375 K level, a dry anomaly is collocated with a cold anomaly, which is above a warm anomaly located near the region of convection enhancement. Tropical mean H20 at 375 K is regulated by the MJO through convection enhancement and coherent with the local MJO-related temperature variation. The locations of dehydration follow the eastward propagation of convection enhancement and its area extent depends on the phase of the MJO. Enhancement of deep convection associated with the MJO also injects CO from the lower troposphere to the TTL up to 375 K. However, tropical mean CO at 375 K responds instantaneously to the large injection event occurring over the African continent.

Wong, Sun↗
NASA NTRS2010

Uncertainties Associated with Theoretically Calculated N2-Broadened Half-Widths of H2O Lines

With different choices of the cut-offs used in theoretical calculations, we have carried out extensive numerical calculations of the N2-broadend Lorentzian half-widths of the H2O lines using the modified Robert-Bonamy formalism. Based on these results, we are able to thoroughly check for convergence. We find that, with the low-order cut-offs commonly used in the literature, one is able to obtain converged values only for lines with large half-widths. Conversely, for lines with small half-widths, much higher cut-offs are necessary to guarantee convergence. We also analyse the uncertainties associated with calculated half-widths, and these are correlated as above. In general, the smaller the half-widths, the poorer the convergence and the larger the uncertainty associated with them. For convenience, one can divide all H2O lines into three categories, large, intermediate, and small, according to their half-width values. One can use this division to judge whether the calculated half-widths are converged or not, based on the cut-offs used, and also to estimate how large their uncertainties are. We conclude that with the current Robert- Bonamy formalism, for lines in category lone can achieve the accuracy requirement set by HITRAN, whereas for lines in category 3, it 'is impossible to meet this goal.

Ma, Q.↗
NASA NTRS2010

Pair Identity and Smooth Variation Rules Applicable for the Spectroscopic Parameters of H2O Transitions Involving High-J States

Two basic rules (i.e. the pair identity and the smooth variation) applicable for H2O transitions involving high-J states have been discovered. The origins of these rules are the properties of the energy levels and wavefunctions of H2O states with the quantum number J above certain boundaries. As a result, for lines involving high-J states in individually defined groups, all their spectroscopic parameters (i.e. the transition wavenumber, intensity, pressure-broadened half-width, pressure-induced shift, and temperature exponent) must follow these rules. One can use these rules to screen spectroscopic data provided by databases and to identify possible errors. In addition, by using extrapolation methods within the individual groups, one is able to predict the spectroscopic parameters for lines in this group involving very high-J states. The latter are required in developing high-temperature molecular spectroscopic databases such as HITEMP.

Ma, Q.↗
NASA NTRS2012

Nucleobases and Prebiotic Molecules in Organic Residues Produced from the Ultraviolet Photo-Irradiation of Pyrimidine in NH3 and H2O+NH3 Ices

Although not yet identified in the interstellar medium (ISM), N-heterocycles including nucleobases the information subunits of DNA and RNA are present in carbonaceous chondrites, which indicates that molecules of biological interest can be formed in non-terrestrial environments via abiotic pathways. Recent laboratory experiments and ab-initio calculations have already shown that the irradiation of pyrimidine in pure H2O ices leads to the formation of a suite of oxidized pyrimidine derivatives, including the nucleobase uracil. In the present work, NH3:pyrimidine and H2O:NH3:pyrimidine ice mixtures with different relative proportions were irradiated with UV photons under astrophysically relevant conditions. Liquid- and gas-chromatography analysis of the resulting organic residues has led to the detection of the nucleobases uracil and cytosine, as well as other species of prebiotic interest such as urea and small amino acids. The presence of these molecules in organic residues formed under abiotic conditions supports scenarios in which extraterrestrial organics that formed in space and were subsequently delivered to telluric planets via comets and meteorites could have contributed to the inventory of molecules that triggered the first biological reactions on their surfaces.

Nuevo, Michel↗
NASA NTRS2012

Near-Infrared Band Strengths of Molecules Diluted in N2 and H2O Ice Mixtures Relevant to Interstellar and Planetary Ices

The relative abundances of ices in astrophysical environments rely on accurate laboratory measurements of physical parameters, such as band strengths (or absorption intensities), determined for the molecules of interest in relevant mixtures. In an extension of our previous study on pure-ice samples, here we focus on the near-infrared absorption features of molecules in mixtures with the dominant components of interstellar and planetary ices, H2O and N2. We present experimentally measured near-infrared spectral information (peak positions, widths, and band strengths) for both H2O- and N2-dominated mixtures of CO (carbon monoxide), CO2 (carbon dioxide), CH4 (methane), and NH3 (ammonia). Band strengths were determined during sample deposition by correlating the growth of near-infrared features (10,000-4000 per centimeter, 1-2.5 micrometers) with better-known mid-infrared features (4000-400 per centimeter, 2.5-25 micrometers) at longer wavelengths.

Strengths↗
NASA NTRS2012

Theoretical Studies of N2-broadened Half-widths of H2O Lines Involving High j States

Based on the properties of the energy levels and wave functions of H2O states, one can categorize H2O lines into individually defined groups such that within the same group, the energy levels and the wave functions associated with two paired lines have an identity property while those associated with different pairs have a similarity property. Meanwhile, by thoroughly analyzing processes used to calculate N2-broadened half-widths, it was found that the 'Fourier series' of W(sup a)(sub L(sub 1))(sub K(sub 1))(sub K(sub 1)) (t; j(sub f) T(sub f) and W(sup a)(sub L(sub 1))(sub K(sub 1))(sub K(sub 1)) (t; j(sub i) T(sub i), and a factor P(sub 222) (j(sub f) T(sub f) j(sub i) T(sub i)) are the key items in the Robert-Bonamy formalism to distinguish contributions to ReS2(r(sub c)) among different transitions of j(sub f) T(sub f) - j(sub i). However, these items are completely determined by the energy levels and the wave functions associated with their initial and final states and they must bear the latter's features as well. Thus, it becomes obvious that for two paired lines in the same group, their calculated half-widths must be almost identical and the values associated with different pairs must vary smoothly as their ji values vary. Thus, the pair identity and the smooth variation rules are established within individual groups of lines. One can use these rules to screen half-width data listed in HITRAN and to improve the data accuracies.

water↗