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At least 1,315 records · Page 73
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NASA NTRS1991

Infrared spectroscopy of cometary parent molecules

The wealth of information on cometary physics provided by high-resolution spectroscopy of the IR water transitions is discussed. Specifically, the absolute line intensities and spatial brightness profiles are used to determine water production rates and lifetimes; the relative line intensities and spatial brightness profiles are used to determine water production rates and lifetimes; the relative line intensities probe the kinetic temperature profile in the coma; the line widths and line positions shed light on the coma outflow dynamics; and the temporal variability in the lines provides information on the structure of the nucleus. These observations also make it possible to determine the water ortho-to-para ratio, which may elucidate the origin and/or evolution of cometary nuclei. Recent advances in IR instrumentation promise to extend sensitivities for parent molecule searches to relative abundances well below 1 percent, especially if cooled, earth-orbiting facilities are available.

Weaver, H. A.↗
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 NTRS1993

A survey of bimolecular ion-molecule reactions for use in modeling the chemistry of planetary atmospheres, cometary comae, and interstellar clouds - 1993 supplement

This is a supplement to a previous paper (Anicich & Huntress 1986). It is a survey of bimolecular positive ion-molecule reactions with potential importance to the chemistry of planetary atmospheres, cometary comae, and interstellar clouds. This supplement covers the literature from 1986 through 1991, with some additional citations missed in the original survey. Over 200 new citations are included. A table of reactions is listed by reactant ion, and cross-references are provided for both ionic and neutral reactants and also for both ionic and neutral products.

Anicich, V. G.↗
NASA NTRS1993

Intercomparison of stratospheric water vapor observed by satellite experiments - Stratospheric Aerosol and Gas Experiment II versus Limb Infrared Monitor of the Stratosphere and Atmospheric Trace Molecule Spectroscopy

A comparison is made of the stratospheric water vapor measurements made by the satellite sensors of the Stratospheric Aerosol and Gas Experiment II (SAGE II), the Nimbus-7 LIMS, and the Spacelab 3 Atmospheric Trace Molecule Spectroscopy (ATMOS) experiment. It was found that, despite differences in the measurement techniques, sampling bias, and observational periods, the three experiments have disclosed a generally consistent pattern of stratospheric water vapor distribution. The only significant difference occurs at high southern altitudes in May below 18 km, where LIMS measurements were 2-3 ppmv greater than those of SAGE II and ATMOS.

Chiou, E. W.↗
NASA NTRS1993

Formaldehyde and organic molecule production in astrophysical ices at cryogenic temperatures

Thermally promoted formaldehyde (H2CO) reactions in cryogenic ices have been studied to test their importance as a source of organic molecules in comets and interstellar ices. Ices containing H2CO, H2O, CH3OH, CO, and NH3 were investigated by using infrared spectroscopy. Small traces of NH3 (NH3/H2CO equal to or greater than 0.005) are sufficient to convert significant fractions (40 percent or greater) of the H2CO into more complex organics. However, H2CO reactions do not proceed without NH3. Spectral evidence for reaction onset appeared between 40 and 80 K, depending on the ice. Five distinct products were formed. These principally consist of polyoxymethylene and related derivatives. Polyoxymethylene itself was not made in significant amounts in cometary analogs. These products differ from those produced by ultraviolet and particle irradiation. The nature and relative amounts of the products depend on the initial composition, making these materials excellent tracers of a comet's history. About 3 percent of the organics in p-Halley's coma could have been produced by thermal H2CO reactions.

Schutte, W. A.↗
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↗
NASA NTRS1993

Structure and energetics of model amphiphilic molecules at the water liquid-vapor interface - A molecular dynamics study

A molecular dynamics study of adsorption of p-n-pentylphenol at infinite dilution at the water liquid-vapor interface is reported. The calculated free energy of adsorption is -8.8 +/- 0.7 kcal/mol, in good agreement with the experimental value of -7.3 kcal/mol. The transition between the interfacial region and the bulk solution is sharp and well-defined by energetic, conformational, and orientational criteria. At the water surface, the phenol head group is mostly immersed in aqueous solvent. The most frequent orientation of the hydrocarbon tail is parallel to the interface, due to dispersion interactions with the water surface. This arrangement of the phenol ring and the alkyl chain requires that the chain exhibits a kink. As the polar head group is being moved into the solvent, the chain length increases and the tail becomes increasingly aligned toward the surface normal, such that the nonpolar part of the molecule exposed to water is minimized. The same effect was achieved when phenol was replaced by a more polar head group, phenolate.

Pohorille, Andrew↗
NASA NTRS1992

Electron attachment to molecules at ultralow electron energies

Experimental techniques, both single-collision and multiple-collision, for studying electron attachment to molecules at energies below 0.1 eV are reviewed. Recent attachment results in HI, DI, F2, SF6, CCl4, and CFCl3 are examined from the point of view of threshold behavior (s- or p-wave), threshold energetics, and the temperature dependence of the attachment rate constant. An interesting application of the s-wave phenomenon to trace-species detection is given.

Chutjian, Ara↗
NASA NTRS1993

An experimental study of the organic molecules produced in cometary and interstellar ice analogs by thermal formaldehyde reactions

Results of an experimental study tracing thermal formaldehyde reactions in astrophysically relevant ices in dense molecular clouds are reported. The formaldehyde chemistry during warm-up of ices containing H2CO and one or more of the molecules H2O, CH3OH, CO, O2, and NH3 were monitored using IR spectroscopy. Conversion of H2CO into residues was observed to start at about 40 K for NH3:H2CO ices and at about 80 K in H2O-rich ices. A total of five different organic products of these reactions were distinguished: POM and reaction products of H2CO and H2O, CH3OH, and NH3. Given the measured reaction paths and efficiencies, it is estimated that on the order of 1 percent of the organics found in the coma of Comet P/Halley could have been produced by thermal formaldehyde reactions taking place in the nucleus.

Schutte, W. A.↗
NASA NTRS1993

Collision-induced absorption in mixtures of symmetrical linear and tetrahedral molecules - Methane-nitrogen

The far infrared absorption of a CH4-N2 mixture was measured at 297, 195, and 162 K from 30 to 650/cm. The spectral invariants gamma1 and alpha1, proportional, respectively, to the zeroth and first spectral moments, due to bimolecular collisions between CH4 and N2 were obtained from these data and compared with theoretical values. The theory for collision-induced dipoles between a tetrahedral and a diatomic or symmetrical linear molecule includes contributions not previously considered. Whereas the theoretical values of gamma1 are only somewhat greater than experiment at all temperatures, the theoretical values of alpha1 are significantly lower than the experimental values. From the theoretical spectral moments for the various induced dipole components, the parameters of the BC shape were computed, and theoretical spectra were constructed. Good agreement was obtained at the lower frequencies, but with increasing frequencies the theoretical spectra were increasingly less intense than the experimental spectra. Although the accuracy of the theoretical results may suffer from the lack of a reliable potential function, it does not appear that this high frequency discrepancy can be removed by any conceivable modification in the potential.

Birnbaum, G.↗
NASA NTRS1951

A Comparison of Theory and Experiment for High-speed Free-molecule Flow

A comparison is made of free-molecule-flow theory with the results of wind-tunnel tests performed to determine the drag and temperature-rise characteristics of a transverse circular cylinder. The measured values of the cylinder center-point temperature confirmed the salient point of the heat-transfer analysis which was the prediction that an insulated cylinder would attain a temperature higher than the stagnation temperature of the stream. Good agreement was obtained between the theoretical and the experimental values for the drag coefficient.

Stalder, Jackson R↗
NASA NTRS1994

Quantum chemistry and excited states: First investigations on pyrene-like molecules

Although the calculations are expected to be accurate within 10%, it follows then that there cannot be proposed unquestionable one-to-one attribution due to the density of the DIB's (Diffuse Interstellar Bands). Nevertheless, it has been shown that if one is interested in the experimental study of methyl-pyrene cations, for example, then, the most promising candidate is the 1-methyl isomer: this isomer has been investigated by d'Hendecourt and Leger (1993,1994) and their spectrum shows very striking features in very good agreement with both our calculations and a few DIB's. However, 1-methyl-pyrene cation is not the only product susceptible of being formed in this experiment, and further investigations are in progress to give a complete interpretations of the results. This preliminary report on pyrene-like molecules illustrates the role that theoretical calculations can ply in both the design and the interpretation of experiments.

Parisel, Olivier↗
NASA NTRS1995

Algebraic theory of molecules

An algebraic formulation of quantum mechanics is presented. In this formulation, operators of interest are expanded onto elements of an algebra, G. For bound state problems in nu dimensions the algebra G is taken to be U(nu + 1). Applications to the structure of molecules are presented.

Iachello, Franco↗
NASA NTRS1994

Simulated microgravity does not alter epithelial cell adhesion to matrix and other molecules

Microgravity has advantages for the cultivation of tissues with high fidelity; however, tissue formation requires cellular recognition and adhesion. We tested the hypothesis that simulated microgravity does not affect cell adhesion. Human colorectal carcinoma cells were cultured in the NASA Rotating Wall Vessel (RWV) under low shear stress with randomization of the gravity vector that simulates microgravity. After 6 - 7 days, cells were assayed for binding to various substrates and compared to cells grown in standard tissue culture flasks and static suspension cultures. The RWV cultures bound as well to basement membrane proteins and to Carcinoembryonic Antigen (CEA), an intercellular adhesion molecule, as control cultures did. Thus, microgravity does not alter epithelial cell adhesion and may be useful for tissue engineering.

Jessup, J. M.↗
NASA NTRS1995

Very low temperature formaldehyde reactions and the build-up of organic molecules in comets and interstellar ices

We have investigated thermally promoted reactions of formaldehyde (H2CO) in very low temperature ices. No such reactions occurred in ices of pure formaldehyde. However, addition of trace amounts of ammonia (NH3) were sufficient to catalyze reactions at temperatures as low as 40 K. Similar reactions could take place in interstellar ices and in Comets and produce considerable amounts of organic molecules.

Schutte, W. A.↗
NASA NTRS1995

Hubble Space Telescope observations of C2 molecules in diffuse interstellar clouds

Interstellar C2 F-X (1342 A) and D-X (2313 A) bands in the spectrum of zeta Oph were detected using the Goddard High-Resolution Spectrograph (GHRS) on the Hubble Space Telescope (HST). The total C2 column density is (1.79 +/- 0.06) 10(exp 13)/sq cm for an adopted f-value of 0.0545 for the 2313 A band of the Mulliken (D-X) system. Relative f-values for the 0-0 F-X, 0-0 D-X, and 2-0 A-X (Phillips) bands are derived by combining ultraviolet and near-infrared spectra: f(sub 00 sup FX)/f(sub 00 sup DX) = 1.83 +/- 0.18 and f(sub 20 sup AX)/f(sub 00 sup DX) = 0.0226 +/- 0.0029. For the Mulliken system, lines are detected up to a rotational level J double prime = 24. The relative populations along the rotational ladder are shown to be consistent with the physical and environmental conditions suggested by other diagnostics. Interstellar C2 molecules were detected towards zeta Per (N(C2) = (0.80 +/- 0.23) 10(exp 13)) but not towards Beta(sup 1), pi, and omega(sup 1) Sco(N(C2) less than or equal to 0.17 x 10(exp 13)/sq cm.

Lambert, David L.↗
NASA NTRS1994

Radiative excitation of molecules near powerful compact radio sources

In a recent paper, Barvainis & Antonucci searched for and failed to detect CO J = 1 goes to 0 absorption from the obscuring torus in the nearby powerful radio galaxy Cygnus A. We show that a plausible explanation for the lack of absorption (assuming that the ionization parameter within the torus is low enough for the gas to be molecular) is that radiative excitation of the CO molecules by the nonthermal radio continuum increases the excitation temperature of the lower rotational levels substantially, reducing the optical depths. The excitation temperature may approach the brightness temperature of the radio source at high enough flux-to-density ratios. Heating of the gas by the nonthermal excitation may also be important. We discuss the region of parameter space in which this excitation mechanism will be important and the implications for observations of obscuring tori.

Maloney, Philip R.↗
NASA NTRS1995

Stratospheric and mesospheric pressure-temperature profiles from rotational analysis of CO2 lines in atmospheric trace molecule spectroscopy/ATLAS 1 infrared solar occultation spectra

A simple, classical, and expedient method for the retrieval of atmospheric pressure-temperature profiles has been applied to the high-resolution infrared solar absorption spectra obtained with the atmospheric trace molecule spectroscopy (ATMOS) instrument. The basis for this method is a rotational analysis of retrieved apparent abundances from CO2 rovibrational absorption lines, employing existing constituent concentration retrieval software used in the analysis of data returned by ATMOS. Pressure-temperature profiles derived from spectra acquired during the ATLAS 1 space shuttle mission of March-April 1992 are quantitatively evaluated and compared with climatological and meteorological data as a means of assessing the validity of this approach.

Stiller, G. P.↗