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At least 865 records · Page 48

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NASA NTRS1989

The composition of comets

The present discussion of recent studies concerning cometary composition gives attention to the results obtained by in situ measurements of Comet Halley's dust composition by Vega 1's impact mass spectrometer, which discovered a mineral fraction that appears to be CI chondritic, as well as an organic fraction consisting of highly unsaturated hydrocarbons. The mineral fraction of comets appears to form a core that is embedded in essentially organic material; the spectroscopic invisibility of carbon is due to its presence in the cometary dust. The mass of most dust particles is found to be in the 10 to the -12th to 10 to the -14th g range. A considerable fraction of the dust grains serves as an extended source of gas in the inner coma.

Jessberger, E. K.↗

NASA NTRS1989

Theoretical characterization of selected regions of the ground state potential surface of N2H2

The results of CASSCF/multireference contracted CI calculations with large atomic natural orbital basis sets are presented for selected regions of the N2H2 potential surface. The calculations focused on the addition of an H atom to HN2. This process involves four channels. Approach of the H atom along the HN bond leads to N2 + H2 with no barrier (H abstraction), while approach of the H atom to the other three positions leads to trans-HNNH, cis-HNNH, and NNH2, which are stable minima. These calculations provide the most accurate energetics for these three stable species obtained to date. Combining the results of these calculations with previous results for HN2 provides accurate thermochemical data on these important molecules.

Walch, Stephen P.↗

NASA NTRS1989

Lowest ionization potentials of Al2

Potential curves for the lowest two electronic states, X 2Sigma(+)g and A 2Pi(u), of Al2(+) were computed using complete active space SCF/multireference CI wave functions and large Gaussian basis sets. The lowest observable vertical ionization potential, to Al2(+) X 2Sigma(+)g, of the Al2 X 3 Pi(u) ground state is calculated to occur around 6.1 eV, in excellent agreement with the experimental range of 6.0 to 6.42 eV obtained in recent cluster ionization studies by Cox and co-workers. The second vertical ionization potential, to Al2(+) A 2Pi(u), occurs near 6.4 eV, also within the experimental range. The adiabatic IP of 5.90 eV is in good agreement with the value of 5.8 to 6.1 eV deduced by Hanley and co-workers from the difference in thresholds between collision induced dissociation processes of Al3(+). The computed IP values are somewhat larger than those deduced from branching ratios in cluster fragmentation experiments by Jarrold and co-workers. The observation of an ionization threshold below 6.42 eV is shown to be incompatible with an Al2 ground electronic state assignment of 3Sigma(-)g, but the separation between the two lowest states of Al2 is so small that it is likely that both are populated in the experiments, so that this does not provide unambiguous support for the recent theoretical assignment of the ground state as 3Pi(u).

Bauschlicher, Charles W., Jr.↗

NASA NTRS1989

Major element composition of stratospheric micrometeorites

Results are presented on an element-composition study conducted on 200 interplanetary dust particles (IDPs) collected with NASA's U2 and RB 47 aircraft at altitudes near 20 km. These IDPs could be classified into two major morphological types, i.e., the 'porous' and the 'smooth' particle types, which showed significant compositional differences. Namely, elemental abundances found in porous particles are closely matching those of the CI chondrites, while the smooth particle group displayed systematic Ca and Mg depletions and contained stoichiometric 'excess' oxygen, consistent with the presence of hydrous phases. This fact, together with the occurrence of carbonates, magnetite framboids, and layer silicates, provides evidence that at least a significant number of the smooth-type IDPs were processed by aqueous activity. It is hypothesized that extensive aqueous activity only occurs in asteroids (as opposed to comets) and that the smooth class of IDPs is of an asteroidal origin.

Schramm, L. S.↗

NASA NTRS1989

The permanent electric dipole moment of chromium monoxide

The permanent electric dipole moments for the X 5Pi and B 5pi states of gas-phase CrO have been experimentally determined using the sub-Doppler optical technique of intermodulated fluorescence spectroscopy in conjunction with the Stark effect. The measured values are 3.88 + or - 0.13 and 4.1 + or - 1.8 D for the X and B states, respectively. The theoretical values determined for the X state using multireference CI iterative-natural-orbital and finite-field calculations are in excellent agreement with the experimental value.

Steimle, Timothy C.↗

NASA NTRS1989

Theoretical characterization of the potential energy surface for H + O2 yields HO2(asterisk) yields HO + O. II - The potential for H atom exchange in HO2

The results of CASSCF multireference contracted CI calculations with large ANO basis sets are presented for the exchange region of the HO2 potential-energy surface. The saddle point for H atom exchange is about 13 kcal/mol below the energy of H + O2; therefore, this region of the surface should be accessible during H + O2 recombination and methathesis reactions.

Walch, Stephen P.↗

NASA NTRS1989

Chemical, isotopic and mineralogical evidence for the origin of matrix in ordinary chondrites

Results are presented of a combined chemical, isotopic, and mineralogical study of fine-grained opaque matrix material from a type-3 ordinary chondrite Allan Hills A77299. It was found that the matrix of this chondrite (in contrast to chondrules) shows no siderophile element depletions and is remarkably unfractionated relative to CI chondrites. It was also found that the matrix lump has a unique oxygen isotopic composition which lies below the terrestrial fractionation line and differs markedly from the composition of fine-grained matrix lumps and chondrule rims from Semarkona chondrules (Grossman and Wasson, 1987; Grossman et al., 1987); the mineralogy and textures of the matrix lump (which consists of rare angular grains of pyroxene and olivine embedded within a ground-mass of rounded fine-grained olivines), as well as its major element composition, are typical of matrix material of other type-3 chondrites studied. It is concluded that the matrix lump in these chondrites consists largely of material that formed by annealing of amorphous presolar dust or nebular condensates.

Brearley, Adrian J.↗

NASA NTRS1989

Geological and geochemical record of 3400-million-year-old terrestrial meteorite impacts

Beds of sand-sized spherules in the 3400-million-year-old Fig Tree Group, Barberton Greenstone belt, South Africa, formed by the fall of quenched liquid silicate droplets into a range of shallow- to deep-water depositional environments. The regional extent of the layers, their compositional complexity, and lack of included volcanic debris suggest that they are not products of volcanic activity. The layers are greatly enriched in iridium and other platinum group elements in roughly chondritic proportions. Geochemical modeling based on immobile element abundances suggests that the original average spherule composition can be approximated by a mixture of fractionated tholeiitic basalt, komatiite, and CI carbonaceous chondrite. The spherules are thought to be the products of large meteorite impacts on the Archean earth.

Lowe, Donald R.↗

NASA NTRS1989

The dissociation energy of N2

The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with the most elaborate multireference CI (configuration interaction) wave functions and largest basis sets currently feasible, it is possible to obtain agreement to within about 2 kcal/mol, or 1 percent of the dissociation energy. At this level it is necessary to account for core-valence correlation effects and to include up to h-type functions in the basis. The effect of i-type functions, the use of different reference configuration spaces, and basis set superposition error were also investigated. After discussing these results, the remaining sources of error in our best calculations are examined.

Almloef, Jan↗

NASA NTRS1989

General contraction of Gaussian basis sets. Part 2: Atomic natural orbitals and the calculation of atomic and molecular properties

A recently proposed scheme for using natural orbitals from atomic configuration interaction (CI) wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outmost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital (ANO) sets.

Almloef, Jan↗

NASA NTRS1989

Identification of solar nebula condensates in interplanetary dust particles and unequilibrated ordinary chondrites

Orthopyroxene and olivine grains, low in FeO, but containing MnO contents up to 5 wt percent were found in interplanetary dust particles (IDP) collected in the stratosphere. The majority of olivines and pyroxenes in meteorites contain less than 0.5 wt percent MnO. Orthopyroxenes and olivines high in Mn and low in FeO have only been reported from a single coarse grained chondrule rim in the Allende meteorite and from a Tieschitz matrix augite grain. The bulk MnO contents of the extraterrestrial dust particles with high MnO olivines and pyroxenes are close to CI chondrite abundances. High MnO, low FeO olivines and orthopyroxenes were also found in the matrix of Semarkona, an unequilibrated ordinary chondrite. This may indicate a related origin for minerals in extraterrestrial dust particles and in the matrix of unequilibrated ordinary chondrites.

Kloeck, W.↗

NASA NTRS1989

The dissociation energy of He2(+)

Ab initio potential energy curves for He2(+) are computed using full CI wavefunctions in conjuction with large Gaussian and Slater basis sets. The computed curves yield rotational-vibrational transitions with errors of less than 1/cm. They also yield quasi-bound levels with energies and lifetimes in reasonable agreement with translational spectroscopy measurements. The best D(e) is estimated to be 2.470 eV. Green's function Monte Carlo calculations yield a very similar value, 2.466 + or - 0.005.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1989

The dissociation energy of N2

Almlof, Jan↗

NASA NTRS1990

Chemical characterization of a unique chondrite - Allan Hills 85085

Allan Hills 85085 is a new and very important addition to the growing list of unique carbonaceous chondrites because of its unique chemical and mineralogical properties. This chemical study provides more precise data on the major, minor, and trace element characteristics of ALH85085. ALH85085 has compositional, petrological, and isotopic affinities to AL Rais and Renazzo, and to Bencubbin-Weatherford. The similarities to Al Rais and Renazzo suggest similar formation locations and thermal processing, possibly in the vicinity of CI chondrites. Petrologic, compositional and isotopic studies indicate that the components that control the abundance of the various refractory and volatile elements were not allowed to equilibrate with the nebula as conditions changed, explaining the inconsistencies in the classification of these meteorites using known taxonomic parameters.

Gosselin, David C.↗

NASA NTRS1990

Phyllosilicates in the Mokoia CV carbonaceous chondrite - Evidence for aqueous alteration in an oxidizing environment

Most CV chondrites contain little if any phyllosilicate mineralization. A petrographic and transmission electron microscopy study of the Mokoia CV carbonaceous chondrite shows that the matrix, chondrules, aggregates, and inclusions all contain considerable amounts of phyllosilicates. The mineralogy and occurrence of phyllosilicates in Mokoia differ from those in the CI and CM chondrites. The differences suggests that aqueous alteration of the three meteorite groups probably occurred under a variety of conditions.

Tomeoka, Kazushige↗

NASA NTRS1990

Aqueous alteration in the Kaba CV3 carbonaceous chondrite

Results from TEM and SEM examinations of the Kaba CV3 carbonaceous chondrite are presented, showing that the chondrules and the matrix of Kaba have undergone pervasive low-temperature aqueous alteration, resulting in the formation of Fe-bearing saponite from glass and enstatite in chondrules, and from anhydrous silicates in matrix. The alteration products in Kaba were found to resemble those in other aqueously altered carbonaceous chondrites such as the Mokoia CV3 and in Orgueil CI chondrites and Y-82162 chondrites. However, Kaba lacks the abundant high-Al phyllosilicates, reported for CAIs from Mokoia, and the serpentine and ferrihydrite, found in Orgueil.

Keller, Lindsay P.↗

NASA NTRS1990

The interpretation of solar system abundances at the N = 50 neutron shell

New data on CI chondrite abundances demonstrate a high degree of smoothness for the A = 75 - 100 mass range for odd A nuclei, except a single element peak at K ascribable to the s-process peak for the N = 50 neutron shell. Literature estimates of s-process abundances, Ns, permit a smooth Ns curve to be drawn; however the resultant 'non-s' abundance curve (nominally r-process) does not show a peak analogous to peaks associated with the N = 82 or 126 shells. Assuming the systematics of the r-process even and odd A abundance peaks at the N = 82 and 126 shells apply to N = 50, the odd A r-process peak for N = 50 can be obtained, which in turn permits a new calculation of Ns for odd A.

Burnett, D. S.↗

NASA NTRS1989

PAH in the laboratory and interstellar space

The theory that polycyclic aromatic hydrocarbons (PAHs) are a constituent of the interstellar medium, and a source of the IR emission bands at 3.3, 6.2, 7.7, 8.6, and 11.3 microns is being studied using PAH containing acid insoluble residue of the Orgueil CI meteorite and coal tar. FTIR spectra of Orgueil PAH material that has undergone thermal treatment, and a solvent insoluble fraction of coal tar that has been exposed to hydrogen plasma are presented. The UV excided luminescence spectrum of a solvent soluble coal tar film is also shown. Comparison of the lab measurements with observations appears to support the interstellar PAH theory, and shows the process of dehydrogenation expected to take place in the interstellar medium.

Wdowiak, Thomas J.↗