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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Molecular processes in a high temperature shock layer

The development of techniques for the calculation of electron capture widths, electronic wave functions, cross sections and rates needed for the description of the dissociative recombination (DR) of molecular ions with electrons were described. The cross sections and rates were calculated by using harmonic oscillator wave functions for the ion and a delta function approximation for the continuum vibrational wave function in the repulsive dissociative channel. In order to obtain DR cross sections of quantitative accuracy, a computer program which solves the one dimensional nuclear motion wave equation was revised to calculate the cross sections and rates. The program and the new results are described. Included is a discussion of large windows found in the dissociative recombination cross sections from excited ion vibrational levels. These windows have not been previously reported in the literature. The magnitude of the DR cross sections for several dissociative routes are sensitive to the location of the crossing of the neutral and ion potential curves. Studies of the effects of basis set and CI wave function size on vertical excitation energies are described. Preliminary studies on N2 and O2 using large scale wave functions are also reported.

Guberman, S. L.↗
NASA NTRS1992

A three-dimensional axisymmetric photochemical flow model of the cometary 'inner' shock layer

Assuming the Newtonian thin layer approximation to describe the structure of the shock layer between the cometary 'ionopause' and the inner shock, a 3D axisymmetric photochemical flow model of this layer is constructed. While sources of ions in this layer are the flow across the inner shock and photoionization of neutrals within it, the sinks are the flow into the flanks and dissociative recombination, the latter being the dominant one. For Halley's comet at the time of the Giotto encounter, the calculated thickness of the layer is very small, typically about 100 km for expected values of the dissociative-recombination coefficient. This is not inconsistent with the observations. The lateral flow speed near the point of encounter (inbound) is about 0.9 km/s, while the sonic line is at an angle of about 50 deg to the sun-comet line. Testing the validity of this model will have to await a cometary rendezvous mission such as the proposed CRAF/Cassini mission.

Damas, M. C.↗
NASA NTRS1994

The flow in the cometosheath of comet Halley

A quasi-one-dimensional, single-fluid model is used to examine the cometosheath flow along the Sun-comet axis at comet, Halley. The effects of mass loading, dissociative recombination, magnetic field line curvature, ion-neutral drag, and flow divergence on the submagnetosonic flow in this region are discussed. In particular, the inclusion of the flow divergence, which is achieved by allowing the central flow tube area to increase toward the comet, is necessary to bring the cometosheath flow to stagnation at the subsolar point of the ionopause. The cometosheath flow and field profiles are determined for two assumed values of the electron-ion dissociative recombination rate. The model calculations performed using the higher recombination rate are shown to be in better agreement with the Giotto data at comet Halley.

Damas, M. C.↗
NASA NTRS1991

Theoretical studies of important processes in planetary and comet atmospheres

The dissociative recombination (DR) of the AB(+) molecular ion with an electron has been shown to be an important component in the detailed interpretation of planetary ionosphere data. A first principles theoretical approach is developed for calculating the DR cross sections and rates for AB(+) molecular ions. The calculations focus on O2(+) and N2(+) DR, and are the first to include the indirect DR mechanism (Ryberg vibrational levels below v = 0 level of ion) for a molecule larger than H2(+). The importance of electron capture width in calculating the cross sections and rates is also examined. Electron capture widths are given for all states of O2 that are of importance to DR (lowest 10 vibrational levels of ion). Knowledge of the details of dissociative recombination will be needed for interpretation of data from future interplanetary and comet atmospheric studies.

Guberman, Steven L.↗
NASA NTRS1990

The red and green lines of atomic oxygen in the nightglow of Venus

O(1D) and O(1S), the excited states that give rise to the atomic oxygen red and green lines, are produced in the Venus nightglow in dissociative recombination of O2(+). The emissions should also be excited by precipitation of soft electrons, the suggested source of the 'auroral' emission features of atomic oxygen at 1304 and 1356 A, which have been reported from observations of the Pioneer Venus Orbiter Ultraviolet Spectrometer. No emisison at 6300 or 5577 A was detected, however, by the visible spectrophotometers on the Soviet spacecraft Veneras 9 and 10; upper limits have been placed on the intensities of these features. The constraints placed on models for the auroral production mechanism by the Venera upper limits by modeling the intensities of the red and green lines in the nightglow are evaluated, combining a model for the vibrational distribution of O2(+) on the nightside of Venus with rate coefficients recently computed by Guberman for production of O(1S) and O(1D) in dissociative recombination of O2(+) from different vibrational levels. The integrated overhead intensities are 1 - 2 R for the green line and about 46 R for the red line.

Fox, J. L.↗
NASA NTRS1988

A survey of the reaction rate constants for the thermal dissociation and recombination of nitrogen and oxygen

The objective of the present report is to survey the various values of forward and backward reaction rate constants used by investigators in the field of high-temperature (T greater than 2000 K) gas reactions involving nitrogen and oxygen only. The objective is to find those values that correlate well so that they can be used for the studies of hypersonic flow and supersonic combustion with reasonable confidence. Relatively good agreement among these various values is observed for temperatures lower than 10,000 K.

Marraffa, Lionel↗
NASA NTRS1990

Dissociation and recombination of positive holes in minerals

The formation mechanisms are described of positive holes - electronic defects in the O2 sublattice - with attention given to detecting the positive surface charge of minerals with these holes. Charge distribution analysis (CDA) is presented which measures dielectric polarization in an inhomogeneous field. CDA can be applied to the detection of the peroxide/superoxide functionality caused by positive holes on the surface. It is demonstrated with obsidian that the measurements provide data on O(-) mobility as a function of surface-charge carrier density and on O(-) generation as a function of temperature.

Freund, Friedemann↗
NASA NTRS2003

Dissociation and Recombination Effects on the Performance of Pulse Detonation Engines

This paper summarizes major theoretical results for pulse detonation engine performance taking into account real gas chemistry, as well as significant performance differences resulting from the presence of ram and compression heating. An unsteady CFD analysis, as well as a thermodynamic cycle analysis, was conducted in order to determine the actual and the ideal performance for an air-breathing pulse detonation engine (PDE) using either a hydrogen-air or ethylene-air mixture over a flight Mach number range from 0 to 4. The results clearly elucidate the competitive regime of PDE application relative to ramjets and gas turbines.

Povinelli, Louis A.↗
NASA NTRS1973

Recombination in radar meteors

Recombinations in the ionized columns generated by faint radar meteors are observed as: (1) A rapid loss of returned signal in the first few milliseconds after formation of the column; (2) an apparent absence of bright, low meteors; and (3) anomalies in apparent diffusion rates. Recombination at rates characteristic of dissociative recombination of ionized atmospheric molecules N2(+) and O2(+) is completely consistent with the observations. It appears either that the molecules are ionized in the initial formation of the ionized column or that there is rapid charge exchange. Recombination is a sufficient cause for the differences between diffusion measures and other atmospheric studies.

Southworth, R. B.↗
NASA NTRS1978

Shortcomings in our understanding of the lower ionosphere as revealed by an analysis of radiowave absorption measurements

The present knowledge of ion production and loss processes in the D- and lower E-regions is evaluated with reference to a series of equatorial ground-based radiowave absorption measurements. An equatorial noontime reference electron density profile, corresponding to a nonflaring sun at solar cycle maximum, is derived on the basis of multifrequency absorption and virtual height measurements and data from a rocket-borne investigation. It is found that the Meira (1971) nitric oxide profile does not agree with the Gnanalingan (1974) empirical expression relating absorption to solar flux. Meira's densities below 90 km must be reduced by a factor of about 5 in order to correspond. A wide disparity is observed between the effective recombination coefficient and the average dissociative recombination coefficient for the known ion composition in the lower ionosphere. A study of diurnal variations of radiowave absorption and virtual height shows a great disagreement between calculated and measured values.

Gnanalingam, S.↗
NASA NTRS2002

Measurements of [C I] 9850 A Emission from Comet Hale-Bopp

We present quantitative measurements of cometary [C I] 9850 A, emission obtained during observations of comet Hale-Bopp (C/1995 O1) in 1997 March and April. The observations were carried out using a high-resolution (lambda/Delta lambda approx. 40,000) Fabry-Perot/CCD spectrometer at the McMath-Pierce solar telescope on Kitt Peak. This forbidden line, the carbon analog of [O I] 6300 A, is emitted in the radiative decay of C(1D) atoms. In the absence of other sources and sinks, [C I] 9850 A emission may be used as a direct tracer of CO photodissociation in comets. However, in Hale-Bopp's large, dense coma, other processes, such as collisional excitation of ground-state C(3P), dissociative recombination of CO+, and collisional dissociation of CO and CO2 may produce significant amounts of C(1D). The long C(1D) radiative lifetime (approx. 4000 s) makes collisional de-excitation (quenching) the primary loss mechanism in the inner coma. Thus, a detailed, self-consistent global model of collisional and photochemical interactions is necessary to fully account for [C I] 9850 A emission in comet Hale-Bopp.

Oliversen, R. J.↗
DOE OSTI2025

Electron recombination of rotationally cold D 2 H + ions

Dissociative recombination (DR) of electrons with small molecular ions is a fundamental process for the physics and chemistry of the interstellar medium and planetary atmospheres. In previous DR studies, detailed analysis of the experimental rate coefficients has been hindered by the difficulty of preparing the ions in well-defined quantum states. For polyatomic ions in particular, truly state-selective measurements have been elusive, allowing only qualitative benchmarks of theory. Here, we present DR studies of the deuterated triatomic hydrogen ion D 2 H + , where the molecular ions were stored for up to 1000 seconds inside the Cryogenic Storage Ring (CSR) prior to the DR measurements. Our experiments with rotationally cold D 2 H + ions allow for detailed comparison to state-of-the-art theoretical calculations. We obtain very good agreement between experiment and theory even in the important collision energy range from 1 meV to 0.5 eV, where a multitude of Rydberg resonances reveal their imprint on the rate coefficient.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1976

Tropical F region winds from O I 1356-A and forbidden OI 6300-A emissions. I - Theory

The paper theoretically investigates the relationship of neutral winds and E x B plasma drifts to the time-dependent distribution of 1356-A and 6300-A airglow intensities in the region of the Appleton anomaly. Radiative recombination, ion-ion neutralization, and dissociative recombination are considered as main mechanisms in producing the atomic oxygen tropical nightglow. A quantitative relation is determined between the neutral wind velocities and the resultant asymmetry in the emissions about the dip equator. The height difference at northern and southern conjugate points is shown to be linearly related to the vector sum of the wind velocity components along the magnetic meridian at the latitude of the conjugate points. The height difference at conjugate points may be used to study the pattern of neutral wind velocities in the tropical ionosphere.

Bittencourt, J. A.↗
NASA NTRS1991

Validation of chemistry models employed in a particle simulation method

The chemistry models employed in a statistical particle simulation method, as implemented in the Intel iPSC/860 multiprocessor computer, are validated and applied. Chemical relaxation of five-species air in these reservoirs involves 34 simultaneous dissociation, recombination, and atomic-exchange reactions. The reaction rates employed in the analytic solutions are obtained from Arrhenius experimental correlations as functions of temperature for adiabatic gas reservoirs in thermal equilibrium. Favorable agreement with the analytic solutions validates the simulation when applied to relaxation of O2 toward equilibrium in reservoirs dominated by dissociation and recombination, respectively, and when applied to relaxation of air in the temperature range 5000 to 30,000 K. A flow of O2 over a circular cylinder at high Mach number is simulated to demonstrate application of the method to multidimensional reactive flows.

Haas, Brian L.↗
DOE OSTI2025

Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H 2

This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation (EDFT) treatment, which is needed to map fixed-nuclei electron-molecule scattering matrices into an energy-dependent laboratory-frame scattering matrix with vibrational channel indices. The EDFT mapping can now be carried out even when the target molecule possesses multiple low-energy potential curves, significantly transcending previous applications. Second, it implements a method to extract the rest of the full laboratory-frame scattering matrix, i.e., the columns and rows describing input and/or output dissociation channels. The treatment is benchmarked in this article against the essentially exact solution of a refined two-dimensional model of the singlet gerade Σ symmetry of H 2 . Our tests demonstrate that the theory accurately maps fixed-nuclei scattering information, of the type provided by existing electron-molecule computer codes, into a laboratory-frame scattering matrix that includes both ionization and dissociation. Furthermore, this treatment can provide a general framework applicable to a broad class of electron collision processes involving diatomic target ions, suitable for an accurate description of challenging processes such as dissociative recombination.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1990

An ionic mechanism of carbon formation in flames

The formation of incipient carbon in flames can be described by a series of elementary reactions in which the precursor of soot is the ion C3H3+, and the major building block is acetylene, polyacetylenes, or other hydrocarbon fragments which are present in large concentrations. The precursor ion is produced by nonequilibrium chemi-ionization reactions, e.g., CH asterisk plus C2H2 yields C3H3+ plus e or CH asterisk plus O yields CHO+ plus e. The CHO+ rapidly becomes C3H3+ through a series of ion-molecule reactions. The chemi-ion then adds acetylene in a series of very rapid ion-molecule reactions producing larger and larger ions. Ions isomerize very rapidly to produce aromatic structures overcoming one of the major problems with neutral species mechanisms: how to form the first carbon ring. As the ions grow, their recombination rate coefficients with electrons increase so that the larger ions are removed by dissociative recombination. These neutral species now continue to grow by the addition of more acetylene producing even larger neutral species. With increasing size, the rate coefficient of electron attachment also increases causing the reaction to become important, depending upon the temperature. Appreciable concentrations of negative ions shift the ion removal process to dissociative ion-ion recombination, which is orders of magnitude slower than ion-electron recombination. As the neutral species continue to grow by the addition of acetylene, they gradually take on the aspect of particles, i.e., the bulk properties of the substance CxHy dominate over the chemical properties. This change is gradual and there is no distinct size at which a large molecule becomes a particle. Evidence will be presented supporting the above mechanism. All of the ions proposed in the mechanism have been observed by mass spectrometric analysis, their concentrations measured, and their rates of reaction in the flame environment determined to be adequate to account for the observed rate of formation of carbon.

Calcote, H. F.↗
DOE OSTI2026

Connecting collisional and photofragmentation resonances in the ungerade symmetry states of H 2

A recently developed energy-dependent frame transformation theory that incorporates both ionisation and dissociation channels of the H 2 molecule, is extended to treat the ungerade states that occur both in dissociative recombination and as the final state in ground state photoabsorption. The theoretical treatment includes the rotational degrees of freedom and is benchmarked against a two-dimensional model that can be solved with high accuracy and also compared with photoabsorption experiments. Analysis of the resulting spectra demonstrates how the same resonances appear in very different observables, often with quite different line shapes.

74 ATOMIC AND MOLECULAR PHYSICS↗