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Simple group theoretical principles are applied to the consideration of electron scattering off atoms and diatomic and polyatomic molecules. This approach is also used to estimate relative strengths of electron-impact-induced transitions of diatomic and polyatomic molecules.
In order to set a new upper limit on the amount of diatomic oxygen in the atmosphere of Mars, we have reduced a number of high-dispersion spectra of the 7620 A band of oxygen obtained during the 1969 apparition of Mars. Our new upper limit is 15 atm cm(stp) for the Martian abundance in a single vertical path. This result confirms and lowers the 1963 upper limit of 70 cm atm(stp) by Kaplan, Muench, and Spinrad (1964). The features reported by Hunten and Belton (1966) do not appear on our spectra. Further, we have measured the pressure shift of the A band in the laboratory, and found that the shift required by their tentative identification of diatomic oxygen in the Martian atmosphere does not exist. We conclude that their tentative identification was spurious, and their upper limit dubious.
The sharp leading edge problem has been studied for both monatomic and diatomic gases using the Boltzmann equation with the Bhatnagar-Gross-Krook type models as the governing equation and the discrete ordinate method with a closed-boundary value approach as a tool. Plate length relative to the freestream mean free path is taken to be 52. The gas-surface interaction law is assumed to be diffuse reflection. The local distribution functions of molecular velocities and internal energies (for the diatomic gas) for the entire flowfield have been calculated for a freestream Mach number of 6.1. Comparisons are made between the calculated results and experimental data.
A survey is presented of free radicals and electronically excited metastable species as high energy propellants for rocket engines. Nascent or atomic forms of diatomic gases are considered free radicals as well as the highly reactive diatomic triatomic molecules that posess unpaired electrons. Manufacturing and storage problems are described, and a review of current experimental work related to the manufacture of atomic hydrogen propellants is presented.
The equilibrium energy, enthalpy, entropy, specific heat at constant volume and constant pressure, and the equation of state of the gas are all derived for chemically reacting gas mixtures in terms of the compressibility, the mol fractions, the thermodynamic properties of the pure gas components, and the change in zero point energy due to reaction. Results are illustrated for a simple diatomic dissociation reaction and nitrogen is used as an example. Next, a gas mixture resulting from combined diatomic dissociation and atomic ionization reactions is treated and, again, nitrogen is used as an example. A short discussion is given of the additional complexities involved when precise solutions for high-temperature air are desired, including effects caused by NO produced in shuffle reactions and by other trace species formed from CO2, H2O and Ar found in normal air.
The magnitudes of real-gas effects on flat-plate turbulent boundary layer simulations in a cryogenic nitrogen wind tunnel are investigated in order to determine the validity of the method used by Inger (1979) to estimate real-gas effects. Boundary layer solutions for real gases, ideal gases with a specific heat ratio of 1.6 and ideal diatomic gases (specific heat ratio 1.4) were obtained for the worst case conditions of maximum stagnation pressure (9 atm), minimum stagnation temperature (120 K) and Mach number of 1.2. Calculated boundary layer parameters such as friction coefficient and displacement thickness are shown to agree closely for the real gas and the ideal diatomic gas (specific heat ratio 1.4), while the ideal gas solution used by Inger is shown to differ from the real-gas values considerably. Results indicate that real-gas effects on a flat-plate turbulent boundary layer simulation in a cryogenic nitrogen tunnel are insignificant, and suggest the unlikelihood of the large real-gas effects reported by Inger for turbulent boundary layer shock interactions.
A variational wavefunction is used to express the (spin restricted) Hartree-Fock energy as reciprocal lattice sums for static lattice FCC monatomic hydrogen and diatomic Pa3 molecular hydrogen. In the monatomic phase the hydrogenic orbital range closely parallels the inverse Thomas-Fermi wavevector; the corresponding energy E has a minimum of -0.929 Ryd/electron at r sub s = 1.67. For the diatomic phase E(r sub s) is similar, but the constituent energies, screening, and bond length reflect a qualitative change in the nature of the solid at r sub s = 2.8. This change is interpreted in terms of a transition from protons as structural units (at high density) to weakly interacting models (at low density). Insensitivity of the total energy to a rapid fall in the bond length suggests association with the rotational transition where the rapid molecular orientations characteristic of high pressures disappear and the molecules rotate freely at low pressure.
The real gas behavior of nitrogen, the gas normally used in transonic cryogenic tunnels, is reported for the following flow processes: isentropic expansion, normal shocks, boundary layers, and interactions between shock waves and boundary layers. The only difference in predicted pressure ratio between nitrogen and an ideal gas which may limit the minimum operating temperature of transonic cryogenic wind tunnels occur at total pressures approaching 9 atm and total temperatures 10 K below the corresponding saturation temperature. These pressure differences approach 1 percent for both isentropic expansions and normal shocks. Alternative cryogenic test gases were also analyzed. Differences between air and an ideal diatomic gas are similar in magnitude to those for nitrogen and should present no difficulty. However, differences for helium and hydrogen are over an order of magnitude greater than those for nitrogen or air. It is concluded that helium and cryogenic hydrogen would not approximate the compressible flow of an ideal diatomic gas.
Theoretical studies of selected diatomic and triatomic molecules containing copper and the simple metals Li, Na, K, Be, and Al are presented, with emphasis on elucidating the nature of the bonding in mixed transition metal-simple metal systems. Large Gaussian basis sets are used in the diatomic calculations, and are used to calibrate the triatomic calculations, in which somewhat smaller Gaussian basis sets are employed. Electron correlation is incorporated using both the single-reference singles plus doubles configuration interaction and coupled pair functional methods. It is found that alkali atoms form very polar sigma bonds with copper, and that the ionicity increases with the inclusion of higher excitations because they improve the electron affinity of copper, which in turn allows a larger negative charge on copper. Aluminum is found to form stronger bonds than beryllium, since it does not have to undergo sp hybridization. Some of the trimers bond by forming three-center three-electron bonds. These multicenter bonds are quite strong even when compared to the two-electron bonds in the dimers or to other bonding mechanisms in the trimers.
A microwave-afterglow mass-spectrometer apparatus employing microwave heating of the electrons has been used to determine the dependence on Te of the recombination coefficient of electrons with HCO(+) ions. By comparison of the observed electron-density decays to the computed behavior of a recombination- and ambipolar-diffusion-controlled afterglow, it is found that the Te dependence of the recombination coefficients follows a power law with an index of -0.69 + or - 0.07 over the range Te = 293-5500 K. The magnitude of the recombination coefficient is similar to that observed and calculated for simple diatomic ions, while the temperature dependence is somewhat stronger than the Te exp -0.5 dependence predicted by a simplified theory for diatomic ions.
A general and computationally efficient approach evaluating the central-force potentials for interaction of rotationally and vibrationally excited molecules and molecular ions is presented. Examples of numerical calculations are given for interactions of diatomic systems (H2, N2 and O2) in ground electronic states. The approach can be applied in a straightforward way to interactions of atoms and atomic ions with diatomic molecules in arbitrary rotational-vibrational states.
The performance of a broad-beam, three-grid, ion extraction system incorporating radio frequency (RF) mass discrimination was investigated experimentally. This testing demonstrated that the system, based on a modified single-stage Bennett mass spectrometer, can discriminate between ionic species having about a 2-to-1 mass ratio while producing a broad-beam of ions with low kinetic energy (less than 15 eV). Testing was conducted using either argon and krypton ions or atomic and diatomic oxygen ions. A simple one-dimensional model, which ignores magnetic field and space-charge effects, was developed to predict the species separation capabilities as well as the kinetic energies of the extracted ions. The experimental results correlated well with the model predictions. This RF mass discrimination system can be used in applications where both atomic and diatomic ions are produced, but a beam of only one of the species is desired. An example of such an application is a 5 eV atomic oxygen source. This source would produce a beam of atomic oxygen with 5 eV kinetic energy, which would be directed onto a material specimen, to simulate the interaction between the surface of a satellite and the rarefied atmosphere encountered in low-Earth orbit.
Basic formulations, analyses, and numerical procedures are presented to investigate radiative heat interactions in diatomic and polyatomic gases under local and nonlocal thermodynamic equilibrium conditions. Essential governing equations are presented for both gray and nongray gases. Information is provided on absorption models, relaxation times, and transfer equations. Radiative flux equations are developed which are applicable under local and nonlocal thermodynamic equilibrium conditions. The problem is solved for fully developed laminar incompressible flows between two parallel plates under the boundary condition of a uniform surface heat flux. For specific applications, three diatomic and three polyatomic gases are considered. The results are obtained numerically by employing the method of variation of parameters. The results are compared under local and nonlocal thermodynamic equilibrium conditions at different temperature and pressure conditions. Both gray and nongray studies are conducted extensively for all molecular gases considered. The particular gases selected for this investigation are CO, NO, OH, CO2, H2O, and CH4. The temperature and pressure range considered are 300-2000 K and 0.1-10 atmosphere, respectively. In general, results demonstrate that the gray gas approximation overestimates the effect of radiative interaction for all conditions. The conditions of NLTE, however, result in underestimation of radiative interactions. The method developed for this study can be extended to solve complex problems of radiative heat transfer involving nonequilibrium phenomena.
Closed form expressions for inelastic state-to-state and state-specific dissociative rate coefficients for utilization in vibrational master equation studies of shock heated CO, N2, and O2 highly dilute in Ar are considered. The master equation is linearized by neglecting diatom-diatom collisions and recombination. Master equation results indicate that the most significant contribution to dissociation comes from low and mid lying vibrational levels.
For manned missions to Mars to become a reality, an efficient and reliable means of obtaining oxygen from the carbon dioxide-rich atmosphere will be required. Otherwise, the high cost of transporting the oxygen needed to sustain the astronauts will severely restrict the expedition to the martian surface. Recently, the use of electrochemical devices has been explored as a means of obtaining oxygen from the carbon dioxide-rich atmosphere. In these devices, oxygen ions diffuse through solid oxide membranes, thus, separating oxygen from the other gases presented. This phenomenon has only recently been explored as a means of obtaining large quantities of oxygen from toxic atmospheres, although first observed by Walter nernst in 1899. Nernst observed that stabilized zirconia will conduct oxygen ions when an electrical potential is applied across metallic electrodes applied to the ceramic membrane. Diatomic oxygen molecules are dissociated at the positive electrode/electrolyte interface. The oxygen ions enter the ceramic body due to the ion density gradient which is produced by the electrical potential across the electrolytic membrane. Once the ions have diffused through the membrane, they reform diatomic oxygen molecules at the anode. The separation of oxygen from carbon dioxide is achieved by the combination of thermal and electrochemical processes. The thermal decomposition of carbon dioxide (at 1000 C) results in the production of carbon monoxide and oxygen by the reaction.
A set of one-dimensional compressible flow relations for a thermally perfect, calorically imperfect gas is derived for the specific heat c(sub p), expressed as a polynomial function of temperature, and developed into the thermally perfect gas (TPG) computer code. The code produces tables of compressible flow properties similar to those of NACA Rep. 1135. Unlike the tables of NACA Rep. 1135 which are valid only in the calorically perfect temperature regime, the TPG code results are also valid in the thermally perfect calorically imperfect temperature regime which considerably extends the range of temperature application. Accuracy of the TPG code in the calorically perfect temperature regime is verified by comparisons with the tables of NACA Rep. 1135. In the thermally perfect, calorically imperfect temperature regime, the TPG code is validated by comparisons with results obtained from the method of NACA Rep. 1135 for calculating the thermally perfect calorically imperfect compressible flow properties. The temperature limits for application of the TPG code are also examined. The advantage of the TPG code is its applicability to any type of gas (monatomic, diatomic, triatomic, or polyatomic) or any specified mixture thereof, whereas the method of NACA Rep. 1135 is restricted to only diatomic gases.
Laser-ablated Sc and Ti atoms have been reacted with NO during condensation in excess argon. Matrix infrared spectra show that the major products are the side bonded Sc[NO] species and the inserted NScO and NTiO molecules based on isotopic substitution (15NI6O and 15N18O) and DIFT calculations of isotopic frequencies, which provide a match for two modes in three isotopic modifications for each molecule. The NScO and NTiO molecules are nitride/oxides with M-O stretching modes only 46-88/cm below the diatomic metal oxides but M-N stretching modes 314-442/cm lower than the diatomic metal nitride molecules. The ScN, ScO, TiN, and TiO molecules are observed as decomposition products. Evidence is also presented for the nitrosyls ScNO and TiNO, the Sc[NO]+ cation, and the NTiO- anion.
Our two labs independently discovered upper Eocene microtektites and microkrystites at ODP Site 1090, a new South Atlantic locality near the Agulhus Ridge. This is a significant new data point for the strewn fields of these spherules, which were recently extended into the Atlantic sector of the Southern Ocean when they were reported at ODP Site 689 on the Maude Rise. The microtektites have been regarded as related to North American tektites and the microkrystites as belonging to the clinopyroxene-bearing (cpx) spherule strewn field. Initial reports indicate that Site 1090 contains a complete sequence of upper Eocene sediments composed of diatom and nannofossil oozes. The magneto- and bio-stratigraphy indicate that impact-age sediments should occur in core 30X of Hole 1090B. One of us (FTK) took 2 cc samples at 10 cm intervals over 600 cm of core for Ir analyses and the senior author (SL) took 3 cc samples at 20 cm intervals to search for spherules. Both studies proved successful and additional samples were obtained to confirm initial results and better define the Ir anomaly and spherule abundances. Peak Ir concentrations of 0.97 ng/g were found at 1090B-30X-5, 105-106cm and 0.78 ng/g at 115-116 cm. Anomalous Ir concentrations (greater than 0.1 ng/g) extend over about 100 cm of core. Preliminary results indicate that the excess Ir at this site is about 25 ng per sq cm. About 380 microtektites (>63 pm) and 2492 microkrystites (>63 pm) were recovered over a 1.8 m interval with a peak abundance of microtektites (106/gram) and microkrystites (562/gram) at 1090B-30X- 5, 114-115 cm. The largest microtektite is approximately 960 x 1140 micron in size. About 55 % are spherical, and the rest are disc, cylinder, dumbbell, teardrop, or fragments. Most of the microtektites are transparent colorless, but a few are transparent pale brown or green. Preliminary data indicate that the microtektites at Site 1090 have similar major oxide compositions to those at Site 689. About 50% of the cpx spherules are spherical, the rest are fragments. They range from yellowish translucent to dark opaque. Based on stratigraphic data, occurrence of a positive Ir anomaly, and similar appearance and major oxide compositions of the Site 1090 spherules to those at Site 689, we believe that the spherule layer(s) are the same at both sites. However, there are significant differences between these two sites. At Site 689 the peak abundance of the cpx spherules is slightly below that of the microtektites. We can distinguish no such separation at Site 1090, despite a somewhat higher sediment accumulation rates. Peak Ir concentrations are about four times higher at Site 1090, resulting in a similarly higher total flux of Ir for this site compared to Site 689 on the Maude Rise. This is generally consistent with the flux of cpx spherules (greater than 63 pm) which is estimated to be approximately -2100 per sq cm, about twice that of Site 689D (1040 sq cm) and with the cpx-spherule component being a principal carrier of the Ir signal. The number of microtektites per sq cm (greater than 63 micron) is nearly the same at both sites, approximately 300 in 1090B and 280 in 689B. A decrease in the greater than 63 micron size fraction (consisting primarily of diatoms and radiolaria) is coincident with the spherule layer at both sites suggesting that the impact(s) that produced the spherule layer(s) may have had an adverse affect on the marine plankton.