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A microscopic description of the pressure dependence of intramolecular vibrational modes in simple molecular crystals has been formulated using a classical perturbation theory. Quantitative agreement with experiment is demonstrated and it is shown that frequency changes at phase transitions are large enough to be observed optically.
The computed dipole derivatives for the N-N and C-O stretches are found to be quite similar, while the Ni-N derivative is much larger than for the corresponding Ni-C stretch; this is in agreement with experiment. A constrained space orbital variation (CSOV) analysis shows shows that the NiN2 bonding is more similar to that in NiCO than was concluded based upon the experimental dipole derivatives and binding energy shifts.
The emission cross section (cascade plus direct excitation) and predissociation cross section for the Lyman-Birge-Hopfield band systems is experimentally measured. The results are compared to electron energy loss measurements of the direct excitation cross section. An analytic approximation to the measured cross section is obtained which demonstrates the extreme simplicity of the collision strengths at energies above the cross-section peak. Cross sections are also obtained for the FUV atomic nitrogen multiplets. Available cross sections for N I emission at 119.99 nm are discussed in detail.
Theoretical potentials for the 7Sigma(u)+ state are reported using both extended Slater and Gaussian basis sets. Electron correlation is included using the interacting correlated fragments (ICF), the singles plus doubles configuration-interaction (SDCI), and the coupled-pair functional (CPF) approaches. The best potential, corrected for basis set superposition errors, has a well depth of about 21/cm and an r(e) of 7.52 bohr. The inclusion of the nitrogen 2s correlation significantly increases the well depth. These results are in reasonably good agreement with the empirical potential of Ferrante and Stwalley (1983), and support the contention that spin-polarized atomic nitrogen should behave like a classical solid such as Ne. It is shown that the modified Buckingham potential used by Ferrante and Stwalley is consistent with the present ab initio potentials if smaller values are used for the dispersion coefficients of the nitrogen atom.
The processes by which energetic electrons lose energy in a weakly ionized gas of molecular nitrogen are analyzed and calculations are carried out taking into account the discrete nature of the excitation processes. The excitation, ionization, dissociation and heating efficiencies are computed for energies up to 200 eV absorbed in a gas with fractional ionizations varying from 10(-6) to 10(-2). Individual vibrational excitations up to the seventh vibrational level are presented.
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The paper presents results of drift-tube mass-spectrometer studies of the reactivity of doubly charged molecular oxygen ions with several molecules and neon atoms. Thermal-energ rate coefficients for the reactions with the molecular reactants were found to be large, close to the limiting Langevin rates. Charge transfer with neon atoms was observed, but the measured rate coefficient was only a small fraction of the Langevin rate. It is concluded that the measured rate constants for the reactions considereed refer to vibrationally excited ions.
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.
The influence of the optical Stark effect on spectral line shapes in four-wave-mixing Raman spectroscopy (FWMRS) and stimulated Raman spectroscopy (SRS) is investigated experimentally and theoretically. Using an experimental setup capable of rapid alternation between the simultaneous measurement of coherent Stokes Raman spectroscopy and inverse Raman spectroscopy at low and high intensities, together with a sophisticated frequency reference scheme, it was possible to perform a rather direct comparison between Stark-broadened and non-Stark-broadened spectra of both classes of Raman spectroscopies. The results demonstrate that SRS spectra show more Stark shift and broadening than their FWMRS counterparts. A discrepancy with theoretical results is pointed out, and an attempt is made to explain it.
Dish-shaped counterflow diffusion flames centered by opposing laminar jets of H2 and clean and contaminant O2/N2 mixtures in an argon bath at 1 atm were used to study the effects of contaminants on critical airside strain. The jet velocities for both flame extinction and restoration are found for a wide range of contaminant and O2 concentrations in the air jet. The tests are also conducted for a variety of input H2 concentrations. The results are compared with those from several other studies.
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.
The sensitivity of selected auroral emissions to anticipated changes in the neutral atmosphere was investigated from the results of a series of sensitivity studies conducted using an auroral emission code developed by Richards and Torr (1990). In particular, the behavior of OI 1356 and two Lyman Birge Hopfield (LBH) bands and their ratios to each other with changing atmospheric composition was examined. It was found that, for anticipated average uncertainties in the neutral atmosphere (factor 2 at auroral altitudes), the resultant change in the modeled intensities is comparable to or less than the uncertainty in the neutral atmosphere. The variation in the I 1356/I 1838 ratio over the equivalent of a solar cycle is less than 50 percent, and the summer-to-winter changes are approximately a factor of 2.
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Additional calculations which characterize potential energy sources (PESs) for the excited 3A-double-prime state, for a bound 2(2A-prime) state, for HN2(+), and for the Rydberg states associated with HN2(+). It is anticipated that these excited state PESs will be important in interpreting and designing experiments to characterize the ground state HN2 species via neutralized ion beam techniques.
Electrochemical system includes fuel cells that convert high-energy-density chemical propellants to atmospheric gases. System provides cooling, water, and electrical energy. Applicable to terrestrial enclosed environments, laboratories, chemical processing plants, or portable medical facilities.
A fundamental study was performed using axisymmetric nozzle and tubular opposed jet burners to measure the effects of laminar plug flow and parabolic input velocity profiles on the extinction limits of H2-air counterflow diffusion flames. Extinction limits were quantified by 'flame strength', (average axial air jet velocity) at blowoff of the central flame. The effects of key air contaminants, on the extinction limits, are characterized and analyzed relative to utilization of combustion contaminated vitiated air in high enthalpy supersonic test facilities.
Molecular nitrogen plays a central role in the energetics of the earth's upper atmosphere and is the major constituent of the atmospheres of the planetary satellites Titan and Triton. This paper reports a new set of absorption oscillator strengths measured at higher resolution for seven bands in the 95.8-99.4 nm region. The results are compared with earlier, lower resolution absorption measurements, electron scattering measurements, and calculations based on a deperturbation analysis of the excited states.
While the integrated column intensities in the 0-0 band emission at 3914 A, as measured from the Atlas-1 mission, are found to be in good agreement with model values, Spacelab 1 intensities appear to have been significantly affected by vehicle-induced effects. The ion environment, in particular, appears to have been highly perturbed. The absence of the large pressurized double-Spacelab module, and the revised Space Shuttle Orbiter processing procedures, appeared to have yielded a much improved remote sensing environment.