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NaLi molecular and ionic electronic states, discussing valence formulation, Hartree-Fock calculations, wave functions, excited state potential, etc
Weak predissociation effects of hydroxyl compounds electron state on radiative lifetime via phase shift method
An analysis was made of N2 emission from 8.72 MJ/kg shock layer at 2.54, 1.91, and 1.27 cm positions and vibrational state distributions, temperatures, and relative electronic state populations was obtained from data sets. Other recorded arc jet N2 and air spectral data were reviewed and NO emission characteristics were studied. A review of operational procedures of the DSMC code was made. Information on other appropriate codes and modifications, including ionization, were made as well as a determination of the applicability of codes reviewed to task requirement. A review was also made of computational procedures used in CFD codes of Li and other codes on JSC computers. An analysis was made of problems associated with integration of specific chemical kinetics applicable to task into CFD codes.
Newly measured electron impact cross sections for excitation of the a 1 Delta g and b 1 Sigma g+ electronic states of O2 were employed to predict the absolute volume emission rates from these states under auroral conditions. A secondary electron electron flux typical of an IBC II nighttime aurora was used and the most important quenching processes were included in the calculations. The new excitation cross sections for the a 1 Delta g and b 1 Sigma g+ states are more than an order of magnitude larger than previous estimates, and lead to correspondingly greater intensities in the atmospheric and IR-atmospheric band systems. The calculated intensity ratios of the volume emission rates of 7621 A and 1.27 microns to that for 3914 A are smaller than obtained from aircraft observations and recent rocket experiments.
Scaling law derived from small angle scattering theory, interpreting data in spectroscopic manner to deduce potentials and interactions between electronic states
Newly measured electron impact cross sections for excitation of the a super 1 Delta sub g and b super 1 Sigma (plus) sub g electronic states of O2 have been employed to predict the absolute volume emission rates from these states under auroral conditions. A secondary electron flux typical of an IBC II nighttime aurora was used, and the most important quenching processes were included in the calculations. The new excitation cross sections for the a super 1 Delta sub g and b super 1 Sigma (plus) sub g states are more than an order of magnitude larger than previous estimates and lead to correspondingly greater intensities in the atmospheric and IR atmospheric band systems. The calculated intensity ratios of the volume emission rates of 7621 A and 1.27 micron to that for 3914 A are smaller than those obtained from aircraft observations and recent rocket experiments.
Electronic structure induced by adsorbates at the interface of Al/AlOx/Au tunnel junctions has been observed by elastic electron tunneling spectroscopy. Strong structures appearing in the tunneling spectra above approximately 1 eV after exposure to I, Hg, Bi, and organohalides, have been interpreted in terms of adsorbate-induced surface states. The spectroscopic capabilities of elastic electron tunneling spectroscopy may be useful in the area of chemical detection. In the broader sense, the observation of adsorbate-induced unoccupied electronic states below the vacuum energy, makes elastic electron tunneling spectroscopy a potentially useful technique for the study of surfaces.
The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.
Exchange excitation of hydrogen molecule by electron impact from ground to triplet electronic state
We have generated accurate global potential energy surfaces for CO+Ar and CO+O that correlate with atom-diatom pairs in their ground electronic states based on extensive ab initio electronic structure calculations and used these potentials in quasi-classical trajectory nuclear dynamics calculations to predict the thermal dissociation rate coefficients over 5000- 35000 K. Our results are not compatible with the 20-45 year old experimental results. For CO + Ar we obtain fairly good agreement with the experimental rate coefficients of Appleton et al. (1970) and Mick and Roth (1993), but our computed rate coefficients exhibit a stronger temperature dependence. For CO + O our dissociation rate coefficient is in close agreement with the value from the Park model, which is an empirical adjustment of older experimental results. However, we find the rate coefficient for CO + O is only 1.5 to 3.3 times larger than CO + Ar over the temperature range of the shock tube experiments (8000-15,000 K). The previously accepted value for this rate coefficient ratio is 15, independent of temperature. We also computed the rate coefficient for the CO + O ex- change reaction which forms C + O2. We find this reaction is much faster than previously believed and is the dominant process in the removal of CO at temperatures up to 16,000 K. As a result, the dissociation of CO is accomplished in two steps (react to form C+O2 and then O2 dissociates) that are endothermic by 6.1 and 5.1 eV, instead of one step that requires 11.2 eV to break the CO bond.
To help satisfy a need for high-density logic circuits insensitive to radiation, it has been proposed to realize inverse majority gates as microscopic vacuum electronic devices. In comparison with solid-state electronic devices ordinarily used in logic circuits, vacuum electronic devices are inherently much less adversely affected by radiation and extreme temperatures. The proposed development would involve state-of-the-art micromachining and recent advances in the fabrication of carbon-nanotube-based field emitters. A representative three-input inverse majority gate would be a monolithic, integrated structure that would include three gate electrodes, six bundles of carbon nanotubes (serving as electron emitters) at suitable positions between the gate electrodes, and an overhanging anode. The bundles of carbon nanotubes would be grown on degenerately doped silicon substrates that would be parts of the monolithic structure. The gate electrodes would be fabricated as parts of the monolithic structure by means of a double-silicon-on-insulator process developed at NASA's Jet Propulsion Laboratory. The tops of the bundles of carbon nanotubes would lie below the plane of the tops of the gate electrodes. The particular choice of shapes, dimensions, and relative positions of the electrodes and bundles of carbon nanotubes would provide for both field emission of electrons from the bundles of carbon nanotubes and control of the electron current to obtain the inverse majority function, which is described in the paper.
Gas-phase spectra for (O-16)3 and (O-18)3 are examined to consider the electronic states which cause the Chappuis bands. Specifications of the spectrometer and spectra calibrations are given. The results of both a conventional description of the vibrational structure and an examination of the autocorrelation functions are discussed. Transitions to two electronically excited states are the significant features of the isotope shifts. The transitions are characterized by adiabatic energies about 750/cm apart, and the higher energy approaches 16,400/cm. The vibrational structure of the higher state accompanies a relatively simple progression, and the lower state accompanies one isolated band. The autocorrelation analysis shows that for (O-16)3, major recurrences near 31 and 41 fs are found, and longer equivalent times are found for (O-18)3. At longer times, minor recurrences are also found. The results are considered significant for the understanding of the electronic and vibrational structures of the Chappuis bands. Suggestions for future work based on these results are discussed.
As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.
Radiation emitted from the exhaust flow of a multi-megawatt, quasi-steady magnetoplasmadynamic accelerator has been examined photoelectrically for argon mass flows from 6 to 32 g/sec and arc currents up to 25 kA. Vacuum ultraviolet radiation, indicative of resonance transitions, has been detected photoelectrically at various axial locations downstream of the arc chamber, consistent with a relaxation length calculated using a collisional-radiative recombination model. Photoelectric measurements of particular transitions in the neutral and first ionic state of argon show that populations of excited electronic states of AII are in excess of that which would be expected on the basis of Saha-Boltzmann equilibrium at the local electron temperature and number density. Optical depth measurements indicate that for a current of 4 kA and argon mass flow of 12 g/sec, a population inversion exists between the upper and lower states of the 0.4880 micron argon ion transition.
Summary reports of research in bioelectronics, electron streams and interactions, plasmas, quantum and optical electronics, radiation and propagation, and solid-state electronics
In order to define the origins of experimentally observed predissociations within the A2 sigma/+/ state of OH, overlaps have been computed of the bound level vibrational wavefunctions in the A2 sigma/+/ state with the vibrational continua of states of OH arising from the ground electronic state separated atoms. The dependence of the transition moment upon internuclear distance is derived and compared with previous results. Implications of this analysis in terms of the two body formation of OH are indicated.
Correlation of second-order rate constants for many reactions involving electron transfer between organic molecules, solvated electron reactions, iodine diffusion coefficients, and triplet state electron transfer reactions has been made with the heat of mixing parameter (HMP) for the aqueous binary solvent systems. The aqueous binary solvents studied are those containing methanol or ethanol (type I solvent); 1-propanol or tert-butyl alcohol (type II solvent); or sucrose or glycerol (type III solvent). A plot of the HMP vs. the diffusion parameter for each reaction yields superimposable curves for these reactions in a particular solvent mixture over the entire solvent mixture range, irrespective of the value of the reaction's rate constant or diffusion coefficient in water.
The present investigation is concerned with the calculation of the fluorescence efficiency of OH over a wide range of heliocentric radial velocities. Three vibrational states in each of the two lowest electronic states are included in these calculations, producing a total of nine vibrational bands in the ultraviolet. The attempt is made to reproduce observed, ultraviolet, cometary spectra of OH by utilizing the Swings fluorescence mechanism. The inclusion of four rotational states within each of the three vibrational states and a detailed solar atlas make it possible to match observations very well, although there remain some discrepancies. This ability to reproduce observations provides confidence that the more general results obtained for the fluorescence efficiency as a function of heliocentric radial velocity can be used in interpreting both previous and future observations of OH in comets.