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Electron exchange and nuclear symmetry for 2s and 2p collisional excitations of hydrogen by H atom based on symmetrized atomic orbitals set
The well known relationship between gauge invariance and current conservation is exhibited within the usual quantum mechanical formalism. It is then shown that the use of gauge-invariant atomic orbitals (GIAO) does not necessarily lead to the expected current conservation. The reason is found to lie in the constrained nature of the gauge invariance which is provided by the use of GIAO's. It is concluded that this invariance is, of itself, no argument in favor of their use.
The well-known relationship between gauge invariance and current conservation is exhibited within the usual quantum mechanical formalism. It is then shown that the use of Gauge Invariant Atomic Orbitals does not necessarily lead to the expected current conservation. The reason is found to lie in the constrained nature of the gauge invariance which is provided by the use of GIAO's. It is concluded that this invariance is, of itself, no argument in favor of their use.
Properties of H2 are studied on the basis of an analytic anisotropic potential deduced from atomic orbital and perturbation calculations. The low-pressure solid results are based on a spherical average of the anisotropic potential. The ground state energy and the pressure-volume relation are calculated. The metal-insulator phase transition pressure is predicted. Second virial coefficients are calculated for H2 and D2, as is the difference in second virial coefficients between ortho and para H2 and D2.
Some potential energy curves for CF2O were calculated using projected-unrestricted Hartree-Fock (PUHF) theory. The calculations employed a contracted (4s 3p) Gaussian-type atomic orbital basis set. Bound states were found for the X-tilde 1A1 and 1,3A2 states while the 1,3B1 and 1,3B2 states were repulsive in the valence representation. The merits of the PUHF treatment for excited states are discussed. The results are discussed in terms of available experimental information and previous calculations with particular emphasis on the question of the photolysis channels open in the solar spectral region.
The eikonal approach developed previously for calculating electron-capture cross sections for bare projectiles colliding with hydrogenic targets is extended here to allow for multielectron targets. Both the impact and wave pictures are employed and their equivalence is discussed. As a first approximation, each atomic orbital is specified by the three hydrogenic quantum numbers, an effective nuclear charge Z sub t, and an energy eigenvalue in the impact picture, or ionization potential in the wave picture. The Z sub t prime appearing in the eikonal phase factor is left undetermined because of incomplete information on the many-body target. However, analytic expressions are derived for the theoretical cross sections, and numerical values are calculated for simple choices of Z sub t prime. Those results are compared with existing experimental data for C, Ne, Ar, N2, O2, and He targets.
A cusp theorem is proved that relates the zero-separation value and slope of two-particle position correlation functions in quantum many-body systems with Coulombic interactions. The theorem is independent of the particle type and symmetry of the wave function. Its proof uses only the integral form of the Schroedinger equation and the continuity and exponential decay of the wave function. It is used to derive a sum rule for the electron-gas structure factor and an exact statement about the screening of point charges. Applications to atomic-orbital-based calculations for H2 and metallic H are described.
The configuration-interaction method is used to determine the electronic wave functions of the two lowest 2-sigma-minus states of OH using four different atomic orbital basis sets. Potential energy curves, transition moments, oscillator strengths, and photodissociation cross sections are obtained. Electronic transition dipole moments connecting the excited 1 2-sigma-minus and 2(D)2-sigma-minus states with each other and with the ground chi-2-pi state are presented as functions of internuclear distance. The theoretical absorption oscillator strengths for the D-2-sigma-minus(v prime = 0) from chi-2-pi(v double prime = 0) transition are in good agreement with the empirical value derived from astronomical measurement. The photodissociation cross sections for absorption from the v prime = 0, 1, and 2 levels of the ground state into the continuum of the 1 2-sigma-minus state are calculated, and the interstellar and cometary photodissociation rates are derived.
Qualitative and quantitative data on Space Telescope materials which were exposed to low Earth orbital atomic oxygen in a controlled experiment during the 41-G (STS-17) mission were obtained utilizing the experimental techniques of Rutherford backscattering (RBS), particle induced X-ray emission (PIXE), and ellipsometry (ELL). The techniques employed were chosen with a view towards appropriateness for the sample in question, after consultation with NASA scientific personnel who provided the material specimens. A group of eight samples and their controls selected by NASA scientists were measured before and after flight. Information reported herein include specimen surface characterization by ellipsometry techniques, a determination of the thickness of the evaporated metal specimens by RBS, and a determination of trace impurity species present on and within the surface by PIXE.
The Liquid Droplet Radiator is one of several radiator systems currently under investigation by NASA Lewis Research Center. It involves the direct exposure of the radiator working fluid to the space environment. An area of concern is the potential harmful effects of the low-Earth-orbit atomic oxygen environment on the radiator working fluid. To address this issue, seven candidate fluids were exposed to an oxygen plasma environment in a laboratory plasma asher. The fluids studied included Dow Corning 705 Diffusion Pump Fluid, polymethylphenylsiloxane and polydimethlsiloxane, both of which are experimental fluids made by Dow Corning, Fomblin Z25, made by Montedison, and three fluids from the Krytox family of fluids, Krytox 143AB, 1502, and 16256, which are made by DuPont. The fluids were characterized by noting changes in visual appearance, physical state, mass, and infrared spectra. Of the fluids tested, the Fomblin and the three Krytoxes were the least affected by the oxygen plasma. The only effect noted was a change in mass, which was most likely due to an oxygen-catalyzed deploymerization of the fluid molecule.
By using the Fourier-transform technique, the explicit expressions for the one-electron - two-center overlap integrals of Slater-type atomic orbitals up to 3d are derived. The final expressions are analytic, simple, and independent of local coordinates. Furthermore, they do not contain the nonclosed-form of exponential integrals which were presented in expressions given in earlier work. It is shown that the two-electron - two-center Coulomb integrals, as well as the hybrid integrals, can simply be expressed in terms of these integrals. The numerical instability arising from the situation in which the exponents of the two orbitals are almost equal is discussed, and a solution for this problem based on a Taylor-series expansion of the integral is suggested.
The Liquid Droplet Radiator is one of several radiator systems currently under investigation by NASA Lewis Research Center. It involves the direct exposure of the radiator working fluid to the space environment. An area of concern is the potential harmful effects of the low-Earth-orbit atomic oxygen environment on the radiator working fluid. To address this issue, seven candidate fluids were exposed to an oxygen plasma environment in a laboratory plasma asher. The fluids studied included Dow Corning 705 Diffusion Pump Fluid, polymethylphenylsiloxane and polydimethylsiloxane, both of which are experimental fluids made by Dow Corning, Fomblin Z25, made by Montedison, and three fluids from the Krytox family of fluids, Krytox 143AB, 1502, and 16256, which are made by DuPont. The fluids were characterized by noting changes in visual appearance, physical state, mass, and infrared spectra. Of the fluids tested, the Fomblin and the three Krytoxes were the least affected by the oxygen plasma. The only effect noted was a change in mass, which was most likely due to an oxygen-catalyzed depolymerization of the fluid molecule.
A simple formula for the transition probability for electron exchange between unlike ions and atoms is established within the adiabatic approximation by employing the Linear Combination of Atomic Orbitals (LCAO) method. The formula also involves an adiabatic parameter, introduced by Massey, and thus the difficulties arising from the internal energy defect and the adiabatic approximation are avoided. Specific reactions Li(+++) + H to Li(++) + H(+) and Be(4+) + H to Be(3+) + H(+) are considered as examples. The calculated capture cross section results of the present work are compared with the experimental data and with the calculation of other authors over the velocity range of 10(7) cm/sec to 10(8) cm/sec.
An account is given of the methods, results, and interpretive conclusions obtained by a series of comprehensive performance verification/qualification tests conducted on candidate coatings for the Hubble Space Telescope's (HST) solar array. These coatings are intended to minimize the effects of orbital atomic oxygen impingement on exposed materials. Attention was given to atomic oxygen exposure, UV exposure, thermal cycling, and electron and proton exposure. The V-10 and CVI-1140-1 candidate coatings were demonstrated to be adequately resistant to a five-year HST mission's environmental exposure.
During the photovoltaic array environmental protection program, a coating material, application technique, and design approach intended to protect flexible solar array blankets during a nominal fifteen-year operating lifetime were developed. Numerous thin-film coatings for protecting the Kapton polyimide material used in the construction of the Space Station Freedom flexible solar array blanket were evaluated. The critical solar array design features and protection measures are discussed with special emphasis on the effects of solar array fabrication and flexible printed circuit manufacturing processes on coating durability. The results of the mechanical and environmental test evaluation, including oxygen plasma, neutral oxygen beam, and UV/charged-particle combined exposure, are discussed. These results led to the selection of a silicon dioxide thin-film coating to protect the solar array blanket from the low-earth-orbit atomic oxygen environment.
The problem addressed is force on an impurity due to electric current. In order to determine the size and direction of the force, as well as its dependence on the voltage, LCAO (Linear Combination of Atomic Orbitals) and the Green's Function approach were implemented. The resultant induced mean force was directed outwards in addition to a smaller component in the electron flow direction. At low bias, force is larger for larger radius, and crosses over the opposite trend when increasing the bias. The crossover current is approximately inversely proportional to the radius.
For several years, scientists at NASA Ames have been studying the properties of carbon nanotubes using various experimental and computational methods. In this talk, I will compare different strategies for using quantum chemistry calculations to describe the electronic structure, deformation and chemical functionalization of single wall carbon nanotubes (SWNT) and the physisorption of small molecules on nanotube surfaces. The SWNT can be treated as an infinite (periodic) or finite length carbon cylinder or as a polycyclic aromatic hydrocarbon (PAH) molecule with an imposed curvature maintained by external constraints (as if it were cut out of the SWNT surface). Calculations are carried out using DFT and MP2 methods and a variety of atomic orbital basis sets from minimal (STO-3G) to valence triple zeta. The optimal approach is based on the particular SWNT property of interest. Examples to be discussed include: nanotube fluorination and other functionalization reactions; coating of nanotubes by water vapor and low-molecular weight organic molecules; and the nature of the interface between SWNT and liquids such as water and amines. In many cases, the quantum chemistry calculations are used to parameterize or validate force fields for molecular dynamics simulations. The results of these calculations have helped explain experimental data and contributed to the design of novel materials and sensors based on carbon nanotubes. Some of this research is described in the following papers:
On many shuttle missions, silicone contamination from unknown sources from within or external to the shuttle payload bay has been a chronic problem plaguing experiment payloads. There is currently a wide range of silicone usage on the shuttle. Silicones are used to coat the shuttle tiles to enhance their ability to shed rain, and over 100 kg of RTV 560 silicone is used to seal white tiles to the shuttle surfaces. Silicones are also used in electronic components, potting compounds, and thermal control blankets. Efforts to date to identify and eliminate the sources of silicone contamination have not been highly successful and have created much controversy. To identify the sources of silicone contamination on the space shuttle, the NASA Lewis Research Center developed a contamination camera. This specially designed pinhole camera utilizes low-Earth-orbit atomic oxygen to develop a picture that identifies sources of silicone contamination on shuttle-launched payloads. The volatile silicone species travel through the aperture of the pinhole camera, and since volatile silicone species lose their hydrocarbon functionalities under atomic oxygen attack, the silicone adheres to the substrate as SiO_x. This glassy deposit should be spatially arranged in the image of the sources of silicone contamination. To view the contamination image, one can use ultrasensitive thickness measurement techniques, such as scanning variable-angle ellipsometry, to map the surface topography of the camera's substrate. The demonstration of a functional contamination camera would resolve the controversial debate concerning the amount and location of contamination sources, would allow corrective actions to be taken, and would demonstrate a useful tool for contamination documentation on future shuttle payloads, with near negligible effect on cost and weight.