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NASA NTRS1992

Theoretical investigation of gas-surface interactions

The investigation into the appearance of intruder states from the negative continuum when some of the two-electron integrals were omitted was completed. The work shows that, provided all integrals involving core contracted functions in an atomic general contraction are included, or that the core functions are radially localized, meaningful results are obtained and intruder states do not appear. In the area of program development, the Dirac-Hartree-Fock (DHF) program for closed-shell polyatomic molecules was extended to permit Kramers-restricted open-shell DHF calculations with one electron in an open shell or one hole in a closed shell, or state-averaged DHF calculations over several particle or hole doublet states. One application of the open-shell code was to the KO molecule. Another major area of program development is the transformation of integrals from the scalar basis in which they are generated to the 2-spinor basis employed in parts of the DHF program, and hence to supermatrix form. Particularly concerning the omission of small component integrals, and with increase in availability of disk space, it is now possible to consider transforming the integrals. The use of ordered integrals, either in the scalar basis or in the 2-spinor basis, would considerably speed up the construction of the Fock matrix, and even more so if supermatrices were constructed. A considerable amount of effort was spent on analyzing the integral ordering and tranformation for the DHF program. The work of assessing the reliability of the relativistic effective core potentials (RECPs) was continued with calculation of the group IV monoxides. The perturbation of the metal atom provided by oxygen is expected to be larger than that provided by hydrogen and thus provide a better test of the qualification of the RECPs. Calculations on some platinum hydrides were carried out at nonrelativistic (NR), perturbation theory (PT) and DHF levels. Reprints of four papers describing this work are included.

Dyall, Kenneth G.↗

NASA NTRS1992

Error analysis of finite element results on plates with nonuniform grids

Discrete Dirac delta functions in two dimensions and the governing plate differential equations are used to produce continuous approximations from discrete finite-element data on nonuniform grids. The resulting continuous approximation when compared to the discrete data provides an error analysis. Moreover, the continuous approximation can be differentiated to compute continuous stresses needed for component failure prediction. Stresses can then be calculated accurately at boundaries and at interfaces where finite-element analysis alone may not provide reliable results. The continuous solution along with the differential equations also provides a residual error which is used in the error analysis. This is a unique feature of this approach. Two application examples of the procedure are provided. One example involves the linear response of a clamped square plate under uniform transverse load. Results from finite-element analysis and the continuous solution from the present analysis are compared to a closed-form elasticity solution. The continuous solution is used in a Zienkiewicz-Zhu error estimator to assess the performance of the present analysis. The continuous solution is observed to dramatically correct the finite-element results. In a second example, results for the nonlinear response of a stiffened panel are compared to the finite-element solution.

Sistla, Rajaram↗

NASA NTRS1992

Wave diffraction in weak cosmic-ray-modified shocks

Weakly multidirectional, long-wavelength cosmic-ray-modified shocks are studied via multiple scale perturbation techniques. The effects of diffraction are discussed in terms of Green's function solutions of the linearized 1 + 3D Burgers and 1 + 3D KdVB equations, and also in terms of solutions with singular Dirac delta initial distributions. The solutions show a monotonic decrease of the wave-front curvature with increasing time owing to the effects of wave diffraction. The shape of the wave surface is discussed in terms of solutions S to the wave eikonal equation corresponding to singular initial conditions. For the fast magnetosonic wave propagating in the positive x-direction, the wave phase surface S = 0 has elliptic cross sections with the planes x = constant and has a convex paraboloidal shape. Plane-wave solutions of the 1 + 3D KdVB equation are discussed.

Webb, G. M.↗

NASA NTRS1991

The 2S(+) - 2P separation in KO

The 2S(+) - 2P separation in KO is investigated using large basis sets and high levels of correlation treatment. Relativistic effects are included at the Dirac-Fock level and reduce the separation only slightly. The basis set superposition error is considered in detail. On the basis of these calculations, our best estimate places the 2p sub 3/2 state about 200 cm(exp -1) above the ground 2 sigma(+) state in agreement with our previous estimate.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1992

Homogeneous quantum electrodynamic turbulence

The electromagnetic field equations and Dirac equations for oppositely charged wave functions are numerically time-integrated using a spatial Fourier method. The numerical approach used, a spectral transform technique, is based on a continuum representation of physical space. The coupled classical field equations contain a dimensionless parameter which sets the strength of the nonlinear interaction (as the parameter increases, interaction volume decreases). For a parameter value of unity, highly nonlinear behavior in the time-evolution of an individual wave function, analogous to ideal fluid turbulence, is observed. In the truncated Fourier representation which is numerically implemented here, the quantum turbulence is homogeneous but anisotropic and manifests itself in the nonlinear evolution of equilibrium modal spatial spectra for the probability density of each particle and also for the electromagnetic energy density. The results show that nonlinearly interacting fermionic wave functions quickly approach a multi-mode, dynamic equilibrium state, and that this state can be determined by numerical means.

Shebalin, John V.↗

NASA NTRS1993

On harmonic oscillators and their Kemmer relativistic forms

It is shown that Dirac (Kemmer) equations are intimately connected with (para)supercharges coming from (para)supersymmetric quantum mechanics, a nonrelativistic theory. The dimensions of the irreducible representations of Clifford (Kemmer) algebras play a fundamental role in such an analysis. These considerations are illustrated through oscillator like interactions, leading to (para)relativistic oscillators.

Debergh, Nathalie↗

NASA NTRS1993

Second quantization in bit-string physics

Using a new fundamental theory based on bit-strings, a finite and discrete version of the solutions of the free one particle Dirac equation as segmented trajectories with steps of length h/mc along the forward and backward light cones executed at velocity +/- c are derived. Interpreting the statistical fluctuations which cause the bends in these segmented trajectories as emission and absorption of radiation, these solutions are analogous to a fermion propagator in a second quantized theory. This allows us to interpret the mass parameter in the step length as the physical mass of the free particle. The radiation in interaction with it has the usual harmonic oscillator structure of a second quantized theory. How these free particle masses can be generated gravitationally using the combinatorial hierarchy sequence (3,10,137,2(sup 127) + 136), and some of the predictive consequences are sketched.

Noyes, H. Pierre↗

NASA NTRS1993

Relativistic effects on the bonding and properties of the hydrides of platinum

The ground state of PtH2 and several low-lying states of PtH(+) and PtH have been studied at the all-electron self-consistent-field level of theory to examine the importance of relativistic effects. The results of calculations based on Dirac-Hartree-Fock theory, nonrelativistic theory, and the spin-free no-pair relativistic approximation of Hess are compared to separate the effects of the spin-free terms and the spin-orbit terms of the Hamiltonian on the relativistic corrections to the molecular properties. Comparison is also made between first-order perturbation theory including the one-electron spin-free terms and the method of Hess to determine the size of effects beyond first order. It is found that the spin-orbit interaction significantly affects the properties and energetics of these molecules because of the participation of the Pt 5d orbitals in the bonding, and that effects beyond first order in perturbation theory are large. Any treatment of Pt compounds will have to include both the spin-free and spin-orbit interactions for an accurate description.

Dyall, Kenneth G.↗

NASA NTRS1992

The 2Sigma(+)-2Pi separation in KO

The 2Sigma(+)-2Pi separation in KO is investigated using large basis sets and high levels of correlation treatment. Relativistic effects are included at the Dirac-Fock level and reduce the separation only slightly. The basis set superposition error is considered in detail. On the basis of these calculations, our best estimate places the 2Pi3/2 state about 200/cm above the ground 2Sigma(+) state, in agreement with our previous estimate.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1956

A method for calculation of free-space sound pressures near a propeller in flight including considerations of the chordwise blade loading

This report presents tabulated values of certain definite integral that are involved in the calculation of near-field propeller noise when the chordwise forces are assumed to be either uniform or of a Dirac delta type. The tabulations are over a wide range of operating conditions and are useful for estimating propeller noise when either the concept of an effective radius or radial distributions of forces are considered. Use of the tabulations is illustrated by several examples of calculated results for some specific propellers.

NOISE↗

NASA NTRS1993

Relativistic proton-nucleus scattering and one-boson-exchange models

Relativistic p-(Ca-40) elastic scattering observables are calculated using four sets of relativistic NN amplitudes obtained from different one-boson-exchange (OBE) models. The first two sets are based upon a relativistic equation in which one particle is on mass shell and the other two sets are obtained from a quasipotential reduction of the Bethe-Salpeter equation. Results at 200, 300, and 500 MeV are presented for these amplitudes. Differences between the predictions of these models provide a study of the uncertainty in constructing Dirac optical potentials from OBE-based NN amplitudes.

Maung, Khin Maung↗

NASA NTRS1993

Modifications to the three-component classification algorithm for SAR data

Previously, a scattering model was used to classify SAR data as due to three mechanisms: surface or odd-bounce scattering; double-bounce scattering; and volume scattering. A Bragg rough-surface model was used for odd-bounce scattering, and two reflecting surfaces, as in a dihedral corner reflector, represented the double-bounce scattering mechanism. A random collection of infinitely thin cylinders was used to model the volume scattering contribution. It was assumed that the cylinders are uniformly oriented in all directions. In this work, modifications are made to the above model, which include specifying a preferred orientation for the cylinders representing branches and using thin cylinders of finite thickness as opposed to infinitely thin ones. In the first case, the preferred orientation is represented by a probability density function in the form of a dirac delta function. For the second case, small argument asymptotic expansions of Bessel functions are used to express the volume scattering contributions in terms of quantities containing the average radius of the cylinders. Since in each case the number of unknowns exceeds that of equations, simplifying assumptions are made. The solutions are applied to multifrequency polarimetric SAR data to obtain the new unknowns in addition to the relative contributions of each scattering mechanism. Several results are presented. It is found that the calculated percentage of each mechanism does not change significantly compared to the original model; however, additional information is gained about the scatterers.

Moghaddam, M.↗

NASA NTRS1994

On the physics of waves in the solar atmosphere: Wave heating and wind acceleration

This paper presents work performed on the generation and physics of acoustic waves in the solar atmosphere. The investigators have incorporated spatial and temporal turbulent energy spectra in a newly corrected version of the Lighthill-Stein theory of acoustic wave generation in order to calculate the acoustic wave energy fluxes generated in the solar convective zone. The investigators have also revised and improved the treatment of the generation of magnetic flux tube waves, which can carry energy along the tubes far away from the region of their origin, and have calculated the tube wave energy fluxes for the sun. They also examine the transfer of the wave energy originated in the solar convective zone to the outer atmospheric layers through computation of wave propagation and dissipation in highly nonhomogeneous solar atmosphere. These waves may efficiently heat the solar atmosphere and the heating will be especially significant in the chromospheric network. It is also shown that the role played by Alfven waves in solar wind acceleration and coronal hole heating is dominant. The second part of the project concerned investigation of wave propagation in highly inhomogeneous stellar atmospheres using an approach based on an analytic tool developed by Musielak, Fontenla, and Moore. In addition, a new technique based on Dirac equations has been developed to investigate coupling between different MHD waves propagating in stratified stellar atmospheres.

Musielak, Z. E.↗

NASA NTRS1994

Theoretical investigation of gas-surface interactions

The goal of this project was to develop computational tools for the calculation of the electronic structure of molecules containing heavy atoms, and to use these tools in the study of catalytic processes, with the overall objective of gaining an understanding of the catalytic process which could be used to design more efficient catalysts. The main catalytic system of interest was the combustion of hydrogen on platinum surfaces. Under this project, a flexible Dirac-Hartree-Fock (DHF) program has been developed, a code to calculate DHF correlation energies at the second-order Moeller-Plesset perturbation (PP2) level is almost complete, and code to include correlation at the MCSCF and MCSCF/MP2 level is planned. The tools so far developed have been validated and used to calibrate some more approximate methods, and applied to investigate the importance of relativistic effects in the bonding of hydrogen to platinum.

Dyall, Kenneth G.↗

NASA NTRS1993

On the physics of waves in the solar atmosphere: Wave heating and wind acceleration

This paper presents work performed on the generation and physics of acoustic waves in the solar atmosphere. The investigators have incorporated spatial and temporal turbulent energy spectra in a newly corrected version of the Lighthill-Stein theory of acoustic wave generation in order to calculate the acoustic wave energy fluxes generated in the solar convective zone. The investigators have also revised and improved the treatment of the generation of magnetic flux tube waves, which can carry energy along the tubes far away from the region of their origin, and have calculated the tube energy fluxes for the sun. They also examine the transfer of the wave energy originated in the solar convective zone to the outer atmospheric layers through computation of wave propagation and dissipation in highly nonhomogeneous solar atmosphere. These waves may efficiently heat the solar atmosphere and the heating will be especially significant in the chromospheric network. It is also shown that the role played by Alfven waves in solar wind acceleration and coronal hole heating is dominant. The second part of the project concerned investigation of wave propagation in highly inhomogeneous stellar atmospheres using an approach based on an analytic tool developed by Musielak, Fontenla, and Moore. In addition, a new technique based on Dirac equations has been developed to investigate coupling between different MHD waves propagating in stratified stellar atmospheres.

Musielak, Z. E.↗

NASA NTRS1994

Particle localization, spinor two-valuedness, and Fermi quantization of tensor systems

Recent studies of particle localization shows that square-integrable positive energy bispinor fields in a Minkowski space-time cannot be physically distinguished from constrained tensor fields. In this paper we generalize this result by characterizing all classical tensor systems, which admit Fermi quantization, as those having unitary Lie-Poisson brackets. Examples include Euler's tensor equation for a rigid body and Dirac's equation in tensor form.

Reifler, Frank↗

NASA NTRS1994

Quantum noise limits to matter-wave interferometry

We derive the quantum limits for an atomic interferometer in which the atoms obey either Bose-Einstein or Fermi-Dirac statistics. It is found that the limiting quantum noise is due to the uncertainty associated with the particle sorting between the two branches of the interferometer. As an example, the quantum-limited sensitivity of a matter-wave gyroscope is calculated and compared with that of laser gyroscopes.

Scully, Marlan O.↗

NASA NTRS1995

The Duffin-Kemmer-Petiau oscillator

In view of current interest in relativistic spin-one systems and the recent work on the Dirac Oscillator, we introduce the Duffin-Kemmer-Petiau (DKP) equation obtained by using an external potential linear in r. Since, in the non-relativistic limit, the spin 1 representation leads to a harmonic oscillator with a spin-orbit coupling of the Thomas form, we call the equation the DKP oscillator. This oscillator is a relativistic generalization of the quantum harmonic oscillator for scalar and vector bosons. We show that it conserves total angular momentum and that it is exactly solvable. We calculate and discuss the eigenspectrum of the DKP oscillator in the spin 1 representation.

Nedjadi, Youcef↗