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At least 685 records · Page 38
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NASA NTRS1980

Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO

Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.

Langhoff, S. R.↗
NASA NTRS1980

Vibration-rotation line shifts for 1 sigma g + H2/V,J/-1S/0/ He computed via close coupling - Temperature dependence

The density shifting of vibration-rotation transitions of H2 perturbed by He was computed (as a function of temperature) with no adjustable parameters. The calculation was carried out using the framework of the impact theory of Baranger with S-matrix elements obtained via close coupling calculations which incorporated the ab initio H2-H2 system potential of Tsapline et al.(1977). Vibrational and rotational inelasticity were neglected in the calculations; nevertheless good agreement with experimental data was obtained, up to moderate temperatures, for the density shift. A much poorer comparison was obtained for the density broadening.

Hahne, G. E.↗
NASA NTRS1981

Collisional excitation of electron Landau levels in strong magnetic fields

The cross sections for the excitation and deexcitation of the quantized transverse energy levels of an electron in a magnetic field are calculated for electron-proton and electron-electron collisions in light of the importance of the cross sections for studies of X-ray pulsar emission. First-order matrix elements are calculated using the Dirac theory of the electron, thus taking into account relativistic effects, which are believed to be important in accreting neutron stars. Results for the collisional excitation of ground state electrons by protons are presented which demonstrate the importance of proton recoil and relativistic effects, and it is shown that electron-electron excitations may contribute 10 to 20% of the excitation rate from electron-proton scattering in a Maxwellian plasma. Finally, calculations of the cross section for electron-proton small-angle scattering are presented which lead to relaxation rates for the electron velocity distribution which are modified by the magnetic field, and to a possible increase in the value of the Coulomb logarithm.

Langer, S. H.↗
NASA NTRS1981

A new global operator for two-particle delta functions

A new type of global operator to be used in evaluating matrix elements of two-particle delta functions is introduced. It is based, like the Trivedi one-particle operator, on the Poisson equation and is easier to apply than the method of Hiller, Sucher and Feinberg. After a test in the helium isoelectronic sequence, the new method is applied successfully to the interesting problem of hyperfine structure in muonic helium.

Drachman, R. J.↗
NASA NTRS1981

E-beam generated holographic masks for optical vector-matrix multiplication

An optical vector matrix multiplication scheme that encodes the matrix elements as a holographic mask consisting of linear diffraction gratings is proposed. The binary, chrome on glass masks are fabricated by e-beam lithography. This approach results in a fairly simple optical system that promises both large numerical range and high accuracy. A partitioned computer generated hologram mask was fabricated and tested. This hologram was diagonally separated outputs, compact facets and symmetry about the axis. The resultant diffraction pattern at the output plane is shown. Since the grating fringes are written at 45 deg relative to the facet boundaries, the many on-axis sidelobes from each output are seen to be diagonally separated from the adjacent output signals.

Arnold, S. M.↗
NASA NTRS1981

An optical model for composite nuclear scattering

The optical model of composite particle scattering is considered and compared to the accuracies of other models. A nonrelativistic Schroedinger equation with two-body potentials is used for the scattering of a single particle by an energy-dependent local potential. The potential for the elastic channel is composed of matrix elements of a single scattering operator taken between the ground states of the projectile and the target; the coherent amplitude is considered as dominating the scattering in the forward direction. A multiple scattering series is analytically explored and formally summed by the solution of an equivalent Schroedinger equation. Cross sections of nuclear scattering are then determined for He-4 and C-12 nuclei at 3.6 GeV/nucleus and O-16 projectiles at 2.1 GeV/nucleus, and the optical model approximations are found to be consistently lower and more accurate than approximations made by use of Glauber's theory.

Wilson, J. W.↗
NASA NTRS1983

Dissociative recombination of O2(+), NO(+) and N2(+)

A new L(2) approach for the calculation of the threshold molecular capture width needed for the determination of DR cross sections was developed. The widths are calculated with Fermi's golden rule by substituting Rydberg orbitals for the free electron continuum coulomb orbital. It is shown that the calculated width converges exponentially as the effective principal quantum number of the Rydberg orbital increases. The threshold capture width is then easily obtained. Since atmospheric recombination involves very low energy electrons, the threshold capture widths are essential to the calculation of DR cross sections for the atmospheric species studied here. The approach described makes use of bound state computer codes already in use. A program that collects width matrix elements over CI wavefunctions for the initial and final states is described.

Guberman, S. L.↗
NASA NTRS1983

The threshold laws for electron-atom and positron-atom impact ionization

The Coulomb-dipole theory is employed to derive a threshold law for the lowest energy needed for the separation of three particles from one another. The study focuses on an electron impinging on a neutral atom, and the dipole is formed between an inner electron and the nucleus. The analytical dependence of the transition matrix element on energy is reduced to lowest order to obtain the threshold law, with the inner electron providing a shield for the nucleus. Experimental results using the LAMPF accelerator to produce a high energy beam of H- ions, which are then exposed to an optical laser beam to detach the negative H- ion, are discussed. The threshold level is found to be confined to the region defined by the upper bound of the inverse square of the Coulomb-dipole region. Difficulties in exact experimental confirmation of the threshold are considered.

Temkin, A.↗
NASA NTRS1983

Unconditionally stable implicit-explicit algorithms for coupled thermal stress waves

An unconditionally stable implicit-explicit method is proposed for the analysis of transient coupled thermal stress waves, and the computer-implementation aspects of the method are discussed. In the method proposed here, the mechanical displacement and temperature are used as independent variables. The resulting coupled finite element matrix equations are symmetric.

Liu, W. K.↗
NASA NTRS1983

CO 1-0 band isotopic lines as intensity standards

Fundamental band vibration-rotational line intensities are reported for the (C-12)(O-16), (C-13)(O-16), and (C-12)(O-18) molecules. The intensities were computed using numerically obtained matrix elements of a recently, determined electric dipole moment function. New intensity measurements for some of these lines obtained via high-resolution Fourier spectra are also reported. The overall consistency (approximately 2.2 percent) between calculations, which are based on recent experimental determinations of CO 1-0 band intensities, not including our own, those of the authors, and independent experimental results of the authors suggests that the lines of the fundamental band of CO can be used as absolute intensity standards.

Chackerian, C., Jr.↗
NASA NTRS1984

HYTESS: A hypothetical turbofan engine simplified simulation

A users manual for a hypothetical turbofan engine simplified simulation is presented. This digital simulation exists as FORTRAN source code. The program is self-contained and was developed to offer those interested in engine dynamics and controls research an efficient, realistic, and easily used engine simulation. The engine is modeled using a state space formulation. Matrix elements within the linear state space structure are nonlinear functions of various engine variables.

Merrill, W. C.↗
NASA NTRS1984

The dynamics and control of large flexible space structures, part 7

A preliminary Eulerian formulation of the in-plane dynamics of the proposed spacecraft control laboratory experiment configuration is undertaken when the mast is treated as a cantilever type beam and the reflector as a lumped mass at the end of the beam. Frequency and mode shapes are obtained for the open loop model of the beam system and the stability of closed loop control systems is analyzed by both frequency and time domain techniques. Environmental disturbances due to solar radiation pressure are incorporated into models of controlled large flexible orbiting platforms. Thermally induced deformations of simple beam and platform type structures are modelled and expressions developed for the disturbance torques resulting from the interaction of solar radiation pressure. Noise effects in the deterministic model of the hoop/column antenna system are found to cause a degradation in system performance. Appropriate changes in the ratio of plant noise to the measurement noise and/or changes in the control weighting matrix elements can improve transient and steady state performance.

Bainum, P. M.↗
NASA NTRS1984

Experimental determination of the 1 Sigma(+) state electric dipole moment function of carbon monoxide up to a large internuclear separation

Experimental intensity information is combined with numerically obtained vibrational wave functions in a nonlinear least-squares fitting procedure to obtain the ground electronic state electric dipole moment function of carbon monoxide valid in the range of nuclear oscillation (0.87-1.91 A) of about the V = 38th vibrational level. Vibrational transition matrix elements are computed from this function for Delta V = 1, 2, 3 with V not more than 38.

Chackerian, C., Jr.↗
NASA NTRS1985

Hydrogen-like atoms on the surface of neutron stars - Intense magnetic field effects

It is known that very strong (greater than 1-TG) magnetic fields exist on the surface of some neutron stars. The properties of atoms in fields of this nature are considerably different from those of atoms in field-free regions. Because of the mixing of spherical and cylindrical symmetries, the analytical solution to the problem of a hydrogen atom in a uniform magnetic field is impossible to obtain. In this work, a variational wave function is used to describe the properties of hydrogen like atoms in intense magnetic fields including first-order relativistic effects. Special attention is given to the transition matrix elements for the 2p(0) - 1s(0) transition in Fe XXVI.

Williams, A. C.↗
NASA NTRS1985

Theoretical calculation of ozone vibrational infrared intensities

An ab initio dipole moment function for ozone has been computed using the CASSCF (complete active space self-consistent field) method, and forms the basis for a calculation of ozone infrared band intensities. Vibrational wave functions were generated using the variational method with potential energy surfaces derived from experimental force constants. Computed values of the permanent dipole moment, dipole moment derivatives, and infrared band strengths are all found to be in remarkably good agreement with experiment. Intensities are predicted for hot bands for which experimental values are unavailable, and implications for atmospheric ozone spectroscopy are discussed. As the dipole moment matrix element signs are now established for nearly all of the observed bands, further refinement of the dipole moment function is possible.

Adler-Golden, S. M.↗
NASA NTRS1986

Second quantization techniques in the scattering of nonidentical composite bodies

Second quantization techniques for describing elastic and inelastic interactions between nonidentical composite bodies are presented and are applied to nucleus-nucleus collisions involving ground-state and one-particle-one-hole excitations. Evaluations of the resultant collision matrix elements are made through use of Wick's theorem.

Norbury, J. W.↗
NASA NTRS1986

Integral processing in beyond-Hartree-Fock calculations

The increasing rate at which improvements in processing capacity outstrip improvements in input/output performance of large computers has led to recent attempts to bypass generation of a disk-based integral file. The direct self-consistent field (SCF) method of Almlof and co-workers represents a very successful implementation of this approach. This paper is concerned with the extension of this general approach to configuration interaction (CI) and multiconfiguration-self-consistent field (MCSCF) calculations. After a discussion of the particular types of molecular orbital (MO) integrals for which -- at least for most current generation machines -- disk-based storage seems unavoidable, it is shown how all the necessary integrals can be obtained as matrix elements of Coulomb and exchange operators that can be calculated using a direct approach. Computational implementations of such a scheme are discussed.

Taylor, P. R.↗