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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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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↗
NASA NTRS1995

Spin-Orbit Interaction in Neutron Star/Main Sequence Binaries and Implications for Pulsar Timing

The spin-induced quadrupole moment of a rapidly rotating star changes the orbital dynamics in a binary system, giving rise to advance (or regression) of periastron and precession of the orbital plane. We show that these effects are important in the recently discovered radio pulsar/mail sequence star binary system PSR J0045-7319, and reliably account for the observed peculiar timing residuals. Precise measurements of the apsidal motion and orbital plane precession can yield valuable information on the internal structure and rotation of the star. The detection of orbital precession implies that the spin of the companion star is not aligned with the orbital angular momentum, and suggests that the supernova gave the pulsar a kick out of the original orbital plane. Excitations of g-mode oscillations near periastron (the dynamical tide) can induce measurable changes in the orbital period and eccentricity at each passage for this system. We also discuss the spin-orbit coupling effects for the accreting X-ray pulsars and the other know radio pulsar/main sequence binary, PSR B1259-63.

neutron stars↗
NASA NTRS1994

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

Lee, Timothy J.↗
NASA NTRS1977

Quantum mechanical theory of a structured atom-diatom collision system - A + BC/1-Sigma/

The problem of a 2-p state atom colliding with a singlet sigma state diatom, which involves multiple potential surfaces, is investigated. Within a diabatic representation for the electronic degrees of freedom (plus spin-orbit interaction), coupled scattering equations are derived in both space-fixed and body-fixed coordinate systems. Coefficients, analogous to Percival-Seaton coefficients, are obtained. Approximations to the exact equations, including angular momenta decoupling approximations, are discussed for both the space-fixed and body-fixed formalisms.

Devries, P. L.↗
NASA NTRS1993

Rotational dependence of the predissociation linewidths of the Schumann-Runge bands of O2

The rotational coupling constant for the O2 molecule is estimated theoretically, and the predissociation linewidths of the Schumann-Runge bands of vibration levels v = 0-12 are calculated for (O-16)2, (O-16)(O-18), and (O-18)2 molecules in the B 3Sigma-u(-) state. Calculations accounted for both the spin-orbit and rotational couplings with rotational quantum number N up to 20. The theoretical linewidths are compared with experimental widths, showing satisfactory agreement.

Cheung, A. S.-C.↗
NASA NTRS1985

Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects

Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.

Bauschlicher, C. W., Jr.↗
NASA NTRS1993

An open-shell restricted Hartree-Fock perturbation theory based on symmetric spin orbitals

A new open-shell perturbation theory is formulated in terms of symmetric spin orbitals. Only one set of spatial orbitals is required, thereby reducing the number of independent coefficients in the perturbed wavefunctions. For second order, the computational cost is shown to be similar to a closed-shell calculation. This formalism is therefore more efficient than the recently developed RMP, ROMP or RMP-MBPT theories. The perturbation theory described herein was designed to have a close correspondence with our recently proposed coupled-cluster theory based on symmetric spin orbitals. The first-order wavefunction contains contributions from only doubly excited determinants. Equilibrium structures and vibrational frequencies determined from second-order perturbation theory are presented for OH, NH, CH, 02, NH2 and CH2.

Lee, Timothy J.↗
NASA NTRS1992

The form of spin orbitals for open-shell restricted Hartree-Fock reference functions

A new set of spin orbitals is proposed for single-reference correlation procedures based on an open-shell restricted Hartree-Fock (RHF) reference function. The spatial parts of the new spin orbitals are from an open-shell RHF calculation. These spin orbitals form a complete, orthonormal set. The RHF single determinant based on these spin orbitals is an S sub 2 eigenfunction, but a linear combination of S sub z eigenfunctions. The advantage of these spin orbitals is that equations for perturbation theory or coupled-cluster theory are symmetric in the spin indices and hence the number of independent parameters to be determined is dramatically reduced.

Jayatilaka, Dylan↗
NASA NTRS1978

Quantum-mechanical theory including angular momenta analysis of atom-atom collisions in a laser field

The problem of two atoms colliding in the presence of an intense radiation field, such as that of a laser, is investigated. The radiation field, which couples states of different electronic symmetry, is described by the number state representation while the electronic degrees of freedom (plus spin-orbit interaction) are discussed in terms of a diabatic representation. The total angular momentum of the field-free system and the angular momentum transferred by absorption (or emission) of a photon are explicitly considered in the derivation of the coupled scattering equations. A model calculation is discussed for the Xe + F collision system.

Devries, P. L.↗
NASA NTRS1977

Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum mechanical theories of collision induced electronic transitions. Within the two state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases are considered: the avoided crossing between two potential surfaces; and the spin orbit interaction due to a P-2 halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

Jaffe, R. L.↗
NASA NTRS1995

The Dissociation Energies of AlH2 and AlAr

The D(sub 0) values for AlH2 and AlAr are computed using the coupled cluster approach in conjunction with large basis sets. Basis set superposition and spin-orbit effects are accounted for as they are sizeable due to the small binding energy. The computed dissociation energy for AlAr is 101 /cm , which is 83% of the experimental value (122.4/ cm). Our best estimate for the H2 binding energy in AlH2 is 40 +/- 28 /cm.

Ricca, Alessandra↗
NASA NTRS1977

Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum-mechanical theories of collision-induced electronic transitions. Within the two-state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases have been considered: (1) the avoided crossing between two potential surfaces, and (2) the spin-orbit interaction due to a 2P halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

Jaffe, R. L.↗
NASA NTRS1972

Integrated dynamic analysis simulation of space stations with controllable solar array

A methodology is formulated and presented for the integrated structural dynamic analysis of space stations with controllable solar arrays and non-controllable appendages. The structural system flexibility characteristics are considered in the dynamic analysis by a synthesis technique whereby free-free space station modal coordinates and cantilever appendage coordinates are inertially coupled. A digital simulation of this analysis method is described and verified by comparison of interaction load solutions with other methods of solution. Motion equations are simulated for both the zero gravity and artificial gravity (spinning) orbital conditions. Closed loop controlling dynamics for both orientation control of the arrays and attitude control of the space station are provided in the simulation by various generic types of controlling systems. The capability of the simulation as a design tool is demonstrated by utilizing typical space station and solar array structural representations and a specific structural perturbing force. Response and interaction load solutions are presented for this structural configuration and indicate the importance of using an integrated type analysis for the predictions of structural interactions.

Heinrichs, J. A.↗
NASA NTRS1979

Quantum-mechanical calculation of three-dimensional atom-diatom collisions in the presence of intense laser radiation

A formalism is presented for describing the collision of fluorine with the hydrogen molecule in the presence of intense radiation. For a laser frequency on the order of the spin-orbit splitting of fluorine, the interaction of the molecular system with the radiation occurs at relatively long range where, for this system, the electric dipole is vanishingly small. Hence the interaction occurs due to the magnetic dipole coupling. Even so, at low collision energies a substantial enhancement of the quenching cross section is found for a radiation intensity of 10 to the 11th W/sq cm.

Devries, P. L.↗
NASA NTRS1977

A spin-orbit constraint on the viscosity of a Mercurian liquid core

The escape of Mercury from the stable spin-orbit resonance in which the spin angular velocity is twice the orbital mean motion (2n) requires that the kinematic viscosity of a molten core with a laminar boundary layer be comparable to that of water (0.01 sq cm/s) and the tidal Q be less than about 100. If the boundary layer is turbulent, escape from the resonance is only consistent with a liquid core of low viscosity if the critical Reynolds number for the onset of turbulence is above about 500, the moment difference (B - A)/C is below about 0.00001, and the tidal dissipation factor Q is less than about 40. These conclusions depend on the assumptions that Mercury's obliquity was near 0 deg at the time of resonance passage, that the liquid core was not stably stratified at the time at which Mercury passed through the resonance, that a turbulent boundary layer can be characterized by a turbulent or eddy viscosity coefficient, and that the most important coupling between core and mantle is a viscous coupling at a smooth spherical boundary.

Peale, S. J.↗
NASA NTRS1977

Mercury's core - The effect of obliquity on the spin-orbit constraints

Constraints were previously placed on various properties of a Mercurian liquid core for compatibility with Mercury's escape from the stable spin-orbit resonance with the spin angular velocity equal to twice the orbital mean motion (the 2n resonance), under the assumption that the planet's obliquity was nearly zero at the time of resonance passage. Capture probabilities at arbitrary nonzero obliquities for the 2n resonance are determined for the cases where the core is strongly or weakly coupled to the mantle. It is found that the capture probabilities are reduced to below unity for all core-fluid viscosities in the weak-coupling limit, but are almost unchanged in the strong-coupling limit. The reduction in capture probability is attributed to reduction of the mantle's spin angular velocity by the core-mantle interaction, which would also reduce the obliquity to negligibly small values before the 2n resonance was even reached. It is concluded that the constraints on the core may still be maintained since Mercury most likely passed through the 2n resonance with nearly zero obliquity.

Peale, S. J.↗