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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Molecular spectroscopy and collisional excitation

The paper examines the basic principles underlying the molecular transitions responsible for interstellar molecular spectra. The energy levels of molecules are discussed in detail with special attention given to the Born-Oppenheimer approximation, the electronic Hamiltonian, and the parameters of vibrational and rotational energy. The probabilities for radiative and collisional transitions are calculated. A brief review of techniques for molecular spectroscopy is presented along with methods used to determine collision cross sections on both an experimental and a theoretical basis.

Green, S.↗
NASA NTRS1978

Ionisation from the 3s sub-level of highly charged ions

Scaled electron-impact cross sections are calculated for ionization from the 3s sublevel of hydrogenic ions with Z equal infinity by use of the Born exchange or the Coulomb-Born Oppenheimer approximation (which is exact, apart from relativistic corrections, in this limit). The results are fitted to an analytic expression which goes into the correct Bethe approximation result at high energies and which can readily be integrated over a Maxwellian electron velocity distribution to obtain collision rates. These results permit calculation of the approximate cross section and collision rate for ionization from the 3s sublevel of any highly charged ion with Z/N larger than approximately 2. Results obtained by the described procedure for Fe-14(+) and Fe-15(+) are compared with results obtained by other procedures.

Golden, L. B.↗
NASA NTRS1980

Nonrelativistic hyperfine splitting in muonic helium by adiabatic perturbation theory

Huang and Hughes have discussed the hyperfine splitting delta mu of muonic helium using a variational approach. In this paper, the Born-Oppenheimer approximation is used to simplify the evaluation of delta mu in the nonrelativistic limit. The first-order perturbed wave function of the electron is obtained in closed form by modifying the method used by Dalgarno and Lynn. The result is close to those of Huang and Hughes which required a large Hylleraas expansion and considerable extrapolation.

Drachman, R. J.↗
NASA NTRS1983

Ab initio infrared and Raman spectra

It is pointed out that with increased computer power and improved computational techniques, such as the gradients developed in recent years, it is becoming practical to compute spectra ab initio, from the fundamental constants of nature, for systems of increasing complexity. The present investigation has the objective to explore several possible ab initio approaches to spectra, giving particular attention to infrared and nonresonance Raman. Two approaches are discussed. The sequential approach, in which first the electronic part and then later the nuclear part of the Born-Oppenheimer approximation is solved, is appropriate for small systems. The simultaneous approach, in which the electronic and nuclear parts are solved at the same time, is more appropriate for many-atom systems. A review of the newer quantum gradient techniques is provided, and the infrared and Raman spectral band contours for the water molecule are computed.

Fredkin, D. R.↗
NASA NTRS1999

Static Properties and Stark Effect of the Ground State of the HD Molecular Ion

We have calculated static properties of the ground state of the HD(+) ion and its lowest-lying P-state without making use of the Born-Oppenheimer approximation, as was done in the case of H2(+) and D2(+) [Phys. Rev. A 58, 2787 (1998)]. The ion is treated as a three-body system whose ground state is spherically symmetric. The wavefunction is of generalized Hylleraas type, but it is necessary to include high powers of the internuclear distance to localize the nuclear motion. We obtain good values of the energies of the ground S-state and lowest P-state and compare them with earlier calculations. Expectation values are obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions are also calculated. The polarizability was then calculated using second-order perturbation theory with intermediate P pseudostates. Since the nuclei in HD(+) are not of equal mass there is dipole coupling between the lowest two rotational states, which are almost degenerate. This situation is carefully analyzed, and the Stark shift is calculated variationally as a function of the applied electric field.

Bhatia, A. K.↗
NASA NTRS2001

Polarizabilities and Other Properties of the td Muons Molecular Ion

Wavefunctions of Hylleraas type were used earlier to calculate energy levels of muonic systems. Recently, we found in the case of the molecular ions H2+, D2+ and HD+ that it was necessary to include high powers of the internuclear distance in the Hylleraas functions to localize the nuclear motion when treating the ions as three-body systems without invoking the Born-Oppenheimer approximation. We try the same approach in a muonic system, td(mu-). Improved convergence is obtained for J = 0 and 1 states for shorter expansions when we use this type of generalized Hylleraas function, but as the expansion length increases the high powers are no longer useful. We obtain good energy values for the two lowest J = 0 and J = 1 states and compare them with the best earlier calculations. Expectation values are obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions are also calculated. The polarizability of the ground state is then calculated using second-order perturbation theory with intermediate J = 1 pseudostates. It should be possible to measure the polarizability by observing Rydberg states of atoms with td(mu-) acting as the nucleus.

Bhatia, A. K.↗
NASA NTRSDate not supplied

Least Squares Reverse Time Migration (LSRTM) for Damage Imaging in Composite Laminates

A method for adapting least squares reverse time migration (LSRTM) for ultrasonic guided wave imaging of composite laminates is proposed in this paper. As composites become more widely used in fields such as the aerospace industry, the need for high-resolution imaging in structural health monitoring (SHM) and nondestructive evaluation (NDE) is also growing. For instance, delamination is a common problem in composite laminates, which has led to a certain degree of apprehension in the use of composite materials for load-bearing structures. Although the solver-based imaging techniques using conventional reverse time migration (RTM) methods illuminate damage with a wide range of damage-scattering effects, the resulting images do not fully define the damage regions due to the limited data acquisition aperture, sensor density, frequencies/wavelengths, and incompleteness of adjoint reconstruction. Previously, the LSRTM theory was derived by incorporating a least squares migration (LSM) algorithm into RTM, and benchmarked its high-resolution damage imaging performance for isotropic plates. To improve damage imaging in composite laminates, a process to create an ultrasonic guided wave-based LSRTM method for anisotropic materials is proposed in this paper. The derivation of the forward modeling operator and the adjoint operator is presented. Numerical case studies were conducted to show the improvement of LSRTM over RTM in mapping damage in composite plates. Multiple damage sites or damage with a complex shape were created in the numerical studies based on 1) Born approximation-based modeling or 2) reduction of the plate stiffness-based modeling. LSRTM begins by using a forward modeling process. The forward modeling accuracy for the flexural wave solver used in this study for LSRTM was also compared with the results from a three-dimensional rotated staggered grid (RSG) elastodynamic finite difference solver, previously open-sourced by NASA Langley Research Center. These benchmarking studies have shown that the LSRTM method is more effective in reducing artifacts, improving resolution, and enhancing damage model reconstruction compared to RTM in composite laminates.

Jiaze He↗
NASA NTRSDate not supplied

The Calculation of Diffusion Properties for Open Shell Molecules

- Navier-Stokes requires as input various collision integrals for gases - Diffusion, - Viscosity - Thermal conductivity - Thermal diffusion ... - Levin, Stallcop and Partridge state-of-the-art - Non-Relativistic Born-Oppenheimer Approximation (freeze nuclei first, let them move second) - Solve electron problem: Compute realistic Potential Curves (PC) from first principles, - Solve nuclei problem: Compute scattering properties for each PC using sophisticated semi-classical method - Compute cross sections - Compute appropriate thermal collision integrals

STMD↗
NASA NTRS1972

Glauber calculations of polarization of Lyman-alpha resulting from e/-/-H/1s/ collisions.

We have calculated the polarization fraction of the Lyman-alpha radiation emitted in e/-/-H/1s/ collisions using the Glauber, Born, and various Vainshtein approximations, and have compared these predictions with observation. We find that the Born, Glauber and all forms of the Vainshtein yield results which are very close to each other and to the data in the energy range from 30 to 700 eV. The comparatively small differences between the various approximations are detailed in the text; also, the reason for the close agreement of the predicted polarization fractions - although the computed 1s-2p total and differential cross sections are not so close - is explained. With respect to the Glauber approximation, the importance of computing the phase integral along a direction perpendicular to the momentum transfer q at each value of q, is stressed.

Gerjuoy, E.↗
NASA NTRS2006

Computational Spectroscopy of Polycyclic Aromatic Hydrocarbons In Support of Laboratory Astrophysics

Polycyclic aromatic hydrocarbons (PAHs) are strong candidates for the molecular carriers of the unidentified infrared bands (UIR) and the diffuse interstellar bands (DIBs). In order to test the PAH hypothesis, we have systematically measured the vibronic spectra of a number of jet-cooled neutral and ionized PAHs in the near ultraviolet (UV) to visible spectral ranges using the cavity ring-down spectroscopy. To support this experimental effort, we have carried out theoretical studies of the spectra obtained in our measurements. Ab initio and (time-dependent) density.functiona1 theory calculations are performed to obtain the geometries, energetics, vibrational frequencies, transition dipole moments, and normal coordinates of these PAH molecules. Franck-Condon (FC) calculations and/or vibronic calculations are then performed using the calculated normal coordinates and vibrational frequencies to simulate the vibronic spectra. It is found that vibronic interactions in these conjugated pi electron systems are often strong enough to cause significant deviations from the Born-Oppenheimer (BO) approximation. For vibronic transitions that are well described by the BO approximation, the vibronic band profiles are simulated by calculating the rotational structure of the vibronic transitions. Vibronic oscillator strength factors are calculated in the frame of the FC approximation from the electronic transition dipole moments and the FC factors. This computational effort together with our experimental measurements provides, for the first time, powerful tools for comparison with space-based data and, hence, a powerful approach to understand the spectroscopy of interstellar PAH analogs and the nature of the UIR and DIBs.

Tan, Xiaofeng↗
NASA NTRS2012

Helioseismology of a Realistic Magnetoconvective Sunspot Simulation

We compare helioseismic travel-time shifts measured from a realistic magnetoconvective sunspot simulation using both helioseismic holography and time-distance helioseismology, and measured from real sunspots observed with the Helioseismic and Magnetic Imager instrument on board the Solar Dynamics Observatory and the Michelson Doppler Imager instrument on board the Solar and Heliospheric Observatory. We find remarkable similarities in the travel-time shifts measured between the methodologies applied and between the simulated and real sunspots. Forward modeling of the travel-time shifts using either Born or ray approximation kernels and the sound-speed perturbations present in the simulation indicates major disagreements with the measured travel-time shifts. These findings do not substantially change with the application of a correction for the reduction of wave amplitudes in the simulated and real sunspots. Overall, our findings demonstrate the need for new methods for inferring the subsurface structure of sunspots through helioseismic inversions.

Sun-interior↗
NASA NTRS1976

Electron scattering by highly polar molecules. I - KI

Electron-impact energy-loss spectra of KI were studied experimentally in the 15- to 130-deg angular range at impact energies of 6.7, 15.7, and 60 eV. The spectra reveal a number of excitation features which have not been detected previously and indicate that KI is a strong photon absorber in the vacuum-UV region. From the spectra, differential and integral electronically elastic and inelastic cross sections have been obtained by normalizing the experimental data to theoretical results at low scattering angles. Rotational excitation cross sections corresponding to delta j = 0, plus or minus 1, have been calculated using a dipole-plus-repulsive-core interaction potential and the distorted-wave approximation. For comparison, the rotational excitation cross sections have also been calculated in the Born point-dipole approximation.

Rudge, M. R. H.↗
NASA NTRS2003

Formation of Supermassive Black Holes in Galactic Bulges: A Rotating Collapse Model Consistent with the M(sub BH-sigma) Relation

Motivated by the observed correlation between black hole masses M(sub BH) and the velocity dispersion sigma of host galaxies, we develop a theoretical model of black hole formation in galactic bulges (this paper generalizes an earlier ApJ Letter). The model assumes an initial state specified by a uniform rotation rate OMEGA and a density distribution of the form rho = a(sup 2)(sub eff)per2piGR(sup 2)(so that a(sub eff)is an effective transport speed). The black hole mass is determined when the centrifugal radius of the collapse flow exceeds the capture radius of the central black hole (for Schwarzschild geometry). This model reproduces the observed correlation between the estimated black hole masses and the velocity dispersions of galactic bulges, i.e., M(sub BH) approximately equal to 10(sup 8) solar mass(sigma per 200 kilometers per second)(sup 4) where sigma = the square root of 2a(sub eff). To obtain this normalization, the rotation rate OMEGA approximately equal to 2 x 10(exp -15) rad per second. The model also defines a bulge mass scale M(sub B). If we identify the scale M(sub B) with the bulge mass, the model determines the ratio mu(sub B) of black hole mass to the host mass: mu(sub B) approximately equal to 0.0024(sigma per 200 kilometer per second), again in reasonable agreement with observed values. In this scenario, supermassive black holes form quickly (in approximately 10(exp 5) yr) and are born rapidly rotating (with a per M approximately 0.9). This paper also shown how these results depend on the assumed initial conditions; the most important quantity is the initial distribution of specific angular momentum in the precollapse state.

Adams, Fred C.↗
NASA NTRS1978

Wave propagation through a random medium - The random slab problem

The first-order smoothing approximation yields integral equations for the mean and the two-point correlation function of a wave in a random medium. A method is presented for the approximate solution of these equations that combines features of the eiconal approximation and of the Born expansion. This method is applied to the problem of reflection and transmission of a plane wave by a slab of a random medium. Both the mean wave and the covariance are calculated to determine the reflected and transmitted amplitudes and intensities.

Acquista, C.↗
NASA NTRS1975

K-alpha X-rays from cosmic ray oxygen

Equilibrium charge fractions are calculated for subrelativistic cosmic ray oxygen ions in the interstellar medium. These are used to determine the expected flux of K-alpha rays arising from atomic processes for a number of different postulated interstellar oxygen spectra. Relating these results to the diffuse X-ray background measured at the appropriate energy level suggests an observable line feature. If the flux of low energy cosmic ray oxygen is sufficiently large, K-alpha X-ray line emission from these nuclei will comprise a significant fraction of the total diffuse flux at approximately 0.6 keV. A satellite borne detector with a resolution greater than 30 percent could observe this feature if the subrelativistic interstellar cosmic ray oxygen spectrum is as large as certain theoretical estimates expressed in the text.

Pravdo, S. H.↗
NASA NTRS1995

Search for Compton-backscattered annihilation radiation from the galactic center with the OSSE

An emission feature near 170 keV, interpreted as Compton-backscattered 511 keV positron-annihilation radiation, has been reported twice by balloon-borne germanium spectrometers from within approximately 15 deg of the Galactic center (Leventhal, MacCallum, & Stang 1978; Smith et al. 1993). Upper limits on this feature set by HEAO 3 (Mahoney, Ling, & Wheaton 1993) and other instruments indicate that it must be transient. We have searched data from the Oriented Scintillation Spectrometer Experiment (OSSE) on the Compton Gamma Ray Observatory (CGRO) for this feature, using daily spectral accumulations from all pointings near the Galactic center up to 1993 August, and covering most of the region viewed by the balloon instruments. We find no evidence for backscatter emission. Under the hypothesis that the source is 1E 1740.7-2942, the OSSE data set (186 days) disagrees with the balloon measurements with 99.3% confidence. The average daily 3 sigma OSSE upper limit on bakscatter flux from 1E 1740.7-2942 is 6.8 x 10(exp -4) photons/sq cm/s, compared to the 1.3 x 10(exp -3) photons/sq cm reported by the balloon observations. We also saw no evidence in 186 days for linelike emission from the point source EXS 1737.9-2952 recently discovered by Grindlay, Covault, & Manandhar (1993). This source exhibited bright emission from 83-111 keV, which has been interpreted as doubly backscattered 511 keV radiation. The average daily 3 sigma upper limit from OSSE for this line is 9.8 x 10(exp -4) photons/sq cm/s, or approximately 8% of the reported flux.

Smith, D. M.↗
NASA NTRS1974

Sky survey at far infrared wavelengths using a balloon-borne telescope

Localized sources of far infrared radiation (approximately 50 microns) have been detected during a high altitude balloon flight with a 40 cm telescope and silicon detectors. The flight system is described and preliminary results are presented. A large area of the sky has been scanned for localized sources of far infrared radiation, using a balloon-borne system that was sensitive to wavelengths beyond about 55 microns. Two Molectron silicon bolometers were used, with a Newtonian telescope having a 40 cm primary. The telescope was driven in azimuth at a fixed elevation; this mode of scanning was carried out for the duration of each of two balloon flights. The flight system is described.

Friedlander, M. W.↗