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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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At least 163 records · Page 9
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NASA NTRS1982

Quantum chemical calculations for polymers and organic compounds

The relativistic effects of the orbiting electrons on a model compound were calculated. The computational method used was based on 'Modified Neglect of Differential Overlap' (MNDO). The compound tetracyanoplatinate was used since empirical measurement and calculations along "classical" lines had yielded many known properties. The purpose was to show that for large molecules relativity effects could not be ignored and that these effects could be calculated and yield data in closer agreement to empirical measurements. Both the energy band structure and molecular orbitals are depicted.

Lopez, J.↗
NASA NTRS1982

On correlation in the first row transition metal atoms

CI (SD) calculations using both SCF and MCSCF references have been performed for the first-row transition metal atoms. Basis sets as large as 84 STO's have been used. At the highest level of calculation, good agreement with experiment is found. If relativistic effects are considered, the agreement is somewhat poorer. This aspect, as well as the trends and results, is discussed.

Bauschlicher, C. W., Jr.↗
NASA NTRS1982

Tests of general relativity using Starprobe radio metric tracking data

The potential of a proposed spacecraft mission, called Starprobe, for testing general relativity and providing information on the interior structure and dynamics of the sun is investigated. Parametric, gravitational perturbation terms are derived which represent relativistic effects and effects due to spatial and temporal variations in the solar potential at a given radial distance. A covariance analysis based on Kalman filtering theory predicts the accuracies with which the free parameters in the perturbation terms can be estimated with radio metric tracking data through the process of trajectory reconstruction. It is concluded that Starprobe can contribute significant information on both the nature of gravitation and the structure and dynamics of the solar interior.

Mease, K. D.↗
NASA NTRS1982

New results from the Viking relativity experiment

The predicted general relativistic effect of solar gravity on the round-trip times of electromagnetic signals traveling between earth and Mars has been verified by means of radio ranging to the Viking spacecraft. The ranging measurements were found to be consistent with the predicted increases of up to 200 microsec in the travel times of the signals to within the estimated uncertainty of 0.2%.

Reasenberg, R. D.↗
NASA NTRS1983

NAVEX: A space shuttle experiment with atomic clocks

A navigation and time transfer experiment (NAVEX) to be flown within the payload of the first German Spacelab mission D-1 is discussed. The objectives of the experiment are to synchronize distant ground stations with an accuracy of better than 10 nsec and to demonstrate one way ranging with an accuracy of better than 30 m. Spread spectrum signals are used and the related technique is tested. On board a Cs and a Rb clock is used. The relativistic effect of these clocks is about -25 microsec per day. On the ground at least two receiving stations and one transmitting-receiving station will be installed. The synchronization of the ground clocks by shuttle signals is compared to those achieved with clock transportations and with GPS measurements. A system description of this experiment is given containing details on the technical concept, the hardware and the planned data evaluation. The present state of the preparatory work is briefly reviewed.

Starker, S.↗
NASA NTRS1983

Radiationless transitions to atomic M 1,2,3 shells - Results of relativistic theory

Radiationless transitions filling vacancies in atomic M1, M2, and M3 subshells have been calculated relativistically with Dirac-Hartree-Slater wave functions for ten elements with atomic numbers 67-95. Results are compared with those of nonrelativistic calculations and experiment. Relativistic effects are found to be significant. Limitations of an independent-particle model for the calculation of Coster-Kronig rates are noted.

Chen, M. H.↗
NASA NTRS1984

Relativistic dispersion and the generation of auroral kilometric radiation

Under the conditions at which auroral kilometric radiation (AKR) is known to be produced by a plasma sheet electron region, relativistic effects of the dispersion of extraordinary-mode waves near the electron cyclotron frequency are found to be very significant. The application of linear theory and computer simulation to a model distribution indicates that an extraordinary mode of a particular Reynolds number dominated the radiation emission due to the cyclotron maser instability, suggesting that hot electrons determine the propagation characteristics of AKR and that larger growth rates are possible for direct amplification of extraordinary waves in the auroral region than had been predicted by calculations employing cold plasma dispersion.

Pritchett, P. L.↗
NASA NTRS1985

The cyclotron maser theory of AKR and Z-mode radiation

The cyclotron maser mechanism which may be responsible for the generation of auroral kilometric radiation and Z-mode radiation is discussed. Emphasis is placed on the basic concepts of the cyclotron maser theory, particularly the relativistic effect of the cyclotron resonance condition. Recent development of the theory is reviewed. Finally, the results of a computer simulation study which helps to understand the nonlinear saturation of the maser instability are reported.

Wu, C. S.↗
NASA NTRS1986

On the applicability of relativistic dispersion to auroral zone electron distributions

An examination is made to identify appropriate times to include weakly relativistic wave dispersion in calculations of auroral zone electron distributions. Two dispersion relations are examined. First, solutions are found for a ring distribution of particles around a cold ambient plasma. The solutions are found only for modes near the electron gyrofrequency. A trapped mode which is decoupled from the freely propagating R-X mode of cold plasmas is found to be the most unstable mode. Wave dispersion is examined with a spherically symmetric Dory-Guest-Harris (DGH) distribution, which describes a shell distribution that has a peak momentum larger than the thermal spread. The trapped mode is again found to be the most unstable. The analysis indicates it is beneficial to include relativistic effects whenever calculating auroral plasma distributions, and that a simple model will have sufficient accuracy.

Strangeway, R. J.↗
NASA NTRS1986

On the electron affinity of the oxygen atom

The electron affinity of oxygen is computed to be 1.287 eV, at the full CI level using a 6s5p3d 2f Slater-type orbital basis and correlating only the 2p electrons. The best CASSCF-MRCI result including only 2p correlation is 1.263 eV. However, inclusion of 2s intrashell and 2s2p intershell coorelation increases the computed EA to 1.290 eV at the CASSCF-MRCI level. At the full CI basis set limit, the 2s contribution to the electron affinity is estimated to be as large as 0.1 eV. The higher excitation contribution to the electron affinity is found to increase substantially with basis set completeness, especially when the 2s electrons are correlated. Relativistic effects are shown to make a small (less than 0.01 eV) change in the EA.

Bauschlicher, C. W., Jr.↗
NASA NTRS1987

Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides

A systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation was incorporated, using single-plus-double configuration interaction, the coupled pair functional (CPF) formalism of Ahlrichs et al. (1985), and the Chong and Langhoff (1986) modified version of the CPF method. The spectroscopic parameters D(e), r(e), and mu(e) determined for the low-lying states are compared with the available experimental data and previous theoretical results. In contrast to the first-row TM hydrides studied earlier (Chong et al., 1986), the spectroscopic constants for the second-row TM hydrides were found to be much less sensitive to the level of correlation treatment.

Langhoff, Stephen R.↗
NASA NTRS1987

On the 3d6 4s2 (5D) - 3d7 4s1 (5F) separation in Fe

Full CI calculations are used to calibrate SDSI treatment of the 5D-5F separation in the Fe atom. The (5s4p2d), (5s4p3d), and (5s4p2d1f) basis sets were used for the FCI calculations. The importance of the 3s and 3p correlation and the relativistic effects are studied at SDCI level. The role of polarization functions in computing atomic separations in transition metal atoms is discussed. It is observed that the FCI separation is slightly smaller than the SDCI results, and the SDCI data yield an adequate description of the 5D-5F separation with only 8 electrons correlated. It is concluded that the differential effect of higher excitations becomes more important when the 3s and 3p electrons are correlated.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1987

Positive ions of the first- and second-row transition metal hydrides

Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. The theoretical D(0) values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.

Pettersson, Lars G. M.↗
NASA NTRS1986

Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2

The spectroscopic parameters and separations between the three low-lying X 3 Pi u, A 3 Sigma g -, and a 1 Sigma g + states of Al2 are studied as a function of both the one-particle and n-particle basis set. Approximate correlation treatments are calibrated against full Cl calculations correlating the six valence electrons in a double-zeta plus two d-function basis set. Since the CASSCF/MRCI 3 Pi u to 3 Sigma g - separation is in excellent agreement wtih the FCI value, the MRCI calculations were carried out in an extended (20s13p6d4f)/(6s5p3d2f) gaussian basis. Including a small correction for relativistic effects, the best estimate is that 3 Sigma g - state lies 174/cm above the 3 Pi u ground state. The 1 Sigma g + state lies at least 2000/cm higher in energy. At the CPF level, inclusion of 2s and 2p correlation has little effect on D sub e, reduces T sub e by only 26/cm, and shortens the bond lengths by about 0.02 a sub o. Further strong support for a 3 Pi u ground state comes from the experimental absorption spectra, since both observed transitions can be convincingly assigned as 3 Pi u yields 3 Pi g. The (2) 3 Pi g state is observed to be sensitive to the level of correlation treatment, and to have its minimum shifted to shorter rho values, such that the strongest experimental absorption peak probably corresponds to the 0 yields 2 transition.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1988

On the choice of the electron-electron potential in relativistic atomic physics

In the calculation of relativistic effects in the structure of many-electron atoms there are two popular choice for the operator V used to represent the electron-electron interaction. One of these, V(I), is associated with the use of the Coulomb gauge propagator for photons; the other, V(II), is associated with the use of the Feynman gauge propagator. In contrast to V(I), the nonperturbative use of V(II) leads to energy levels which are already incorrect in order (alpha exp 4)m. This fact provides a quantitative argument for preferring V(I) to V(II).

Sucher, J.↗
NASA NTRS1988

Oscillator strengths for Si II

New accurate results are presented for absorption oscillator strengths of Si II resonance lines. In these ab initio calculations, an extensive basis set of 67 electronic configuration are employed, including fine-structure states and relativistic effects in the Breit-Pauli approximation. For the strong Si II lines, good agreement is found with previous LS-coupling f-values of Dufton et al. (1983). Oscillator strengths of selected weaker lines disagree in some cases with empirically determined f-values by Shull, Snow, and York (1981) and by Van Buren (1986). The theoretical results are combined with curve-of-growth analyses of Copernicus and IUE data to yield a list of recommended Si II oscillator strengths consistent with the errors in both theoretical and observational analyses. These f-values have been used (Van Steenberg and Shull) for a Galactic survey of interstellar silicon abundances with the International Ultraviolet Explorer satellite.

Luo, Ding↗
NASA NTRS1989

Kinematic evidence for a relativistic Keplerian disk - Arp 102B

Line profiles were calculated for a Keplerian disk with allowance made for relativistic effects. Excellent agreement was found between the resulting double peaked asymmetric profiles and the H-alpha line of Arp 102B; this yielded an accurate determination of several disk parameters. It is believed that the line profile of Arp 102B shows the most convincing direct kinematic evidence for rotation in any AGN.

Chen, Kaiyou↗
NASA NTRS1989

X-ray spectroscopy of the ultrasoft transient 4U 1543 - 47

The X-ray transient 4U 1543 - 47 was observed in August 1983 by the Exosat observatory near the maximum of an outburst. The X-ray spectrum was measured using a gas scintillation proportional counter (GSPC) and a transmission grating spectrometer (TGS). A broad (FWHM about 2.7 keV) line at 5.9 keV is detected in the GSPC, which is interpreted as a redshifted and broadened iron K-alpha line. The line broadening and redshift may arise from either Compton scattering in a cool plasma with small optical depth and/or from Droppler and relativistic effects in the vicinity of compact object. The spectrum below 2 keV, obtained with the TGS, shows evidence for a broad emission feature at 0.74 keV, which may be an iron L-transition complex. However, such an emission feature could be an artifact caused by an anomalously low interstellar absorption by neutral oxygen. The contimuum emission is extremely soft and is well described by an unsaturated Comptonized spectrum from very cool plasma (kT = 0.84 keV) with large scattering depth.

Van Der Woerd, H.↗