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At least 289 records · Page 16
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NASA NTRS1997

Oscillator Strengths for Fine-Structure Transitions in S III

Oscillator strengths and transition probabilities for transitions among the fine-structure levels of the terms belonging to the 3s(sup 2)3p(sup 2), 3s3p(sup 3), 3s(sup 2)3p3d, 3s(sup 2)3p4s, 3s(sup 2)3p4p, and 3s(sup 2)3p4d configurations of S III are calculated using extensive configuration-interaction wave functions. The relativistic effects in intermediate coupling are incorporated by means of the Breit-Pauli Hamiltonian. Small adjustments to the diagonal elements of the Hamiltonian matrices have been made so that the energy splittings are as close as possible to the experimental values. The present results are compared with other available calculations and experiments.

Tayal, S. S.↗
NASA NTRS1999

Interpreting Broad Double-Peaked Emission Lines in Active Galactic Nuclei

The principal objectives of this project were to probe the inner regions of active galactic nuclei and to test general relativity in the strong-field limit. The approach takes advantage of broad atomic line emission observed from material deep in the potential well of an active galactic nucleus which contains key information as to the physics of the system. Line profiles in a wide range of wavebands from optical to X-ray have provided compelling evidence of the existence of a relativistic accretion disk around a supermassive black hole in a number of galaxies. The simplest model posits a geometrically thin disk in Keplerian orbit, with general relativistic effects in evidence. This model is the point of departure for the proposed work. We developed a high-performance numerical code to calculate photon trajectories in a Schwarzschild or Kerr metric and implemented it on parallel supercomputers. This code includes a general purpose ray tracer that calculates line profiles, light curves, and other observable quantities for a wide variety of emitter configurations. The versatility comes from the fact that the ray tracing algorithm does not depend on any symmetries regarding emitter locations. The speed comes from parallel implementation which enables us to sample hitherto unattainable volumes of disk model parameter space. During the period 1 March 1997 through 28 February 1998, two papers, supported in whole or in part by this grant, were published in refereed journals. They are reproduced in their entirety in the next two sections of this report.

Halpern, Jules↗
NASA NTRS1990

An Ab Initio Study of the Low-Lying Doublet States of AgO and AgS

Spectroscopic constants (D(sub o), r(sub e), mu(sub e), T(sub e)) are determined for the doublet states of AgO and AgS below approx. = 30000/cm. Large valence basis sets are employed in conjunction with relativistic effective core potentials (RECPs). Electron correlation is included using the modified coupled-pair functional (MCPF) and multireference configuration interaction (MRCI) methods. The A(sup 2)Sigma(sup +) - X(sup 2)Pi band system is found to occur in the near infrared (approx. = 9000/cm) and to be relatively weak with a radiative lifetime of 900 microns for A(sup 2)Sigma(sup +) (upsilon = 0). The weakly bound C(sup 2)Pi state (our notation), the upper state of the blue system, is found to require high levels of theoretical treatment to determine a quantitatively accurate potential. The red system is assigned as a transition from the C(sup 2)Pi state to the previously unobserved A(sup 2)Sigma(sup +) state. Several additional transitions are identified that should be detectable experimentally. A more limited study is performed for the vertical excitation spectrum of AgS. In addition, a detailed all-electron study of the X(sup 2)Pi and A(sup 2)Sigma(sup +) states of AgO is carried out using large atomic natural orbital (ANO) basis sets. Our best calculated D(sub o) value for AgO is significantly less than the experimental value, which suggests that there may be some systematic error in the experimental determination.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1999

Exploration of the Saturnian System with Cassini Radio Science

The ongoing Galileo mission has provided many new insights into the Jovian system. Among them are new discoveries from the Radio Science investigations , including multiple measurements of the Jovian ionosphere, the ionospheres and plasma environments of Io, Europa, Ganymede, and Callisto, and the internal structure of the Galilean satellites. The Cassini spacecraft, which will be placed in orbit about Saturn in 2004, will conduct Radio Science investigations of many aspects of the Saturnian system with a radio instrument of unprecedented stability and versatility. It will use radio links at three wavelengths : S-band(13 cm), X-band (3.5 cm), and Ka-band (1 cm) to probe the atmospheres and ionospheres of Saturn and Titan and Saturn's rings by means of radio occultations, and to measure the masses and gravity fields of Saturn, Titan, and selected icy satellites by precision tracking. In addition, the stability of the radio instrument will be utilized to conduct a search for gravitational waves during solar oppositions, and to precisely measure general relativistic effects during solar conjunctions during the interplanetary cruise prior to arrival at Saturn.

Kliore, Arvydas J.↗
NASA NTRS1999

Bond Dissociation Energies of the Tungsten Fluorides and Their Singly-Charged Ions: A Density Functional Survey

The dissociation of WF6 and the related singly-charged cations and anions into the lower fluorides and fluorine atoms has been investigated theoretically using density functional theory (B3LYP) and relativistic effective core potentials, with estimates of spin-orbit effects included using a simple model. The inclusion of spin-orbit is essential for a correct description of the thermochemistry. The total atomization energy of the neutral and anionic WF6 is reproduced to within 25 kcal/mol, but comparison of individual bond dissociation energies with available experimental data shows discrepancies of up to 10 kcal/mol. The results are nevertheless useful to help resolve discrepancies in experimental data and provide estimates of missing data.

Dyall, Kenneth G.↗
NASA NTRS2000

Some Thermodynamic Considerations on the Physical and Quantum Nature of Space and Time

It is suggested that the Planck h = m(sub k)c Lambda(sub k) and the Boltzmann k = m(sub k)c nu(sub k)Constants have stochastic foundation. It is further suggested that a body of fluid at equilibrium is composed of a spectrum of molecular clusters (energy levels) the size of which are governed by the Maxwell-Boltzmann distribution function. Brownian motions are attributed to equilibrium between suspensions and molecular clusters. Atomic (molecular) transition between different size atomic- (molecular-) clusters (energy levels) is shown to result in emission/absorption of energy in accordance with Bohr's theory of atomic spectra. Physical space is identified as a tachyonic fluid that is Dirac's stochastic ether or de Broglie's hidden thermostat. Compressibility of physical space, in accordance with Planck's compressible ether, is shown to result in the Lorentz-Fitzgerald contraction, thus providing a causal explanation of relativistic effect in accordance with the perceptions of Poincare and Lorentz. The invariant Schrodinger equation is derived from the invariant Bernoulli equation for incompressible potential flow. Following Heisenberg a temporal uncertainty relation is introduced as Delta(nu(sub Beta)) Delta(Rho(sub Beta)) > = k.

Sohrab, Siavash H.↗
NASA NTRS1998

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2001

Towards Accurate Ab Initio Predictions of the Spectrum of Methane

We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

Schwenke, David W.↗
NASA NTRS2002

Probing the Masses of the PSR JO621+1002 Binary System Through Relativistic Apsidal Motion

Orbital, spin and astrometric parameters of the millisecond pulsar PSR J0621+1002 have been determined through six years of timing observations at three radio telescopes. The chief result is a measurement of the rate of periastron advance, omega=0 deg.0116 +/-0 deg.0008/yr. Interpreted as a general relativistic effect, this implies the sum of the pulsar mass, m(1), and the companion mass, m(2), to be M=m(1)+m(2)= 2.81 +/-0.30 solar mass. The Keplerian parameters rule out certain combinations of m(1) and m(2), as does the non-detection of Shapiro delay in the pulse arrival times. These constraints, together with the assumption that the companion is a white dwarf, lead to the maximum likelihood values m(1)=1.69((sup +0.30)(sub -0.30)) solar mass and m(2)=0.98((sup +0.32)(sub -0.12) solar mass (68% confidence). The other major finding is that the pulsar experiences dramatic variability in its dispersion measure (DM), with gradients as steep as 0.013 pc/cu cm/yr. A structure function analysis of the DM variations uncovers spatial fluctuations in the interstellar electron density that cannot be fit to a single power law, unlike the Kolmogorov turbulent spectrum that has been seen in the direction of other pulsars. Other results from the timing analysis include the first measurements of the pulsar's proper motion, mu=3.5+/-0.3 mas/yr, and of its spin-down rate, dP/dt=4.7 x 10(exp -20), which, when corrected for kinematic biases and combined with the pulse period, P=28.8 ms, gives a characteristic age of 1.1 x 10(exp 10) yr and a surface magnetic field strength of 1.2 x 10 (exp 9) G.

Spaver, Eric M.↗
NASA NTRS1999

TiCl, TiH and TiH+ Bond Energies, a Test of a Correlation Consistent Ti Basis Set

Correlation consistent basis sets are developed for Ti atom. The polarization functions are optimized for the average of the 3F and 5F states. One series of correlation consistent basis sets is for 3d and 4s correlation, while the second series includes 3s and 3p correlation as well as 3d and 4s correlation. These basis sets are tested using the Ti 3F-5F separation and the dissociation energies of TiCl X4Phi, TiH X4Phi, and TiH(+) X3Phi. The CCSD(T) complete basis set limit values are determined by extrapolation. The Douglas Kroll approach is used to compute the scalar relativistic effect. Spin-orbit effects are taken from experiment and/or computed at the CASSCF level. The Ti 3F-5F separation is in excellent agreement with experiment, while the TiCl, TiH, and TiH(+) bond energies are in good agreement with experiment. Extrapolation with the valence basis set is consistent with other atoms, while including 3s and 3p correlation appears to make extrapolation.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1998

The Scalar Relativistic Contribution to Ga-Halide Bond Energies

The one-electron Douglas Kroll (DK) and perturbation theory (+R) approaches are used to compute the scalar relativistic contribution to the atomization energies of GaFn. These results are compared with the previous GaCln results. While the +R and DK results agree well for the GaCln atom nation energies, they differ for GaFn. The present work suggests that the DK approach is more accurate than the +R approach. In addition, the DK approach is less sensitive to the choice of basis set. The computed atomization energies of GaF2 and GaF3 are smaller than the somewhat uncertain experiments. It is suggested that additional calibration calculations for the scalar relativistic effects in GaF2 and GaF3 would be valuable.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1999

Accurate In Bond Energies

InXn atomization energies are computed for n = 1-3 and X = H, Cl, and CH3. The geometries and frequencies are determined using density functional theory. The atomization energies are computed at the coupled cluster level of theory. The complete basis set limit is obtained by extrapolation. The scalar relativistic effect is computed using the Douglas-Kroll approach. While the heats of formation for InH, InCl and InCl3 are in good agreement with experiment, the current results show that the experimental value for In(CH3)3 must be wrong.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2000

Soft X-Ray Emission Lines from a Relativistic Accretion Disk in MCG -6-30-15 and Mrk 766

XMM-Newton Reflection Grating Spectrometer (RGS) spectra of the Narrow Line Seyfert 1 galaxies MCG -6-30-15 and Mrk 766 are physically and spectroscopically inconsistent with standard models comprising a power-law continuum absorbed by either cold or ionized matter. We propose that the remarkably similar features detected in both objects in the 5 - 35 A band are H-like oxygen, nitrogen, and carbon emission lines, gravitation- ally redshifted and broadened by relativistic effects in the vicinity of a Kerr black hole. We discuss the implications of our interpretation, and demonstrate that the derived parameters can be physically self-consistent.

Branduardi-Raymont, G.↗
NASA NTRS2003

Avionics GPB Control System Analysis

Gravity Probe B is a Satellite being developed by Lockheed Martin under NASA contract through MSFC and managed by Stanford University. The goal of the satellite experiment is to test the accuracy of drift predictions made using Einstein s General Theory of Relativity. The drift in the direction of the spin axes of 4 highly precise quartz spherical gyroscopes induced by motion in the earth s gravitational field will be measured over a year s duration with the known, non-relativistic effects removed. The expected angles of drift for a one year period are approximately 6.6 arcsec for drift in the orbit plane called geodetic drift and 0.033 arcsec of drift normal to the orbit plane called frame dragging. The aerodynamic drag force on the GPB Satellite is compensated by a translation control system. It is pointed at a guide star and maintained in spin at a rate to be selected in the range 0.1 - 1 rpm. The purpose of our task is to update the TREETOPS GPB spacecraft simulation and to assist MSFC in assessing the affect of Helium slosh dynamics on spacecraft pointing performance.

Source record↗
NASA NTRS2004

The Evolution of the Accretion Disk Around 4U 1820-30 During a Superburst

Accretion from a disk onto a collapsed, relativistic star - a neutron star or black hole - is the mechanism widely believed to be responsible for the emission from compact X-ray binaries. Because of the extreme spatial resolution required, it is not yet possible to directly observe the evolution or dynamics of the inner parts of the accretion disk where general relativistic effects are dominant. Here, we use the bright X-ray emission from a superburst on the surface of the neutron star 4U 1820-30 as a spotlight to illuminate the disk surface. The X-rays cause iron atoms in the disk t o fluoresce, allowing a determination of the ionization state, covering factor and inner radius of the disk over the course of the burst. The time-resolved spectral fitting shows that the inner region of the disk is disrupted by the burst, possibly being heated into a thicker, more tenuous flow, before recovering its previous form in approximately 1000 s. This marks the first instance that the evolution of the inner regions of an accretion disk has been observed in real-time.

Ballantyne, D. R.↗
NASA NTRS2002

Inclination Angles of Black Hole X-Ray Binaries Manifest Strong Gravity around Black Holes

System inclination angles have been determined for about 15 X-ray binaries, in which stellar mass black holes are considered to exist. These inclination angles range between 25 degrees and 80 degrees, but peaked between 60-70 degrees. This peak is not explained in the frame work of Newtonian gravity. However, this peak is reproduced naturally if we model the observed X-ray radiations as being produced in the accretion disks very close to the black hole horizons, where the extremely strong general and special relativistic effects, caused by the extremely strong gravity near the black hole horizons, modify the local radiation significantly as the X-rays propagate to the remote observer. Therefore the peak of the inclination angle distribution provides evidence or strong gravity around stellar mass black holes.

Zhang, S. N.↗
NASA NTRS2002

Towards accurate ab initio predictions of the vibrational spectrum of methane

We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born-Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

Spectrophotometry, Infrared/methods↗
NASA NTRS2004

Pulsar Emission: Is It All Relative?

Thirty-five years after the discovery of pulsars, we still do not understand the fundamentals of their pulsed emission at any wavelength. The fact that even detailed pulse profiles cannot identlfy the origin of the emission in a magnetosphere that extends fiom the neutron star surface to plasma moving at relativistic speeds near the light cylinder compounds the problem. I will discuss the role of special and general relativistic effects on pulsar emission, fiom inertial frame-dragging near the stellar surface to aberration, time-of-flight and retardation of the magnetic field near the light cylinder. Understanding how these effects determine what we observe at different wavelengths is critical to unraveling the emission physics.

Harding, Alice K.↗