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At least 235 records · Page 13
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NASA NTRS1984

Theoretical study of electron correlation effects in transition metal dimers

Introduction of partially localized orbitals is shown to reduce the number of terms needed to describe the bonding in transition metal clusters. Using this formalism, it is possible to compute the various intra- and inter-atomic electron correlation contributions to the bond energy. Calculations demonstrate the relative importance of several kinds of electron correlation terms involving the 3p, 3d, and 4s electrons. Improved interaction potentials are obtained for the dimers V(2) and Cr(2) when additional correlation is added to the CAS SCF results of Walch, Bauschlicher, Roos, and Nelin (1983).

Das, G. P.↗
NASA NTRS1985

The nature of Weinberger-12

From IUE spectra of its central star, it is concluded that Weinberger-12 is a small H II region, and not a planetary nebula. The star is substantially reddened with a color excess of 0.75 m, is most likely a B0.5-B1 giant or subgiant about three kpc distant, and possibly belongs to the Cas OB2 association.

Kaler, J. B.↗
NASA NTRS1983

The Correlation of Structural, Chemical, and Electronic Properties of Small Metal Particles and Their Alloys

The low pressure interaction of CO with small Ru particles supported on ultrahigh vacuum (UHV) cleaved mica was studied using flash thermal desorption, Auger electron microscopy, transmission electron microscopy, and transmission electron diffraction. Average particle sizes for these experiments varied between 1.2 and 16 nm. A careful search for CO decomposition on the Ru particles revealed no evidence of dissociaiton over a temperature range and pressure range of 300 to 550 C and 10 to the minus 11th power to 10 to the minus 6th millibar, respectively. Cas and heat treatments caused significant morphological changes and dispersion in the Ru particles, which affected CO desorptiom These effects were dependent on the particle size.

Source record↗
NASA NTRS1985

The hydrocarbon ring C3H2 is ubiquitous in the Galaxy

The discovery of a strong microwave (1.6 cm-wavelength) spectral line, the carrier of which is common and widespread throughout the Galaxy is reported. A survey of a large number of sources shows that the line appears in emission in cold dust clouds, in absorption in the direction of the Galactic center, and exhibits complex profiles toward H II regions. Toward Cas A and distant H II regions, intervening 'spiral arm' clouds produce absorption. For almost all cases, the absorption features show a striking 1:1 radial velocity correspondence with those seen, e.g., in H2CO spectra of the same objects. The data indicate that the line arises between low-lying energy states of a rather polar molecule. Recent work by Thaddeus, Vrtilek, and Gottlieb (1985) incorporating the present data, shows that the line in question is the 1(10)-1(01) transition of the small hydrocarbon ring C3H2.

Matthews, H. E.↗
NASA NTRS1985

The infrared characteristics of circumstellar silicate grains

A theoretical study of the infrared emission from circumstellar shells around late-type giants is made, with the aim of deriving the infrared characteristics of the silicate grains condensing in these shells. A large grid of models has been compared with observations of optically visible Miras, IRC sources and OH/IR stars. From fitting the observed relation between the color temperature and the strength of the 10-micron feature, it is concluded that the ratio of the 3.5 to 10-micron absorption efficiencies of the dust is about 0.25, a factor of 2 less than a previous determination. Detailed modeling of the 2 to 13-micron spectrum of OH 26.5 + 0.6, IRC + 10011 and R Cas yielded a similar ratio. These detailed models also show that the shape of the 10-micron feature, particularly around 8 and 13 microns, varies from source to source. The derived 10-micron feature is narrower for larger dust column densities. These observed differences in the intrinsic shape of the 10-micron feature are not due to differences in size of the condensing particles. Probably they are related to structural or compositional differences in the condensing silicates.

Schutte, W.↗
NASA NTRS1985

Discovery of fast-moving oxygen filaments in Puppis A

A number of faint filaments in the Puppis A supernova remnant have been found to have spectra with strong oxygen lines, extremely weak Balmer lines, and radial velocities greater than 1500 km/s. These are very different from the bright filaments, which are nitrogen-rich and have velocities less than 300 km/s. The newly discovered filaments are spectroscopically similar to those found in young, oxygen-rich remnants, as typified by the fast-moving knots in Cas A. These Puppis A filaments are interpreted as knots of oxygen-rich supernova ejecta which remain relatively uncontaminated by interstellar material, despite the probable age of Puppis A of several thousand years. Spectra of the newly discovered filaments show, in addition to strong forbidden lines of O I, O II, and O III, permitted lines of O I: 7774, 8446 A. The permitted lines are attributed to recombination of O(+), and their strength relative to H is used to estimate that the O:H mass ratio is about 30.

Winkler, P. F.↗
NASA NTRS1985

Search for a shock wave around the Crab Nebula

The region surrounding the Crab Nebula is searched for the existence of a shock wave with the imaging instruments of the Einstein Observatory. The search is complicated by the scattering of nebula and pulsar X-rays from the imperfectly polished surfaces of the telescope mirror, as well as from interstellar grains along the line of sight. Both of these effects lead to the appearance of X-ray emission, in the form of an X-ray halo, beyond the boundaries of the nebula filaments. It is shown that the size, shape, and intensity of the halo around the Crab Nebula, above the contribution of mirror scattering, is consistent with what is expected from the scattering from interstellar grains. The upper limit on the X-ray emission from a shock wave is about 1 percent of the total 0.5-4 keV luminosity of the Crab, or about 2 x 10 to the 35th ergs/sec (assuming a distance of 2.2 kpc). This figure applies to a shell whose angular radius is 9 arcminutes. The upper limit is smaller (larger) for a shell of larger (smaller) size. This upper limit is an order of magnitude or more below the flux of Cas A, Tycho, and Kepler SNRs, which are 2 to 3 times younger, but it is still above that of SN 1006.

Mauche, C. W.↗
NASA NTRS1985

The effect of bond functions on dissociation energies

The procedure employing bond functions recently suggested by Wright and Buenker has been applied to the N2 X 1 Sigma g + potential curve within the CAS SCF + MRSD CI treatment of electron correlation. The basis set used herein is identical to that employed by these authors in their SCF + CI calculations. The De and and the shape of the resulting potential curve, as judged by the computed vibrational levels, is not so accurate as would be expected from the results reported by Wright and Buenker (1984). The results indicate that using the CI superposition errors associated with bond functions to cancel basis set incompleteness depends on the treatment of the electron correlation.

Bauschlicher, C. W., Jr.↗
NASA NTRS1986

IRAS observations of binaries with compact objects

The infrared emission data, obtained on 260 binary systems by the all-sky IRAS survey in wavelengths between 12 and 100 microns, are reported. Of all the 260 sources, which contained compact objects including white dwarfs, neutron stars, or possibly black holes, only 32 contained detectable IR radiation. The X-ray emitting Be-type stars (gamma-Cas and X Per) were found to have their energy flux proportional to frequency in the range of the log nu values of 12.7-14.7. However, the GS304-1 flux distribution is unique, in that its flux rises by several orders of magnitude as the wavelength changes from 4000 A to 60 microns. A static dust cloud was detected, with a radius of about 1 AU, which has formed around the classical nova RR Pic since its 1925 eruption. The post-eruption far-IR light curve of a classical nova provides strong evidence for IR emissions from both dust grains formed during the eruption and dust grains existing from previous eruptions.

Schaefer, B. E.↗
NASA NTRS1986

C3H2 observations as a diagnostic probe for molecular clouds

Recently the three-membered ring molecule, cyclopropenylidene, C3H2, has been identified in the laboratory and detected in molecular clouds by Thaddeus, Vrtilek and Gottlieb (1985). This molecule is wide-spread throughout the Galaxy and has been detected in 25 separate sources including cold dust clouds, circumstellar envelopes, HII regions, and the spiral arms observed against the Cas supernova remnant. In order to evaluate the potential of C3H2 as a diagnostic probe for molecular clouds, and to attempt to identify the most useful transitions, statistical equilibrium calculations were carried out for the lowest 24 levels of the ortho species and the lowest 10 levels of the para species. Many of the sources observed by Matthews and Irvine (1985) show evidence of being optically thick in the 1(10)-1(01) line. Consequently, the effects of radiative trapping should be incorporated into the equilibrium calculations. This was done using the Large Velocity Gradient approximation for a spherical cloud of uniform density. Some results of the calculations for T(K)=10K are given. Figures are presented which show contours of the logarithm of the ratio of peak line brightness temperatures for ortho-para pairs of lines at similar frequencies. It appears that the widespread nature of C3H2, the relatively large strength of its spectral lines, and their sensitivity to density and molecular abundance combine to make this a useful molecule for probing physical conditions in molecular clouds. The 1(10)-1(01) and 2(20)-2(11) K-band lines may be especially useful in this regard because of the ease with which they are observed and their unusual density-dependent emission/absorption properties.

Avery, L. W.↗
NASA NTRS1986

The clumpy circumstellar medium around young supernova remnants

Each of the youngest supernova remnants known in the Milky Way, Cas A, Kepler's SNR, and Tycho's SNR, shows a different morphological structure caused by different conditions in the progenitor stars and their surroundings. In all three cases, however, the observed shells have a thickness of about 1/4 the radius, a sharp outer edge, and significant brightness irregularities. These features require that the circumstellar medium be highly clumped. To investigate the phenomenon, models of the expansion have been constructed using a one-dimensional spherical hydrodynamic code. As a supernova shock moves down the external density gradient of the star, material behind the shock begins to go into free expansion. Then as surrounding material is encountered a reverse shock moving back into the ejectum will be formed. Until the expansion has swept up about eight times the ejected mass when the situation can be considered as a point explosion in its surroundings, the dynamics are controlled by conditions between the shocks. The region is also where the synchrotron radio emission from relativistic electrons trapped in magnetic fields arises. Initial particles and fields are accelerated and amplified by eddy motion at the interface between the ejected and swept-up material and at the boundaries of clumps. Polarimetry shows that these SNR have a net radial orientation of their magnetic fields apparently from stretching by Rayleigh-Taylor instabilities at the contact surfaces. Without clumps the observed shell is much too narrow and steep on the inside.

Dickel, J. R.↗
NASA NTRS1987

Stability boundaries for command augmentation systems

The Stability Augmentation System (SAS) is a special case of the Command Augmentation System (CAS). Control saturation imposes bounds on achievable commands. The state equilibrium depends only on the open loop dynamics and control deflection. The control magnitude to achieve a desired command equilibrium is independent of the feedback gain. A feedback controller provides the desired response, maintains the system equilibrium under disturbances, but it does not affect the equilibrium values of states and control. The saturation boundaries change with commands, but the location of the equilibrium points in the saturated region remains unchanged. Nonzero command vectors yield saturation boundaries that are asymmetric with respect to the state equilibrium. Except for the saddle point case with MCE control law, the stability boundaries change with commands. For the cases of saddle point and unstable nodes, the region of stability decreases with increasing command magnitudes.

Shrivastava, P. C.↗
NASA NTRS1987

Potential surfaces for O atom-polymer reactions

Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with organic compounds. Polyethylene (CH2)n has been chosen as the model system to study the interactions of O(3P) and O(1D) atoms with polymers. In particular, H abstraction is investigated and polyethylene is represented by a C3 (propane) oligomeric model. The gradient method, as implemented in the GRADSCF package of programs, is used to determine the geometries and energies of products and reactants. The saddle point, barrier geometry is determined by minimizing the squares of the gradients of the potential with respect to the internal coordinates. To correctly describe the change in bonding during the reaction at least a two configuration MCSCF (multiconfiguration self consistent field) or GVB (generalized valence bond) wave function has to be used. Basis sets include standard Pople and Dunning sets, however, increased with polarization functions and diffuse p functions on both the C and O atoms. The latter is important due to the O(-) character of the wave function at the saddle point and products. Normal modes and vibrational energy levels are given for the reactants, saddle points and products. Finally, quantitative energetics are obtained by implementing a small CAS (complete active space) approach followed by limited configuration interaction (CI) calculations. Comparisons are made with available experimental data.

Laskowski, B. C.↗
NASA NTRS1986

On the uniqueness of the constrained space orbital variation (CSOV) technique

Several CSOV analyses are performed for the 1Sigma(+) state of NiCO, and it is shown that the importance of the CO sigma donation, Ni pi back donation, and interunit polarizations are virtually independent of the order of the CSOV steps, provided that the open-shell 3d sigma and 4s Ni orbitals are orthogonalized to the CO. This order of orthogonalization is consistent with the polarization of the Ni observed in the unconstrained SCF wavefunction. If instead the CO is orthogonalized to the open-shell Ni orbitals, the frozen orbital repulsion and entire CSOV analysis becomes unphysical. A comparison of the SCF and CAS SCF descriptions for the NiCO 1Sigma(+) state shows the importance of the s to d promotion and sd hybridization in reducing the repulsion and increasing the Ni to CO pi bonding. For LiF, CSOV analyses starting from both the neutral and ionic asymptotes show the bonding to be predominantly Li(+) - F(-). These examples show the uniqueness of the CSOV decomposition.

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

Observations of infrared emission from a fast-moving knot in Cassiopeia A

Broadband (10 microns) and spectroscopic (8.99, 10.52 and 12.81 microns) scans were made of the metal-rich knots in Cas A using instrumentation at the NASA IR Telescope Facility. The observations were performed to distinguish between thermal continuum emission and other features of the metal-rich knots. A faint, forbidden Si IV line was detected, and upper limits were set on the forbidden Ar III and forbidden Ne II emissions, which are now expected to be completely due to lines that may be accessible to the 12 microns sensor on the IRAS. The implications of the measurements for the interpretation of broadband data on metal-rich remnants are discussed.

Dinerstein, Harriet L.↗
NASA NTRS1987

Theoretical D(0) for NH(X3Sigma-)

A value of 3.37 + or - 0.03 eV is recommended for the D(0) of the X3Sigma(-) state of NH. The value of 3.34 eV computed directly from CAS SCF/MRSD CI calculations in a (5s4p3d2f1g/4s3p2d) contracted Gaussian basis has been corrected for basis set incompleteness based on analogous calculations on CH and OH where D(0) is accurately known. Equivalent full CI calculations on the ground states of CH, NH and OH in a (4s3p2d/2s1p) basis provide strong support for the 0.03 eV extrapolation of the D(0) for NH.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1987

Nonvariability of the radial velocity of Eta Cassiopeiae A

Twenty-eight measurements of the radial velocity of the G0 V star Eta Cas A on 14 nights between December 11, 1986, and February 19, 1987 UT (inclusive) were made with an uncertainty per observation between + or - 10 and + or - 20 m/s. The velocity of the star never exceeded 30 m/s from the mean, even though the star was monitored on three occasions for three consecutive nights. The standard deviation of all 28 measurements is + or - 13.7 m/s.

Mcmillan, Robert S.↗