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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Concerted hydrogen atom exchange between three HF molecules

We have investigated the termolecular reaction involving concerted hydrogen exchange between three HF molecules, with particular emphasis on the effects of correlation at the various stationary points along the reaction. Using an extended basis, we have located the geometries of the stable hydrogen-bonded trimer, which is of C(sub 3h) symmetry, and the transition state for hydrogen exchange, which is of D(sub 3h) symmetry. The energies of the exchange reation were then evaluated at the correlated level, using a large atomic natural orbital basis and correlating all valence electrons. Several correlation treatments were used, namely, configration interaction with single and double excitations, coupled-pair functional, and coupled-cluster methods. We are thus able to measure the effect of accounting for size-extensivity. Zero-point corrections to the correlated level energetics were determined using analytic second derivative techniques at the SCF level. Our best calculations, which include the effects of connected triple excitations in the coupled-cluster procedure, indicate that the trimer is bound by 9 +/- 1 kcal/mol relative to three separate monomers, in excellent agreement with previous estimates. The barrier to concerted hydrogen exchange is 15 kcal/mol above the trimer, or only 4.7 kcal/mol above three separated monomers. Thus the barrier to hydrogen exchange between HF molecules via this termolecular process is very low.

Komornicki, Andrew↗
NASA NTRS1996

Reducing Tilt-Related Errors Of Inductive Proximity Sensors

Simple modification of inductive proximity sensor nearly eliminates tilt-related readout error occurring when sensor used to measure thickness of dielectric layer on metal substrate (e.g., to measure thickness of insulating blanket on boiler). Sensor indicates true thickness when equipped with hemispherical contact knob ensuring correct zero-offset distance at measurement location.

Cotty, Glenn M., Jr.↗
NASA NTRS1994

Flatfielding and photometric accuracy of the first Hubble Space Telescope Wide Field Camera

Long exposures with the original Hubble Space Telescope (HST) Wide Field Camera (WFC) through the F555W and F785LP filters show gradients in the background following standard pipeline calibration. We show that these gradients also appear in stellar photometry, and thus must be predominantly the result of inaccurate flatfielding at a level of 10 to 20%. Color errors may be even larger. Applying corrections to the flatfield frames based on the background structure leads to an improved accuracy of approximately 4% for single-measurement photometry within a single CCD chip, compared to the approximately 10% accuracy suggested by previous studies. We have reanalyzed the F555W and F785LP calibration photometry to derive zero points appropriate for corrected data; these new zero points have internal consistency at a level of approximately 1.2%, based on comparison between the chip-to-chip offsets and the sky levels observed in corrected images. This indicates that relative photometry approaching 1 to 2% is achievable with the WFC. The new zero point values for corrected data are 22.90, 23.04, 23.04, and 22.96 (F555W), and 21.56, 21.64, 21.44, and 21.47 (F785LP) for chips WF1-WF4, respectively. Comparison is made with other zero points, and the applicability of 'delta flats' is briefly discussed.

Phillips, Andrew C.↗
NASA NTRS1992

Photometric calibration of NGS/POSS and ESO/SRC plates using the NOAO PDS measuring engine. I - Stellar photometry

The PDS/Monet measuring engine at the National Optical Astronomy Observatory was used to obtain photometry of nearly 10,000 stars on the NGS/POSS and 2000 stars on the ESO/SRC Survey glass plates. These measurements have been used to show that global transformation functions exist that allow calibration of stellar photometry from any blue or red plate to equivalent Johnson B and Cousins R photoelectric magnitudes. The four transformation functions appropriate for the POSS O and E and ESO/SRC J and R plates were characterized, and it was found that, within the measurement uncertainties, they vary from plate to plate only by photometric zero-point offsets. A method is described to correct for the zero-point shifts and to obtain calibrated B and R photometry of stellar sources to an average accuracy of 0.3-0.4 mag within the range R between values of 8 and 19.5 for red plates in both surveys, B between values of 9 and 20.5 on POSS blue plates, and B between values of 10 and 20.5 on ESO/SRC blue plates. This calibration procedure makes it possible to obtain rapid photometry of very large numbers of stellar sources.

Cutri, Roc M.↗
NASA NTRS1995

Nonlinear system guidance in the presence of transmission zero dynamics

An iterative procedure is proposed for computing the commanded state trajectories and controls that guide a possibly multiaxis, time-varying, nonlinear system with transmission zero dynamics through a given arbitrary sequence of control points. The procedure is initialized by the system inverse with the transmission zero effects nulled out. Then the 'steady state' solution of the perturbation model with the transmission zero dynamics intact is computed and used to correct the initial zero-free solution. Both time domain and frequency domain methods are presented for computing the steady state solutions of the possibly nonminimum phase transmission zero dynamics. The procedure is illustrated by means of linear and nonlinear examples.

Meyer, G.↗
NASA NTRS2000

The Charge Transfer Efficiency and Calibration of WFPC2

A new determination of WFPC2 photometric corrections is presented, using HSTphot reduction of the WFPC2 Omega Centauri and NGC 2419 observations from January 1994 through March 2000 and a comparison with ground-based photometry. No evidence is seen for any position-independent photometric offsets (the "long-short anomaly"); all systematic errors appear to be corrected with the CTE and zero point solution. The CTE loss time dependence is determined to be very significant in the Y direction, causing time-independent CTE solutions to be valid only for a small range of times. On average, the present solution produces corrections similar to Whitmore, Heyer, & Casertano, although with an improved functional form that produces less scatter in the residuals and determined with roughly a year of additional data. In addition to the CTE loss characterization, zero point corrections are also determined as functions of chip, gain, filter, and temperature. Of interest, there are chip-to-chip differences of order 0.01 - 0.02 magnitudes relative to the Holtzman et al. calibrations, and the present study provides empirical zero point determinations for the non-standard filters such as the frequently-used F450W, F606W, and F702W.

Dolphin, Andrew E.↗
NASA NTRS1996

An ab initio benchmark study of the H + CO --> HCO reaction

The H + CO --> HCO reaction has been characterized with correlation consistent basis sets at five levels of theory in order to benchmark the sensitivities of the barrier height and reaction ergicity to the one-electron and n-electron expansions of the electronic wave function. Single and multireference methods are compared and contrasted. The coupled cluster method RCCSD(T) was found to be in very good agreement with Davidson-corrected internally-contracted multireference configuration interaction (MRCI+Q). Second-order Moller-Plesset perturbation theory (MP2) was also employed. The estimated complete basis set (CBS) limits for the barrier height (in kcal/mol) for the five methods, including harmonic zero-point energy corrections, are MP2, 4.66; RCCSD, 4.78; RCCSD(T), 4.15; MRCI, 5.10; and MRCI+Q, 4.07. Similarly, the estimated CBS limits for the ergicity of the reaction are: MP2, -17.99; RCCSD, -13.34; RCCSD(T), -13.79; MRCI, -11.46; and MRCI+Q, -13.70. Additional basis set explorations for the RCCSD(T) method demonstrate that aug-cc-pVTZ sets, even with some functions removed, are sufficient to reproduce the CBS limits to within 0.1-0.3 kcal/mol.

NASA Discipline Exobiology↗
NASA NTRS1975

A collection of articles on S/X-band experiment zero delay ranging tests, volume 1

Articles are presented which are concerned with the development of special test equipment and a dual-frequency zero delay device (ZDD) that were required for range tests and the measurement of ground station delays for the Mariner-Venus-Mercury 1973 S/X-band experiment. Test data obtained at DSS 14 after installation of the ZDD on the 64-m antenna are given. It is shown that large variations of range were observed as a function of antenna elevation angle and were sensitive to antenna location. A ranging calibration configuration that was subsequently developed and a technique for determining the appropriate Z-correction are described. Zero delay test data at DSS 14 during the Mariner 10 Venus-Mercury-Encounter periods (1974 days 12-150) are presented. The theoretical analysis and experimental verifications are included of the effects of multipath and effects of discontinuities on range delay measurements. A movable subreflector technique and the multipath theory were used to isolate principal multipath errors on the 64-m antenna and to enable a more accurate determination of the actual ground station range delay.

Otoshi, T. Y.↗
NASA NTRS1985

Multigrid method for nearly singular and slightly indefinite problems

This paper deals with nearly singular, possibly indefinite problems for which the usual multigrid solvers converge very slowly or even diverge. The main difficulty is related to some badly approximated smooth functions which correspond to eigenfunctions with nearly zero eigenvalues. A correction to the usual coarse-grid equations is derived, both in the correction scheme and in the full approximation scheme. The performance of the new algorithm using this correction is essentially as that of usual multigrid for definite problems.

Brandt, A.↗
NASA NTRS1986

Multigrid method for nearly singular and slightly indefinite problems

This paper deals with nearly singular, possibly indefinite problems for which the usual multigrid solvers converge very slowly or even diverge. The main difficulty is related to some badly approximated smooth functions which correspond to eigenfunctions with nearly zero eigenvalues. A correction to the usual coarse-grid equations is derived, both in the correction scheme and in the full approximation scheme. The performance of the new algorithm using this correction is essentially as that of usual multigrid for definite problems.

Brandt, A.↗
NASA NTRS1991

The structure and energetics of the HCN-HNC transition state

The optimum geometries and quadratic force constants of HCN, HNC and the transition state connecting them have been determined at the single- and double-excitation coupled-cluster (CCSD) and CCSD(T) levels of theory. Energy differences were evaluated using the CCSD and CCSD(T) methods in conjunction with large atomic natural orbital basis sets containing g-type basis functions on the heavy atoms and f-type functions on hydrogen. The most reliable structure obtained for the transition state has bond distances of 1.194, 1.188, and 1.389 A for r(CN), r(CH), and r(NH), respectively. Including a correction for zero-point vibrational energies, the transition state is predicted to be 44.6 + or - 1.0 kcal/mol above the HCN isomer, while HNC is predicted to be 14.4 + or - 1.0 kcal/mol above HCN. The latter value is in excellent agreement with the most recent experimental determination (14.8 + or - 2.0 kcal/mol).

Lee, Timothy J.↗
NASA NTRS1991

The energy separation between the classical and nonclassical isomers of protonated acetylene - An extensive study in one- and n-particle space saturation

The energy separation between the classical and nonclassical forms of protonated acetylene has been reinvestigated in light of the recent experimentally deduced lower bound to this value of 6.0 kcal/mol. The objective of the present study is to use state-of-the-art ab initio quantum mechanical methods to establish this energy difference to within chemical accuracy (i.e., about 1 kcal/mol). The one-particle basis sets include up to g-type functions and the electron correlation methods include single and double excitation coupled-cluster (CCSD), the CCSD(T) extension, multireference configuration interaction, and the averaged coupled-pair functional methods. A correction for zero-point vibrational energies has also been included, yielding a best estimate for the energy difference between the classical and nonclassical forms of 3.7 + or - 1.3 kcal/mol.

Lindh, Roland↗
NASA NTRS1993

Theoretical characterization of the reaction NH2 + O yields products

The potential energy surface for NH2+O has been characterized using complete active space self-consistent field (CASSCF)/derivative calculations to determine stationary point geometries and frequencies followed by internally contracted configuration interaction (ICCI) calculations to determine the energetics. The calculations predict a NO bond strength of 85.8 kcal/mol for NH2O. The barrier for isomerization of NH2O to trans-HNOH is predicted to be 48.0 kcal/mol and the barriers for H+HNO forming NH2O and NHOH are predicted to be 2.1 and 8.3 kcal/mol, respectively (all corrected for zero-point energy). The computed heats of formation for NH2O and cis- and trans-HNOH are in good agreement with the present results. The barrier for H + HNO yields H2 + NO is computed to be about 0.3 kcal/mol.

Walch, Stephen P.↗
NASA NTRS1997

A correlated ab initio study of the A2 pi <-- X2 sigma+ transition in MgCCH

The A2 pi <-- X2 sigma+ transition in MgCCH was studied with correlation consistent basis sets and single- and multireference correlation methods. The A2 pi excited state was characterized in detail; the x2 sigma+ ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of +162 cm-1 shifts the RCCSD(T) value to 22830 cm-1, in good agreement with the experimental result of 22807 cm-1.

Non-NASA Center↗
NASA NTRS2005

Using Microwave and Infrared Radiances from Off-Nadir Pixels: Application of Radiative Transfer to Slanted Line-of-Sight and Comparisons with NASA EOS Aqua Data

The passive infrared and microwave nadir sounders such as (A)TOVS observe the atmosphere from a polar orbit by directing their scan pointed at the ground up to about 49 degrees from nadir. Except for the pixels located right on the satellite ground track, the radiance measurements collected by these instruments characterize hence atmospheric emission paths which are slanted with respect to the zenithal direction at the ground. At the outer swath edges, the deviations from nadir reach about 60 degrees in terms of Satellite Zenith Angle (SZA). The radiative transfer codes used in operational Numerical Weather Prediction applications make the appropriate corrections to account for the extra path induced by the non-zero SZA. However, no corrections are made to account for the fact that the atmospheric profiles along the slanted line-of-sight (LOS) are different from the vertical because of horizontal gradients in the atmosphere. Using NASA EOS Aqua satellite's orbits, zenith and azimuth angles, as well as three-dimensional fields of temperature, water vapor, and ozone produced by the NASA Global Modeling and Assimilation Office, we extracted slanted atmospheric profiles for actual soundings performed by the AIRS and AMSU-A instruments onboard EOS Aqua. We will present the results of our study comparing the calculated brightness temperatures along slanted LOS and vertical LOS with AIRS and AMSU-A observations.

Poli, Paul↗
NASA NTRS2011

The Carnegie Hubble Program

We present an overview of and preliminary results from an ongoing comprehensive program that has a goal of determining the Hubble constant to a systematic accuracy of 2%. As part of this program, we are currently obtaining 3.6 micron data using the Infrared Array Camera (IRAC) on Spitzer, and the program is designed to include JWST in the future. We demonstrate that the mid-infrared period-luminosity relation for Cepheids at 3.6 microns is the most accurate means of measuring Cepheid distances to date. At 3.6 microns, it is possible to minimize the known remaining systematic uncertainties in the Cepheid extragalactic distance scale. We discuss the advantages of 3.6 micron observations in minimizing systematic effects in the Cepheid calibration of the Hubble constant including the absolute zero point, extinction corrections, and the effects of metallicity on the colors and magnitudes of Cepheids. We are undertaking three independent tests of the sensitivity of the mid-IR Cepheid Leavitt Law to metallicity, which when combined will allow a robust constraint on the effect. Finally, we are providing a new mid-IR Tully-Fisher relation for spiral galaxies.

Freedman, Wendy L.↗
NASA NTRS1973

Sampling command generator corrects for noise and dropouts in recorded data

Generator measures period between zero crossings of reference signal and accepts as correct timing points only those zero crossings which occur acceptably close to nominal time predicted from last accepted command. Unidirectional crossover points are used exclusively so errors from analog nonsymmetry of crossover detector are avoided.

Anderson, T. O.↗