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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
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.↗
DOE OSTI2021

Influence of Hydrogen Isotopes on Vacancy Formation and Antisite Defect Diffusion in Palladium and Vanadium Metals

Density functional theory calculations are performed to study the interaction between hydrogen isotopes, vacancy, and antisite defects in Pd and V. Various defect configurations and defect-defect distances are systematically explored. Binding energies and migration energy barriers are calculated and tabulated. The study provides atomistic data for subsequent mesoscale simulations of tritium, vacancy, and antisite diffusion. In Pd, a strong binding is found between a vacancy and tritium (0.16 eV). This tritium binding increases the thermal concentration of vacancies by a factor of ~10 at 500 ?C. The increase in vacancy concentration enhances V antisite diffusion in Pd by a factor of ~6 at 500 ?C. The influence of tritium is even stronger in V, with a tritium and vacancy binding energy of 0.38 eV. Such a strong binding increases the thermal concentration of vacancies by a factor of ~300 at 500 ?C. The increase in vacancy concentration enhances Pd antisite diffusion in V by a factor of ~640 at 500 ?C. Vanadium and Pd exhibit a strong driving force to intermix with a formation energy of -1.57 eV for V antisite in Pd and -1.05 eV for Pd antisite in V. The results suggest vanadium diffusion into Pd is energetically stronger than the reverse. Zero-point-energy corrections are taken into account and calculations for hydrogen and tritium are presented.

Setyawan, Wahyu↗
DOE OSTI2022

Analysis of Intermediates and Products from the Dehydrogenation of Mg(BH 4 ) 2

The thermodynamic properties of key compounds, Mg(B 3 H 8 ) 2 , MgB 2 H 6 , MgB 10 H 10 , Mg(B 11 H 14 ) 2 , Mg 3 (B 3 H 6 ) 2 , and MgB 12 H 12 , proposed to be formed in the release of hydrogen from magnesium borohydride Mg(BH 4 ) 2 and uptake of hydrogen by MgB 2 , have been investigated using solid–state density functional theory (DFT) calculations. Further, more accurate treatment of cell–size effects to the entropies were also investigated, in order to improve the accuracy of the thermodynamic properties of complex borohydrides. We find that the zero–point energy corrections can lower the electronic energies of reaction by 20–30 kJ/(mol H 2 ) for these intermediates, while adding the thermal and entropy contributions results in the total decrease up to ~50 kJ/(mol H 2 ). Although our treatment lowers the calculated formation energy of Mg(B 3 H 8 ) 2 , it is still too high to explain the experimental observation of B 3 H 8 – . We discuss possible reasons for this disparity and propose that the formation of B 3 H 8 – and H – in a disordered amorphous phase has a large energy difference compared to the phase–separated Mg(B 3 H 8 ) 2 and MgH 2 considered in calculations. Comparison of the experimental and NMR chemical shifts calculated within a DFT approach for known species Mg(BH 4 ) 2 , Mg(B 3 H 8 ) 2 , Mg(B 11 H 14 ) 2 , MgB 10 H 10 and MgB 12 H 12 provides validation for predicting the chemical shifts of the other compounds which are yet to be confirmed experimentally. These include MgB 2 H 6 and the proposed tri–anion species Mg 3 (B 3 H 6 ) 2 that both have favorable thermodynamics for reversible hydrogen storage in Mg(BH 4 ) 2 without the formation of MgH 2 as a co–product which could phase–separate and inhibit rehydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2–25

We assess the performance of 7 pairwise additive (TIP3P, TIP4P, TIP4P-ice, TIP5P, OPC, SPC, SPC/E) and 8 families of many-body potentials (q-AQUA, HIPPO, AMOEBA, EFP, TTM, WHBB, MB-pol, MB-UCB) in reproducing high-level ab initio benchmark values, CCSD(T) or MP2 at the complete basis set (CBS) limit for the binding energy and the many-body expansion (MBE) of water clusters n = 2–11, 16–17, 20, 25. By including a large range of cluster sizes having dissimilar hydrogen bonding networks, we obtain an understanding of how these potentials perform for different hydrogen bonding arrangements that are mostly outside of their parameterization range. While it is appropriate to compare the results of ab initio based many-body potentials directly to the electronic binding energies (D e 's), the pairwise additive ones are compared to the enthalpies at T = 298 K, ΔH(298 K), as the latter class of force fields are parametrized to reproduce enthalpies (implicitly accounting for zero-point energy corrections) rather than binding energies. We find that all pairwise additive potentials considered overestimate the reference ΔH values for the n = 2–25 clusters by >13%. For the water dimer (n = 2) in particular, the errors are in the range 83–119% for the pairwise additive potentials studied since these are based on an effective rather than the true 2-body interaction specifically designed as a means of partially accounting for the missing many-body terms. This stronger 2-body interaction is achieved by an enhanced monomer dipole moment that mimics its increase from the gas phase monomer to the condensed phase value. Indeed, for cluster sizes n ≥ 4 the percent deviations become slightly smaller (albeit all exceeding 13%). In contrast, we find that the many-body potentials perform more accurately in reproducing the electronic binding energies (D e 's) throughout the entire cluster range (n = 2–25), all reproducing the ab initio benchmark binding energies within ±7% of the respective CBS values. We further assess the ability of a subset of the many-body potentials (MB-UCB, q-AQUA, MB-pol, and TTM2.1-F) to also reproduce the magnitude of the ab initio many-body energy terms for water cluster sizes n = 7, 10, 16 and 17. The potentials show an overall good agreement with the available benchmark values. However, we identify characteristic differences upon comparing the many-body terms at both the ab initio-optimized geometries and the respective potential-optimized geometries to the reference ab initio values. Additionally, by applying this analysis to a wide range of cluster sizes, trends in the MBE of the potentials with increasing cluster size can be identified. Finally, in an attempt to draw a parallel between the pairwise additive and many-body potentials, we report the analysis of the individual molecular dipole moments for water clusters with 1 to ~4 solvation shells with the TTM2.1-F potential. We find that the internally solvated water molecules have in general a larger molecular dipole moment ranging from 2.6–3.0 D. This justifies the use of an enhanced, with respect to the gas-phase value, molecular dipole moment for the pairwise additive potentials, which is intended to fold in the many body terms into an effective (enhanced) pairwise interaction through the choice of the charges. These results have important implications for the development of future generations of efficient, transferable, and highly accurate classical interaction potentials in both the pairwise additive and many-body categories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The reaction between the bromine atom and the water trimer: high level theoretical studies

Three different reaction pathways are found for the reaction of bromine atom (Br) with the lowest-energy structure of the water trimer [uud-(H 2 O) 3 ], initially using the MPW1K-DFT method. The three bromine pathways have closely related geometries and energetics, analogous to those found for the fluorine and chlorine reactions. Here, the lowest-energy pathway of the Br + uud-(H 2 O) 3 reaction was further investigated using the “gold standard” CCSD(T) method and the correlation-consistent basis sets up to cc-pVQZ(-PP). Based on the CCSD(T)/cc-pVQZ(-PP)//CCSD(T)/cc-pVTZ(-PP) results, the Br + (H 2 O) 3 reaction is endothermic by 33.3 kcal mol -1 . The classical barrier height is 29.0 kcal mol -1 between the reactants and the exit complex, and there is no barrier for the reverse reaction. The Br···(H 2 O) 3 entrance complex is found to lie 4.7 kcal mol -1 below the separated reactants, and the HBr···(H 2 O) 2 OH exit complex is bound by 6.4 kcal mol -1 relative to the separated products. This potential energy profile is further corrected by the zero point energies and spin–orbit coupling effects. Structurally, the Br + (H 2 O) 3 stationary points can be derived from those of the simpler Br + (H 2 O) 2 reaction by judiciously appending a H 2 O molecule. The Br + (H 2 O) 3 potential energy profile is compared with the Br + (H 2 O) 2 and Br + H 2 O reactions, as well as to the valence isoelectronic Cl + (H 2 O) 3 and F + (H 2 O) 3 systems. It is reasonable to expect that the reactions between the bromine atom and larger water clusters would be similar to the Br + (H 2 O) 3 reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Hydrogen bond arrangements in (H 2 O) 20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis

Here we provide a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H 2 O) 20 (D-cage), (H 2 O) 24 (T-cage), and (H 2 O) 28 (H-cage) hollow cages making up structures I (sI) and II (sII) of clathrate hydrate lattices. Based on the enumeration of the possible hydrogen bonding networks for a fixed oxygen atom scaffold, the residual entropy (S 0 ) of these three gas phase cages was estimated at 0.754 82, 0.754 44, and 0.754 17 · Nk b , where N is the number of molecules and k b is Boltzmann’s constant. A previously identified descriptor of enhanced stability based on the relative arrangement and connectivity of nearest-neighbor fragments on the polyhedral water cluster [strong-weak-effective-bond model] also applies to the larger hollow cages. The three cages contain a maximum of 7, 9, and 11 such preferable arrangements of trans nearest dimer pairs with one “free” OH bond on the donor molecule (t1d dimers). The Many-Body Expansion (MBE) up to the 4-body suggests that the many-body terms vary nearly linearly with the cluster binding energy. Using a hierarchical approach of screening the relative stability of networks starting from optimizations with the TIP4P, TTM2.1-F, and MB-pol classical potentials, subsequently refining at more accurate levels of electronic structure theory (DFT and MP2), and finally correcting for zero-point energy, we were able to identify a group of four low-lying isomers of the (H 2 O) 24 T-cage, two of which are antisymmetric and the other two form a pair of antipode configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Candidate structure for the H 2 -PRE phase of solid hydrogen

Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still being debated due to the difficulty of diffraction experiments for high-pressured hydrogen. The determination of crystal structures under extreme condition is both of the basic condensed matter physics, and in planetary science: the behavior of giant gaseous planets (e.g., Jupiter and Saturn) strongly depends on the properties of inner high-pressured hydrogen. This work describes possible structures appearing under high pressures of 400~600 GPa. We applied a structural search using particle swarm optimization with density functional theory (DFT) to propose several candidate structures. For these structures, we performed fixed-node diffusion Monte Carlo simulations combined with DFT zero-point energy corrections to confirm their relative stability. We found P2 1 /c-8 as a promising candidate structure for the H 2 -PRE phase. P2 1 /c-8 is predicted the most stable at 400 and 500 GPa. P2 1 /c-8 reproduces qualitatively the IR spectrum peaks observed in the H 2 -PRE phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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.↗