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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Intermolecular potential for thermal H2O-He collisions

Theoretical potentials for rotational excitation of H2O by He were constructed via several methods, all of which start with a large basis set SCF interaction. The semiempirical Hartree-Fock with damped dispersion model adds a damped long-range attraction with parameters adjusted to fit experimental total differential cross sections. Purely ab initio potentials add correlation energies obtained via perturbation theory (MP2 and MP4) or a variational method (ICF1). Scattering calculations were performed on all surfaces to compare wih available beam scattering and pressure broadening data and to assess sensitivity of state-to-state rates to uncertainties in the potential. From comparison with the limited experimental data, the ICF1 surface appears to be marginally better than the MP4 surface. Thermal rates calculated from this surface should be accurate to better than 50 percent, at least for the larger, more important rates.

Palma, Amedeo↗
NASA NTRS1989

Computational solution of chemistry problems

AB initio quantum chemical techniques have been used to investigate weakly bound complexes of H2O and SO2. An energy gradient program was used to locate stable structures for the H2O, SO2 complexes, and SCF calculations were carried out to determine the binding energies of complexes with multiple water molecules. A 4-31G basis set was used for most potential energy searches. More accurate basis sets including a generally contracted basis set with d orbitals on the sulfur were used for geometry and binding energy verification. For single water complexes, five different stable geometries were located with binding energies between 4 and 11 Kcal mol(-1), suggesting a binding shell for H2O around SO2 and a mechanism for the formation of an SO2-containing water droplet. Calculations on one of the complexes utilizing a larger double zeta basis and d functions on the sulfur atom lead to adjusted binding energies in the range 3 to 8 Kcal mol(-1). Very little charge transfer between SO2 and H2O was present. Addition of more than one H2O was found to be energetically favorable although the addition of the fourth water in certain geometries did not increase the stability of the complex. An alternative mechanism for the tropospheric gas phase production of acid rain is suggested.

Ake, Robert L.↗
NASA NTRS1990

Comparison of the bonding between ML(+) and ML2(+) (M = metal, L = noble gas)

Ab initio calculations are reported of the spectroscopic constants for the low-lying states of the molecular ions ML2(+), where M = Li, Na, Mg, V, Fe, Co, Ni and Cu, and where L is usually Ar. Comparison with existing analogous calculations on the ML(+) ions shows how the bonding and binding energy change with the addition of a second noble gas atom. The second binding energy is predicted to be essentially the same as the first for the Li, Na, Mg, and V ions, but larger for the Fe, Co, Ni and Cu ions. The binding energies of the transition metal noble gas ions are not accurately predicted at the SCF level, because correlation is required to describe their M(0)Ln(+) character. All trends can be explained in terms of promotion and hybridization on the metal ion.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1990

The permanent electric dipole moment of CaOH

The X 2 Sigma(+), A 2Pi, and B 2Sigma(+) states of CaOH are characterized theoretically and experimentally, with a focus on the value of the permanent electric dipole moment (mu). Calculations based on SCF and SDCI studies of CaOH (Bauschlicher et al., 1984 and 1986) give mu values of 0.98, 0.49, and 0.11 D for the X, A, and B states, respectively, in good agreement with experiments in which the pure rotational spectra of these states were not detected. Modified Rittner (1951) and ligand-field models of these states are explored in detail, and the applicability of these results to observational searches for CaOH in circumstellar envelopes is indicated.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1991

The development of the EOS data and information system

The architecture of the Earth Observing System (EOS), a major component of NASA's contribution to the U.S. Global Change Research Program, is described with emphasis on its development strategy. It is noted that the EOS is comprised of a scientific research program, a space measurement system, and an EOS Data and Information System (EOSDIS). Details are presented concerning the EOS program and its candidate instruments. Major components of EOS include Version 0 (V0) built on existing Distributed Active Archive Centers (DAACs), the EOSDIS core system (ECS), DAAC-unique functions, science computing facilities (SCF), and independent verification validation of the ECS. Requirements for EODIS are also reviewed noting that, among other requirements, it must keep up with an orbital average data rate of more than 30 Mbps as well as store, distribute, and manage information about tens of Petabytes of data during and after the 15-year mission.

Taylor, Thomas D.↗
NASA NTRS1992

Concerted hydrogen atom exchange between three HF molecules

The termolecular reaction involving concerted hydrogen-atom exchange between three HF molecules was investigated with particular attention given to the effects of correlation at the various stationary points along the reaction. Using large segmented Gaussian basis sets to locate the (HF)3 stationary points at the SCF level, the geometries of the stable hydrogen-bonded trimer, which is of C(3h) symmetry, were located, together with the transition state for hydrogen exchange, which is of D(3h) symmetry. Then, using a large atomic natural orbital basis and correlating all valence electrons, the energetics of the exchange reaction were evaluated at the correlated level.

Komornicki, Andrew↗
NASA NTRS1992

Defining and satisfying the computing requirements of the EOS scientific computing facilities at NASA/MSFC

The computing requirements of the individual scientific computing facilities (SCFs) have been evaluated. The requirements under consideration include CPU-intensive vector and scalar processing, visualization, data storage, connectivity, and I/O peripherals. A hierarchy consisting of shared and individual resources is proposed to most effectively meet the total SCF computing requirements. This hierarchy includes a supercomputer class vector processor; a high-end scalar multiprocessor workstation; a high-speed, large capacity file server; a few medium to high-end visualization workstations; and low to medium range personal graphics workstations.

Botts, Michael E.↗
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 NTRS1992

A comparison of the coupled cluster and internally contracted averaged coupled-pair functional levels of theory for the calculation of the MCH2(+) binding energies for M = Sc to Cu

The correlation contribution to the M-C binding energy for the MCH2(+) systems can exceed 100 kcal/mol. At the self-consistent field (SCF) level, these systems can be more than 50 kcal/mol above the fragment energies. In spite of the poor zeroth-order reference, the coupled cluster single and double excitation method with a perturbational estimate of triple excitations, CCSD(T), method is shown to provide an accurate description of these systems. The maximum difference between the CCSD(T) and internally contracted averaged coupled-pair functional binding energies is 1.5 kcal/mol for CrCH2(+), with the remaining systems agreeing to within 1.0 kcal/mol.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1994

Symmetry breaking in O4(+): An application of the Brueckner coupled-cluster method

A recent calculation of the antisymmetric stretch frequency for the rectangular structure of quartet O4(+) using the singles and doubles quadratic configuration interaction method with a perturbational estimate of connected triple excitations (QCISD(T)) method gave a value of 3710 cm(exp -1). This anomalous frequency is shown to be a consequence of symmetry breaking effects, which occur even though the QCISD(T) solution derived from a delocalized SCF reference function lies energetically well below the two localized (symmetry-broken) solutions at the equilibrium geometry. The symmetry breaking is almost eliminated at the CCSD level of theory, but the small remaining symmetry breaking effects are magnified at the CCSD(T) level of theory so that the antisymmetric stretch frequency is still significantly in error. The use of the Brueckner coupled cluster method, however, leads to a symmetrical solution which is free of symmetry breaking effects, with an antisymmetric stretch frequency of 1322 cm(exp -1), in good agreement with our earlier calculations using the complete active space self consistent field/complete active space state interaction (CASSCF/CASSI) method.

Barnes, Leslie A.↗
NASA NTRS1994

Effect of 1partial thickness actuation on stress concentration reduction near a hole

Recently, there has been much interest in adaptive structures that can respond to a varying environment by changing their properties. Piezoelectric materials and shape memory alloys (SMA) are often used as partial thickness actuators to create such adaptivity by applied energy, usually electric curent. These actuators can be used to inducce strains in a structure and reduce stresses in regions of high stress concentration. Two of the present authors show that axisymmetric actuation strains applied troughout the thickness of a plate with a hole can reduce the stress concentration factor (SCF) in an isotropic plate from 3 to 2. However, in most cases actuators are expected to be bonded to or embedded in the plate, so that the actuation strains are applied in the actuators and not directly in the plate. The objective of this note is to show that such partial-thickness actuation cannot be used to reduce the stress concentration factor with axisymmetric actuations strain distribution.

Sensharma, P. K.↗
NASA NTRS1986

Benchmark Full Configuration-Interaction Calculations on HF and NH2

Full configuration-interaction (FCI) calculations are performed at selected geometries for the (sup 1)Sigma(+) state of HCF and the (sup 2)B(sub 1) and (sup 3)A(sub 1) states NH2 using both DZ and DZP Gaussian basis sets. Higher excitations become more important when the bonds are stretched and the SCF reference becomes a poorer zeroth-order description of the wave function. The CASSCF-MRCI procedure gives excellent agreement with the FCI potentials, especially when corrected with a multireference analog of the Davidson correction.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1986

Theoretical Study of the Electric Dipole Moment Function of the CIO Molecule

The potential energy function and electric dipole moment function (EDMF) are computed for CIO Chi(sup 2)Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. Remaining questions concerning the position of the maximum of the EDMF may be resolved through experimental measurement of dipole moments of higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 +/- 2 /sq cm atm in good agreement with three experimental values, but larger than a recent value of 5 /sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Pettersson, Lars G. M.↗
NASA NTRS1986

On the Bonding in Fe2(CO)9

The bonding in Fe2(CO)9 is analyzed using an self consistend field (SCF) wave function for a large basis set. There is no direct Fe-Fe metal-metal bond. The bridging CO's hold the two Fe(CO)3 fragments together by a sigma donation into the empty Fe-Fe d pi orbital and metal donation from the d pi* orbital into the CO 2pi* orbital. The bonding of the terminal CO is similar to that in Ni(CO)4 and the equatorial groups in Fe(CO)5.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1998

MODIS Science Team Member Semi-annual Report

This paper presents a semi-annual report of the MODerate resolution imaging Spectroradiometer (MODIS) Science Team Members. The most important activities undertaken during this reporting period are the following: 1) Versions 2.1 and 2.2 surface reflectance L2/L3 DAAC/SDST delivery; 2) Version 2.0 1km and 250m VI product delivery (assist Arizona); 3) Version 2.1 surface reflectance L2 testing; 4) Land Synthetic data set generator improvements; 5) QA; 6) Surface reflectance error budget generation (SWAMP request); 7) SCF Hardware; 8) Aerosol transport modeling; 9) Aerosol optical depth retrieval from AVHRR data; 10) Aerosol characteristics retrieval from SeaWIFS/AVHRR fusioned data; 11) Validation activities; 12) Aerosol climatology; and 13) 6S code. The report includes summaries of the topics above.

Vermote, Eric↗
NASA NTRS2000

The Atmospheric Channels of GLAS: Near Real-Time Global Lidar Remote Sensing of Clouds and Aerosols from Space

The Geoscience Laser Altimeter System (GLAS) will be placed into orbit in 2001 aboard the Ice, Cloud and Land Elevation Satellite (ICESat). From its nearly polar orbit (94 degree inclination), GLAS will provide continuous global measurements of the vertical distribution of clouds and aerosols while simultaneously providing high accuracy topographic profiling of surface features. During the mission, which is slated to last 3 to 5 years, the data collected by GLAS will be in near-real time to produce level 1 and 2 data products at the NASA GLAS Science Computing Facility (SCF) at Goddard Space Flight Center in Greenbelt, Maryland. The atmospheric products include cloud and aerosol layer heights, planetary boundary layer depth, polar stratospheric clouds and thin cloud and aerosol optical depth. These products will be made available to the science community within days of their creation. The processing algorithms must be robust, adaptive, efficient, and clever enough to run autonomously for the widely varying atmospheric conditions that will be encountered. This paper presents an overview of the GLAS atmospheric data products and briefly discusses the design of the processing algorithms.

Palm, Stephen P.↗
NASA NTRS2000

Estimates of Ground Temperature and Atmospheric Moisture from CERES Observations

A method is developed to retrieve surface ground temperature (T(sub g)) and atmospheric moisture using clear sky fluxes (CSF) from CERES-TRMM observations. In general, the clear sky outgoing longwave radiation (CLR) is sensitive to upper level moisture (q(sub l)) over wet regions and (T(sub g)) over dry regions The clear sky window flux from 800 to 1200/cm (RadWn) is sensitive to low level moisture (q(sub t)) and T(sub g). Combining these two measurements (CLR and RadWn), Tg and q(sub h) can be estimated over land, while q(sub h) and q(sub l) can be estimated over the oceans. The approach capitalizes on the availability of satellite estimates of CLR and RadWn and other auxiliary satellite data. The basic methodology employs off-line forward radiative transfer calculations to generate synthetic CSF data from two different global 4-dimensional data assimilation products. Simple linear regression is used to relate discrepancies in CSF to discrepancies in T(sub g), q(sub h) and q(sub l). The slopes of the regression lines define sensitivity parameters that can be exploited to help interpret mismatches between satellite observations and model-based estimates of CSF. For illustration, we analyze the discrepancies in the CSF between an early implementation of the Goddard Earth Observing System Data Assimilation System (GEOS-DAS) and a recent operational version of the European Center for Medium-Range Weather Prediction data assimilation system. In particular, our analysis of synthetic total and window region SCF differences (computed from two different assimilated data sets) shows that simple linear regression employing Delta(T(sub g)) and broad layer Delta(q(sub l) from .500 hPa to surface and Delta(q(sub h)) from 200 to .300 hPa provides a good approximation to the full radiative transfer calculations. typically explaining more than 90% of the 6-hourly variance in the flux differences. These simple regression relations can be inverted to "retrieve" the errors in the geophysical parameters. Uncertainties (normalized by standard deviation) in the monthly mean retrieved parameters range from 7% for Delta(T(sub g)) to about 20% for Delta(q(sub l)). Our initial application of the methodology employed an early CERES-TRMM data set (CLR and Radwn) to assess the quality of the GEOS2 data. The results showed that over the tropical and subtropical oceans GEOS2 is, in general, too wet in the upper troposphere (mean bias of 0.99 mm) and too dry in the lower troposphere (mean bias of -4.7 min). We note that these errors, as well as a cold bias in the T(sub g). have largely been corrected in the current version of GEOS-2 with the introduction of a land surface model, a moist turbulence scheme and the assimilation of SSM/I total precipitable water.

Wu, Man Li C.↗
NASA NTRS2000

Estimates of Ground Temperature and Atmospheric Moisture from CERES Observations

A method is developed to retrieve surface ground temperature (Tg) and atmospheric moisture using clear sky fluxes (CSF) from CERES-TRMM observations. In general, the clear sky outgoing long-wave radiation (CLR) is sensitive to upper level moisture (q(sub h)) over wet regions and Tg over dry regions The clear sky window flux from 800 to 1200 /cm (RadWn) is sensitive to low level moisture (q(sub j)) and Tg. Combining these two measurements (CLR and RadWn), Tg and q(sub h) can be estimated over land, while q(sub h) and q(sub t) can be estimated over the oceans. The approach capitalizes on the availability of satellite estimates of CLR and RadWn and other auxiliary satellite data. The basic methodology employs off-line forward radiative transfer calculations to generate synthetic CSF data from two different global 4-dimensional data assimilation products. Simple linear regression is used to relate discrepancies in CSF to discrepancies in Tg, q(sub h) and q(sub t). The slopes of the regression lines define sensitivity parameters that can be exploited to help interpret mismatches between satellite observations and model-based estimates of CSF. For illustration, we analyze the discrepancies in the CSF between an early implementation of the Goddard Earth Observing System Data Assimilation System (GEOS-DAS) and a recent operational version of the European Center for Medium-Range Weather Prediction data assimilation system. In particular, our analysis of synthetic total and window region SCF differences (computed from two different assimilated data sets) shows that simple linear regression employing (Delta)Tg and broad layer (Delta)q(sub l) from 500 hPa to surface and (Delta)q(sub h) from 200 to 500 hPa provides a good approximation to the full radiative transfer calculations, typically explaining more than 90% of the 6-hourly variance in the flux differences. These simple regression relations can be inverted to "retrieve" the errors in the geophysical parameters. Uncertainties (normalized by standard deviation) in the monthly mean retrieved parameters range from 7% for (Delta)T to about 20% for (Delta)q(sub t). Our initial application of the methodology employed an early CERES-TRMM data set (CLR and Radwn) to assess the quality of the GEOS2 data. The results showed that over the tropical and subtropical oceans GEOS2 is, in general, too wet in the upper troposphere (mean bias of 0.99 mm) and too dry in the lower troposphere (mean bias of -4.7 mm). We note that these errors, as well as a cold bias in the Tg, have largely been corrected in the current version of GEOS-2 with the introduction of a land surface model, a moist turbulence scheme and the assimilation of SSTM/I total precipitable water.

Wu, Man Li C.↗