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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Comparison of the quadratic configuration interaction and coupled cluster approaches to electron correlation including the effect of triple excitations

The recently proposed quadratic configuration interaction (QCI) method is compared with the more rigorous coupled cluster (CC) approach for a variety of chemical systems. Some of these systems are well represented by a single-determinant reference function and others are not. The finite order singles and doubles correlation energy, the perturbational triples correlation energy, and a recently devised diagnostic for estimating the importance of multireference effects are considered. The spectroscopic constants of CuH, the equilibrium structure of cis-(NO)2 and the binding energies of Be3, Be4, Mg3, and Mg4 were calculated using both approaches. The diagnostic for estimating multireference character clearly demonstrates that the QCI method becomes less satisfactory than the CC approach as non-dynamical correlation becomes more important, in agreement with a perturbational analysis of the two methods and the numerical estimates of the triple excitation energies they yield. The results for CuH show that the differences between the two methods become more apparent as the chemical systems under investigation becomes more multireference in nature and the QCI results consequently become less reliable. Nonetheless, when the system of interest is dominated by a single reference determinant both QCI and CC give very similar results.

Taylor, Peter R.↗
NASA NTRS1993

The protonation of N2O reexamined - A case study on the reliability of various electron correlation methods for minima and transition states

The protonation of N2O and the intramolecular proton transfer in N2OH(+) are studied using various basis sets and a variety of methods, including second-order many-body perturbation theory (MP2), singles and doubles coupled cluster (CCSD), the augmented coupled cluster (CCSD/T/), and complete active space self-consistent field (CASSCF) methods. For geometries, MP2 leads to serious errors even for HNNO(+); for the transition state, only CCSD/T/ produces a reliable geometry due to serious nondynamical correlation effects. The proton affinity at 298.15 K is estimated at 137.6 kcal/mol, in close agreement with recent experimental determinations of 137.3 +/- 1 kcal/mol.

Martin, J. M. L.↗
NASA NTRSDate not supplied

A Correlative Electron Microscopy Study of a Ru-rich Metal Grain from a Calcium-aluminum-rich Inclusion

Calcium-aluminum-rich inclusions (CAIs) are sub-mm to cm-sized objects composed of highly refractory Ca- and Al-rich mineral phases, hosted in chondritic meteorites. The component minerals of CAIs were thermodynamically predicted to be condense at high temperatures in the cooling solar nebula. Isotopic analyses place the age of these objects at 4.567 Ga, making them the first formed solids in our solar system. The chemical compositions and crystal structures of the Ca- and Al-rich minerals serve as imprints of the thermochemical environments in which they formed. Therefore, detailed microstructural analyses of CAIs can provide insight into the processes that prevailed in the early solar system.

Tarunika Ramprasad↗
NASA NTRS1989

The determination of accurate dipole polarizabilities alpha and gamma for the noble gases

The static dipole polarizabilities alpha and gamma for the noble gases helium through xenon were determined using large flexible one-particle basis sets in conjunction with high-level treatments of electron correlation. The electron correlation methods include single and double excitation coupled-cluster theory (CCSD), an extension of CCSD that includes a perturbational estimate of connected triple excitations, CCSD(T), and second order perturbation theory (MP2). The computed alpha and gamma values are estimated to be accurate to within a few percent. Agreement with experimental data for the static hyperpolarizability gamma is good for neon and xenon, but for argon and krypton the differences are larger than the combined theoretical and experimental uncertainties. Based on our calculations, we suggest that the experimental value of gamma for argon is too low; adjusting this value would bring the experimental value of gamma for krypton into better agreement with our computed result. The MP2 values for the polarizabilities of neon, argon, krypton and zenon are in reasonabe agreement with the CCSD and CCSD(T) values, suggesting that this less expensive method may be useful in studies of polarizabilities for larger systems.

Rice, Julia E.↗
NASA NTRS1996

Correlation of electron and proton irradiation-induced damage in InP solar cells

The measured degradation of epitaxial shallow homojunction n(+)/p InP solar cells under 1 MeV electron irradiation is correlated with that measured under 3 MeV proton irradiation based on 'displacement damage dose'. The measured data is analyzed as a function of displacement damage dose from which an electron to proton dose equivalency ratio is determined which enables the electron and proton degradation data to be described by a single degradation curve. It is discussed how this single curve can be used to predict the cell degradation under irradiation by any particle energy. The degradation curve is used to compare the radiation response of InP and GaAs/Ge cells on an absolute damage energy scale. The comparison shows InP to be inherently more resistant to displacement damage deposition than the GaAs/Ge.

Walters, Robert J.↗
NASA NTRS1993

Correlated petrographic, electron microprobe, and ion microprobe studies of selected primitive and processed phase assemblages in meteorites

During the past three years we have received support to continue our research in elucidating the formation and alteration histories of selected meteoritic materials by a combination of petrographic, trace element, and isotopic analyses employing optical and scanning electron microscopes and electron and ion microprobes. The awarded research funds enabled the P.I. to attend the annual LPSC, the co-I to devote approximately 15 percent of his time to the research proposed in the grant, and partial support for a visiting summer post-doctoral fellow to conduct electron microprobe analyses of meteoritic samples in our laboratory. The research funds, along with support from the NASA Education Initiative awarded to P.I. G. Wasserburg, enabled the co-I to continue a mentoring program with inner-city minority youth. The support enabled us to achieve significant results in the five projects that we proposed (in addition to the Education Initiative), namely: studies of the accretional and post-accretional alteration and thermal histories in CV meteorites, characterization of periclase-bearing Fremdlinge in CV meteorites, characterization of Ni-Pt-Ge-Te-rich Fremdlinge in CV meteorites in an attempt to determine the constraints they place on the petrogenetic and thermal histories of their host CAI's, correlated electron and ion microprobe studies of silicate and phosphate inclusions in the Colomera meteorite in an attempt to determine the petrogenesis of the IE iron meteorites, and development of improved instrumental and correction procedures for improved accuracy of analysis of meteoritic materials with the electron microprobe. This grant supported, in part or whole, 18 publications so far by our research team, with at least three more papers anticipated. The list of these publications is included. The details of the research results are briefly summarized.

Albee, Arden L.↗
NASA NTRS1976

Electron parameter correlations in high-speed streams and heat flux instabilities

Statistical electron parameter correlations associated with high-speed streams are determined with the aim of identifying one or more locally active solar wind heat flux instabilities. Evidence that points toward local regulation of the heat flux at 1 AU is presented, and the results of a search for special signatures expected from the action of the Alfven, magnetosonic, and whistler flux instabilities are discussed. It is shown that under certain conditions, the whistler mode can be active in regulating the heat flux at 1 AU.

Feldman, W. C.↗
NASA NTRS1986

Theoretical study of the diatomic alkali and alkaline-earth oxides

Theoretical dissociation energies for the ground states of the alkali and alkaline earth oxides are presented that are believed to be accurate to 0.1 eV. The 2 Pi - 2 Sigma + separations for the alkali oxides are found to be more sensitive to basis set than to electron correlation. Predicted 2 Pi ground states for LiO and NaO and 2 Sigma + ground states for RbO and CsO are found to be in agreement with previous theoretical and experimental work. For KO, a 2 Sigma + state is found at both the numerical Hartree-Fock (NHF) level and at the singles plus doubles configuration interaction level using a Slater basis set that is within 0.02 eV of the NHF limit. It is found that an accurate balanced treatment of the two states requires correlating the electrons on both the metal and oxide ion.

Langhoff, S. R.↗
NASA NTRS2013

Lumped Parameter Modeling for Rapid Vibration Response Prototyping and Test Correlation for Electronic Units

Present preliminary work using lumped parameter models to approximate dynamic response of electronic units to random vibration; Derive a general N-DOF model for application to electronic units; Illustrate parametric influence of model parameters; Implication of coupled dynamics for unit/board design; Demonstrate use of model to infer printed wiring board (PWB) dynamics from external chassis test measurement.

random vibration↗
NASA NTRS1994

Computational studies of metal-metal and metal-ligand interactions

Accurate calculations on the bond length, dipole moment, and harmonic frequency of CO are presented, using large basis sets and high levels of electron correlation. The geometric structure, force constants and binding energies of Cr(C0)6 and Cr(CO)5 are computed using large basis sets and high levels of electron correlation. The molecule 04(+) is studied, using large basis sets and high levels of electron correlation, including the CASSCF, CASSI and CASPT2 methods. Binding energies, geometries and frequencies are computed. Symmetry breaking is a particular problem for the antisymmetric stretch, which is addressed using the CASSI method. The symmetry breaking problem in 04(+) has also been studied using the Brueckner coupled cluster method. This gives results in good agreement with CASSI. A multi-region numerical integration scheme is investigated for use in Density Functional Calculations. This scheme is found to give comparable results to a widely used scheme based on the Euler-Maclaurin technique.

Barnes, Leslie A.↗
NASA NTRS1994

Computational studies of metal-metal and metal-ligand interactions

Accurate calculations on the bond length, dipole moment, and harmonic frequency of CO are presented, using large basis sets and high levels of electron correlation. The geometric structure, force constants and binding energies of Cr(CO)6 and Cr(CO)5 are computed using large basis sets and high levels of electron correlation. The molecule O4(+) is studied, using large basis sets and high levels of electron correlation, including the CASSCF, CASSI,and CASPT2 methods. Binding energies, geometries and frequencies are computed. Symmetry breaking is a particular problem for the antisymmetric stretch, which is addressed using the CASSI method. The symmetry breaking problem in O4(+) has also been studied using the Brueckner coupled-cluster method. This gives results in good agreement with CASSI. A multi-region numerical integration scheme is investigated for use in Density Functional Calculations. This scheme is found to give comparable results to a widely used scheme based on the Euler-Maclaurin technique.

Barnes, Leslie A.↗
NASA NTRS1976

Jovian electron bursts - Correlation with the interplanetary field direction and hydromagnetic waves

The bursts of relativistic electrons detected on Pioneer 10 upstream from Jupiter and within 400 Jovian radii of the planet have been found to be correlated with the interplanetary magnetic field. In three examples, electrons with energies between 3 and 6 MeV escaping from Jupiter's magnetosphere were observed only when the interplanetary magnetic field was along the Jupiter-spacecraft line. Large-amplitude interplanetary waves with characteristic periods of 10 min were found to be well correlated with intervals during which the field was along the Jupiter-spacecraft line. Abrupt changes in the field away from the preferred direction caused equally abrupt terminations of the waves with an accompanying reduction in the electron flux. These results are consistent with propagation of the electrons from Jupiter to Pioneer along the magnetic field lines. Hydromagnetic wave generation by Jovian charged particles, presumably the relativistic electrons themselves, as they travel upstream, appears to be an attractive explanation for the origin of the waves. At the observed frequency, hydromagnetic waves are Doppler-shifted to the gyrofrequency of the relativistic electrons. A plasma instability that appears capable of explaining the observations is a cyclotron overstability that occurs when the velocity of runaway electrons exceeds the velocity of hydromagnetic waves.

Smith, E. J.↗
NASA NTRS1991

An ab initio study of the C3(+) cation using multireference methods

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

Taylor, Peter R.↗