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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 19 records
All sourcesNASA NTRSDOE OSTI
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 NTRS1988

Theoretical study of the nitrogen atom hyperfine coupling constant

The nitrogen-atom isotropic hyperfine coupling constant A(iso) is studied as a function of improvements in both the one-particle and n-particle basis sets. The study underscores the importance of diffuse basis functions. For example, the (9s 5p) primitive set of Huzinaga (1965) augmented with an even-tempered diffuse s function yields values for A(iso) that are virtually identical to an energy-optimized (23s 12p) even-tempered set. The A(iso) constant is found to converge relatively quickly with increasing l quantum numbers: d, f, and g functions are estimated to contribute 2.5 + or - 0.2, 0.4 + or - 0.1, and 0.05 + or - 0.05 MHz, respectively. Full CI calibration calculations indicate that very high levels of correlation treatment are required for quantitative results. In addition, a strong coupling is observed between the one-particle and n-particle requirements. The best result, 10.4 MHz, is in excellent agreement with the accurate experimental value of 10.4509 MHz.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1986

Thermal equilibrium of a cryogenic magnetized pure electron plasma

The thermal equilibrium correlation properties of a magnetically confined pure electron plasma (McPEP) are related to those of a one-component plasma (OCP). The N-particle spatial distribution rho sub s and the Helmholtz free energy F are evaluated for the McPEP to O(lambda sub d-squared/a-squared), where lambda sub d is the thermal de Broglie wavelength and is an interparticle spacing. The electron gyromotion is allowed to be fully quantized while the guiding center motion is quasi-classical. The distribution rho sub s is shown to be identical to that of a classical OCP with a slightly modified potential. To O(lambda sub d-squared/a-squared) this modification does not affect that part of F that is caused by correlations, as long as certain requirements concerning the size of the plasma are met. This theory is motivated by a current series of experiments that involve the cooling of a magnetically confined pure electron plasma to the cryogenic temperature range.

Dubin, D. H. E.↗
NASA NTRS1986

Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2

The spectroscopic parameters and separations between the three low-lying X 3 Pi u, A 3 Sigma g -, and a 1 Sigma g + states of Al2 are studied as a function of both the one-particle and n-particle basis set. Approximate correlation treatments are calibrated against full Cl calculations correlating the six valence electrons in a double-zeta plus two d-function basis set. Since the CASSCF/MRCI 3 Pi u to 3 Sigma g - separation is in excellent agreement wtih the FCI value, the MRCI calculations were carried out in an extended (20s13p6d4f)/(6s5p3d2f) gaussian basis. Including a small correction for relativistic effects, the best estimate is that 3 Sigma g - state lies 174/cm above the 3 Pi u ground state. The 1 Sigma g + state lies at least 2000/cm higher in energy. At the CPF level, inclusion of 2s and 2p correlation has little effect on D sub e, reduces T sub e by only 26/cm, and shortens the bond lengths by about 0.02 a sub o. Further strong support for a 3 Pi u ground state comes from the experimental absorption spectra, since both observed transitions can be convincingly assigned as 3 Pi u yields 3 Pi g. The (2) 3 Pi g state is observed to be sensitive to the level of correlation treatment, and to have its minimum shifted to shorter rho values, such that the strongest experimental absorption peak probably corresponds to the 0 yields 2 transition.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1988

Theoretical studies of the potential surface for the F + H2 - HF + H reaction

Several aspects of the F + H2 - HF + H potential energy hypersurface are considered. The classical barrier height is studied as a function of improvements to both the one-particle and n-particle treatments, approaching the one-particle basis set limit. The externally contracted CI (CCI) method is used to compute bending potentials in the collinear saddle point region. The calculated CCI surface is used to locate the bottleneck on the vibrationally adiabatic potential curve, and the reaction threshold is deduced from a one-dimensinal tunneling calculation. The true classical barrier height is estimated by adjusting the CCI barrier height for the difference in the calculated and experimental thresholds.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1987

Theoretical approaches to metal chemistry

Theoretical calculations on metals ranging from very accurate ab initio studies of diatomic and triatomic systems to model studies of larger clusters are presented. Recent improvements in the representation of one-particle and n-particle spaces have made possible the prediction that Al2 has a 3Pi(u) ground state, even though the 3Sigma(-)g state lies within 200/cm. Results suggest that cluster geometry varies dramatically with cluster size, and that rather large clusters are required before the bulk structure becomes optimal. Al cluster studies show that three-body terms are needed for quantitative agreement with ab initio calculations.

Bauschlicher, Charles W.↗
NASA NTRS1988

Full configuration-interaction study of the ionic-neutral curve crossing in LiF

Full configuration-interaction (FCI) calculations are used to assess the relative ability of methods for truncating the n-particle expansion in describing the ionic-neutral curve crossing between the two lowest Sigma(+) states of LiF. While the FCI calculations yield a smooth dipole moment function, MRCI calculations based on CASSCF orbitals optimized for the lowest state at all r values yield a discontinuous dipole moment function. However, when the orbitals are optimized using a state-averaged CASSCF procedure, with equal weights for the ionic and neutral solutions, both the CASSCF and MRCI dipole moment functions are smooth and in reasonable agreement with the FCI. No single-reference-based method is found to work satisfactorily. Potential curves for the lowest two Sigma(+) states are determined in both the adiabatic and diabatic representations using a large atomic natural orbit Gaussian basis set and a state-averaged CASSCF/MRCI treatment of electron correlation.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1990

Theoretical study of the C-H bond dissociation energy of acetylene

The authors present a theoretical study of the convergence of the C-H bond dissociation energy (D sub o) of acetylene with respect to both the one- and n-particle spaces. Their best estimate for D sub o of 130.1 plus or minus 1.0 kcal/mole is slightly below previous theoretical estimates, but substantially above the value determined using Stark anticrossing spectroscopy that is asserted to be an upper bound.

Taylor, Peter R.↗
NASA NTRS1990

Theoretical study of the C-H bond dissociation energy of C2H

A theoretical study of the convergence of the C-H bond dissociation energy D(0) in C2H with respect to both the one- and n-particle spaces is presented. The calculated C-H bond energies of C2H2 and C2H4, which are in excellent agreement with experiment, are used for calibration. The best estimate for D(0) of 112.4 + or - 2.0 kcal/mol is slightly below the recent experimental value of 116.3 + or - 2.6 kcal/mol, but substantially above a previous theoretical estimate of 102 kcal/mol. The remaining discrepancy with experiment may reflect primarily the uncertainty in the experimental D(0) value of C2 required in the analysis.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1991

Theoretical study of the hyperfine parameters of OH

In the present study of the hyperfine parameters of O-17H as a function of the one- and n-particle spaces, all of the parameters except oxygen's spin density, b sub F(O), are sufficiently easily tractable to allow concentration on the computational requirements for accurate determination of b sub F(O). Full configuration-interaction (FCI) calculations in six Gaussian basis sets yield unambiguous results for (1) the effect of uncontracting the O s and p basis sets; (2) that of adding diffuse s and p functions; and (3) that of adding polarization functions to O. The size-extensive modified coupled-pair functional method yields b sub F values which are in fair agreement with FCI results.

Chong, Delano P.↗
NASA NTRS1994

Rates for neutron-capture reactions on tungsten isotopes in iron meteorites

High-precision W isotopic analyses by Harper and Jacobsen indicate the W-182/W-183 ratio in the Toluca iron meteorite is shifted by -(3.0 +/- 0.9) x 10(exp -4) relative to a terrestrial standard. Possible causes of this shift are neutron-capture reactions on W during Toluca's approximately 600-Ma exposure to cosmic ray particles or radiogenic growth of W-182 from 9-Ma Hf-182 in the silicate portion of the Earth after removal of W to the Earth's core. Calculations for the rates of neutron-capture reactions on W isotopes were done to study the first possibility. The LAHET Code System (LCS) which consists of the Los Alamos High Energy Transport (LAHET) code and the Monte Carlo N-Particle(MCNP) transport code was used to numerically simulate the irradiation of the Toluca iron meteorite by galactic-cosmic-ray (GCR) particles and to calculate the rates of W(n, gamma) reactions. Toluca was modeled as a 3.9-m-radius sphere with the composition of a typical IA iron meteorite. The incident GCR protons and their interactions were modeled with LAHET, which also handled the interactions of neutrons with energies above 20 MeV. The rates for the capture of neutrons by W-182, W-183, and W-186 were calculated using the detailed library of (n, gamma) cross sections in MCNP. For this study of the possible effect of W(n, gamma) reactions on W isotope systematics, we consider the peak rates. The calculated maximum change in the normalized W-182/W-183 ratio due to neutron-capture reactions cannot account for more than 25% of the mass 182 deficit observed in Toluca W.

Masarik, J.↗
NASA NTRS1996

Self-Consistent Simulation of the Brownian Stage of Dust Growth

It is a widely accepted view that in proto-planetary accretion disks the collision and following sticking of dust particles embedded in the gas eventually leads to the formation of planetesimals (coagulation). For the smallest dust grains, Brownian motion is assumed to be the dominant source of their relative velocities leading to collisions between these dust grains. As the dust grains grow they eventually couple to the turbulent motion of the gas which then drives the coagulation much more efficiently. Many numerical coagulation simulations have been carried out to calculate the fractal dimension of the aggregates, which determines the duration of the ineffective Brownian stage of growth. Predominantly on-lattice and off-lattice methods were used. However, both methods require simplification of the astrophysical conditions. The aggregates found by those methods had a fractal dimension of approximately 2 which is equivalent to a constant, mass-independent friction time. If this value were valid for the conditions in an accretion disk, this would mean that the coagulation process would finally 'freeze out' and the growth of a planetesimal would be impossible within the lifetime of an accretion disk. In order to investigate whether this fractal dimension is model independent, we simulate self-consistently the Brownian stage of the coagulation by an N-particle code. This method has the advantage that no further assumptions about homogeneity of the dust have to be made. In our model, the dust grains are considered as aggregates built up of spheres. The equation of motion of the dust grains is based on the probability density for the diffusive transport within the gas atmosphere. Because of the very low number density of the dust grains, only 2-body-collisions have to be considered. As the Brownian stage of growth is very inefficient, the system is to be simulated over long periods of time. In order to find close particle pairs of the system which are most likely to undergo a collision, we use a particle-in-cell (PIC) method for the early stages of the simulation where the system is still very homogeneous and a tree method later when the particles are more clustered.

Kempf, S.↗
NASA NTRS1997

Earth and Planetary Science Letters

Systematic measurements of the concentrations of cosmogen Ca-41 (half-life = 1.04 x 10(exp 5) yr) in the Apollo 15 long core 15001-15006 were performed by accelerator mass spectroscopy. Earlier measurements of cosmogenic Be-10, C-14, Al-26, Cl-36, and Mn-53 in the same core have provided confirmation and improvement of theoretical models for predicting production profiles of nuclides by cosmic ray induced spallation in the Moon and large meteorites. Unlike these nuclides, Ca-40 in the lunar surface is produced mainly by thermal neutron capture reactions on Ca-40. The maximum production of Ca-41, about 1 dpm/g Ca, was observed at a depth in the Moon of about 150 g/sq cm. For depths below about 300 g/sq cm, Ca-41 production falls off exponentially with an e-folding length of 175 g/sq cm. Neutron production in the Moon was modeled with the Los Alamos High Energy Transport Code System, and yields of nuclei produced by low-energy thermal and epithermal neutrons were calculated with the Monte Carlo N-Particle code. The new theoretical calculations using these codes are in good agreement with our measured Ca-41 concentrations as well as with Co-60 and direct neutron fluence measurements in the Moon.

K. Nishiizumi↗
NASA NTRS2000

Materials for Low-Energy Neutron Radiation Shielding

Various candidate aircraft and spacecraft materials were analyzed and compared in a low-energy neutron environment using the Monte Carlo N-Particle (MCNP) transport code with an energy range up to 20 MeV. Some candidate materials have been tested in particle beams, and others seemed reasonable to analyze in this manner before deciding to test them. The two metal alloys analyzed are actual materials being designed into or used in aircraft and spacecraft today. This analysis shows that hydrogen-bearing materials have the best shielding characteristics over the metal alloys. It also shows that neutrons above 1 MeV are reflected out of the face of the slab better by larger quantities of carbon in the material. If a low-energy absorber is added to the material, fewer neutrons are transmitted through the material. Future analyses should focus on combinations of scatterers and absorbers to optimize these reaction channels and on the higher energy neutron component (above 50 MeV).

Singleterry, Robert C., Jr.↗
NASA NTRS1994

Theoretical Dipole Moment for the X211 State of NO

The dipole moment function for the X(sup 2)II state of NO is studied as a function of the completeness in both the one- and n-particle spaces. Einstein coefficients are presented that are significantly more accurate than previous tabulations for the higher vibrational levels. The theoretical values give considerable insight into the limitations of recently published ratios of Einstein coefficients measured by spectrally resolved infrared chemiluminescence.

Langhoff, Stephen R.↗
NASA NTRS1994

On The Choice of a Zeroth-Order Hamiltonian for Second-Order Perturbation Theory with A CASSCF Reference Function

A new approach to perturbation theory based on a CASSCF reference function has been developed. The key to the approach is the definition of the zeroth order Hamiltonian, H(sub 0), which includes the full CI Hamiltonian for the active space. In the the inactive and secondary spaces, operators may be chosen which reduce to the usual Moller-Plesset or Epstein-Nesbet forms in the limit of a null active space. These operators are diagonal in the orbital indices and permit the block-diagonalization of H(sub 0). The reference is an eigenfunction of Ho without N-particle projection. H(sub 0) automatically incorporates denominator shifts in the style of those appearing in recent open-shell perturbation theories. Comparative results are presented for a few test cases.

Dyall, Kenneth G.↗
NASA NTRS1995

The Theoretical Transition Probabilities Between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(Sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) States of N2

The electronic transition moment functions between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) states of N2 are studied using the internally contracted multireference configuration interaction (ICMRCI) method based upon complete active space SCF (CASSCF) reference wave-functions. The dependence of the moments on both the one and n-particle basis sets has been investigated in detail. The calculated radiative lifetimes for the vibrational levels of B(sup 3)Pi(sub g) are in excellent agreement with the most recent measurement of Euler and Pipkin (1983)

Thuemmel, Helmar T.↗