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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 415 records · Page 23
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NASA NTRS1986

The nature of the bonding in XCO for X = Fe, Ni, and Cu

The bonding in the (5,3)Sigma - and 3Delta states of FeCO, the (3,1)Sigma + , 3Delta, and 3Pi states of NiCO, and the 2Sigma + state of CuCO are analyzed using the constrained-space orbital-variation (CSOV) technique for both (CASSCF) and SCF wave functions. The bonding is discussed in terms of sigma repulsion between the metals 4s and the CO 5-sigma and CO-to-metal sigma donation when there is an empty or partly occupied d-sigma orbital and metal-to-CO 2pi(asterisk) backdonation. The bonding is compared for the different metals and between the different states.

Bauschlicher, C. W., Jr.↗
NASA NTRS1986

Photodissociation of metastable O2(a 1 Delta g): Implications for stratospheric O3

The potential energy curves of Saxon and Liu (1977) are used to calculate nuclear radial wave functions for O2 in the a 1 Delta g and C 3 Delta u states. Franck-Condon factors are evaluated for both bound-bound and bound-free transitions. Observational values for the radiative lifetimes of discrete vibrational levels of the C 3 Delta u state are used to place constraints on the cross section for photodissociaation of a 1 Delta g. It is argued that the cross section for the dissociation of O2(a 1 Delta g) through the C 3 Delta u state is smaller by four orders of magnitude than values required by Frederick and Cicerone (1985) to resolve the apparent discrepancy between computed and measured concentrations for O3 in the upper atmosphere.

Dalgarno, A.↗
NASA NTRS1986

Benchmark full configuration-interaction calculations on HF and NH2

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

Bauschlicher, C. W., Jr.↗
NASA NTRS1986

Working group report on beam plasmas, electronic propulsion, and active experiments using beams

The JPL Workshop addressed a number of plasma issues that bear on advanced spaceborne technology for the years 2000 and beyond. Primary interest was on the permanently manned space station with a focus on identifying environmentally related issues requiring early clarification by spaceborne plasma experimentation. The Beams Working Group focused on environmentally related threats that platform operations could have on the conduct and integrity of spaceborne beam experiments and vice versa. Considerations were to include particle beams and plumes. For purposes of definition it was agreed that the term particle beams described a directed flow of charged or neutral particles allowing single-particle trajectories to represent the characteristics of the beam and its propagation. On the other hand, the word plume was adopted to describe a multidimensional flow (or expansion) of a plasma or neutral gas cloud. Within the framework of these definitions, experiment categories included: (1) Neutral- and charged-particle beam propagation, with considerations extending to high powers and currents. (2) Evolution and dynamics of naturally occurring and man-made plasma and neutral gas clouds. In both categories, scientific interest focused on interactions with the ambient geoplasma and the evolution of particle densities, energy distribution functions, waves, and fields.

Dawson, J. M.↗
NASA NTRS1986

Semiconductor superlattice photodetectors

Superlattice photodetectors were investigated. A few major physical processes in the quantum-well heterostructures related to the photon detection and electron conduction mechanisms, the field effect on the wave functions and the energy levels of the electrons, and the optical absorption with and without the photon assistance were studied.

Chuang, S. L.↗
NASA NTRS1987

On nd bonding in the transition metal trimers: Comparison of Sc3 and Y3

CASSCF/CCI calculations are presented for the low-lying states of Y3. Comparison of the wave functions for Y3 and Sc3 indicates substantial 4d-5p hybridization in Y3, but little 3d-4p hybridization in Sc3. The increased 4d-5p hybridization leads to stabilization of 4dpi bonding with respect to 4dsigma bonding for equilateral triangle Y3, and also leads to 4d-5p bonding for linear geometries. These effects lead to a different ordering of states for equilateral triangle geometries and a smaller excitation energy to the linear configuration for Y3 as compared to Sc3.

Walch, Stephen P.↗
NASA NTRS1987

A theoretical study of the excited states of Ag3

Recently there was considerable interest in the properties and reactivities of small metal clusters. However, for the transition metal trimers, gas phase spectroscopy exists only for Cu3. Calculations are reported for the excited states of the Ag3 molecule. The excitation energies, geometries, derived harmonic frequencies, and transition moments are presented. The electronic structure of these states is very similar to the analogous states of Cu3. From the VCI wave functions transition moments were calculated between each of the Rydberg excited states and the ground state for an equilateral triangle geometry with R sub Ag-Ag = 5.3 a sub 0. One state was computed for the configuration 4d29 5sa sup prime 2 sub 1 5se sup prime 1 sub x 5se sup prime 1 sub y. This configuration was considered since the corresponding configuration for Cu3 is low-lying. Calculations were carried out for a quartet wavefunction in which the 4d hole was localized on the central Ag atom. The spectrum for Ag3 is expected to be simpler than for Cu3 since the 5s2 4d9 states are shifted to higher energy.

Walch, Stephen P.↗
NASA NTRS1986

Studies of electron-molecule collisions - Applications to e-H2O

Elastic differential and momentum transfer cross sections for the elastic scattering of electrons by H2O are reported for collision energies from 2 to 20 eV. These fixed-nuclei static-exchange cross sections were obtained using the Schwinger variational approach. In these studies the exchange potential is directly evaluated and not approximated by local models. The calculated differential cross sections, obtained with a basis set expansion of the scattering wave function, agree well with available experimental data at intermediate and larger angles. As used here, the results cannot adequately describe the divergent cross sections at small angles. An interesting feature of the calculated cross sections, particularly at 15 and 20 eV, is their significant backward peaking. This peaking occurs in the experimentally inaccessible region beyond a scattering angle of 120 deg. The implication of this feature for the determination of momentum transfer cross sections is described.

Brescansin, L. M.↗
NASA NTRS1986

Benchmark full configuration-interaction calculations on H2O, F, and

Full configuration-interaction calculations are reported, and compared to other methods, for H2O at its equilibrium geometry and at two geometries with the H-O bonds stretched. Since the percentage of the self-consistent field (SCF) reference in the full configuration-interaction (FCI) wave function decreases greatly with the bond elongation, the accuracy of techniques based on a single reference do not compare well with the FCI results. However, the results from a complete active space SCF/multireference configuration-interaction (CASSCF/MRCI) treatment are in good agreement with the FCI. Correlation effects in F compared to Ne are far more similar than for Fcompared to Ne, despite F- and Ne being isoelectronic. Since the importance of higher than double excitations is more important for F- than F, a very high percentage of the correlation must be obtained to accurately compute the electron affinity. In a CASSCF/MRCI treatment the higher than quadruple excitations contribute 0.02 eV to the electron affinity (EA), even for modest basis sets.

Bauschlicher, C. W., Jr.↗
NASA NTRS1986

Dipole moments and transition probabilities of the a 3Sigma(+)g - b 3Sigma(+)u system of molecular hydrogen

Multiconfiguration variational calculations of the electronic wave functions of the a 3Sigma(+)g and b 3Sigma(+)u states of molecular hydrogen are presented, and the electric dipole transition moment between them (of interest in connection with stellar atmospheres and the UV spectrum of the Jovian planets) is obtained. The dipole moment is used to calculate the probabilities of radiative transitions from the discrete vibrational levels of the a 3Sigma(+)g state to the vibrational continuum of the repulsive b 3Sigma(+)u state as functions of the wavelength of the emitted photons. The total transition probabilities and radiative lifetimes of the levels v prime = 0-20 are presented.

Guberman, S.↗
NASA NTRS1986

Variational calculations of subbands in a quantum well with uniform electric field - Gram-Schmidt orthogonalization approach

Variational calculations of subband eigenstates in an infinite quantum well with an applied electric field using Gram-Schmidt orthogonalized trial wave functions are presented. The results agree very well with the exact numerical solutions even up to 1200 kV/cm. It is also shown that, for increasing electric fields, the energy of the ground state decreases, while that of higher subband states increases slightly up to 1000 kV/cm and then decreases for a well size of 100 A.

Ahn, Doyeol↗
NASA NTRS1986

The behavior of the Higgs field in the new inflationary universe

Answers are provided to questions about the standard model of the new inflationary universe (NIU) which have raised concerns about the model's validity. A baby toy problem which consists of the study of a single particle moving in one dimension under the influence of a potential with the form of an upside-down harmonic oscillator is studied, showing that the quantum mechanical wave function at large times is accurately described by classical physics. Then, an exactly soluble toy model for the behavior of the Higgs field in the NIU is described which should provide a reasonable approximation to the behavior of the Higgs field in the NIU. The dynamics of the toy model is described, and calculative results are reviewed which, the authors claim, provide strong evidence that the basic features of the standard picture are correct.

Guth, Alan H.↗
NASA NTRS1987

(2 + 1) resonant enhanced multiphoton ionization of H2 via the E,F 1Sigma(+)g state

In this paper, the results of ab initio calculations of photoelectron angular distributions and vibrational branching ratios for the (2 + 1) resonant enhanced multiphoton ionization (REMPI) of H2 via the E,F 1Sigma(+)g state are reported, and these are compared with the experimental data of Anderson et al. (1984). These results show that the observed non-Franck-Condon behavior is predominantly due to the R dependence of the transition matrix elements, and to a lesser degree to the energy dependence. This work presents the first molecular REMPI study employing a correlated wave function to describe the Rydberg-valence mixing in the resonant intermediate state.

Rudolph, H.↗
NASA NTRS1987

On the 1A1 - 3B1 separation in CH2 and SiH2

The 1A1 - 3B1 separation in CH2 and SiH2 has been computed using extended basis sets and CASSCF/SOCI wave functions. Using theoretical estimates for the effects of zero-point vibration yields T(0) values of 8.9 and -20.9 kcal/mol respectively, in excellent agreement with the experimental values of 9.02 and -21.0 kcal/mol. A corollary to the small zero-point vibrational contribution to the separation is that the symmetric stretching fundamental in CH2(3B1) must be near 3100/cm, much less than a recently suggested value of around 3400/cm. An accurate Te value for SiH2 establishes the ionization potential of the 1A1 state as 9.15 eV, the higher of two recent experimental values.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1987

Small Al clusters. II - Structure and binding in Al(n) (n = 2-6, 13)

The structure and stability of aluminum clusters containing up to six atoms have been studied using correlated wave functions and extended basis sets. The lowest energy structure is planar for Al4 and Al5, but three dimensional for Al6. The icosahedral, hcp, fcc, and two planar structures of Al13 were considered at the SCF level. The lowest energy structure is the icosahedron, but the planar structures are fairly low lying even in this case. A simplified description using two- and three-body interaction potentials is found to agree well with the ab initio structures and binding energies.

Pettersson, Lars G. M.↗
NASA NTRS1987

Gauge invariant quantum cosmology

The study of boundary conditions, the Hamiltonian constraint, reparameterization-invariance, and quantum dynamics, is presently approached by means of the path-integral quantization of minisuperspace models. The separation of the wave functions for expansion and contraction by the Feynman boundary conditions is such that there can be no interference between them. This is implemented by the choice of a contour in the complex plane, in order to define the phase of the square-root Arnowitt, Deser, and Misner (1960) Hamiltonian for expansion, collapse, and the classically forbidden region.

Berger, Beverly K.↗
NASA NTRS1987

Theoretical study of the N2(+) Meinel system

Atomic natural orbital Gaussian basis sets and large complete-active-space self-consistent field/multireference configuration-interaction wave functions are used to determine the potential curves for the X 2Sigma(+) sub g and A 2Pi sub u states of N2(+). The dependence of the electronic transition moment between the two states on internuclear distance is accurately determined, and is shown to differ significantly from previous determinations. These theoretically determined lifetimes agree with experimental time-of-flight data within stated experimental error bars.

Langhoff, Stephen R.↗
NASA NTRS1987

Nonlinear susceptibilities of finite conjugated organic polymers

Tight-binding calculations of the length dependence of the third-order molecular hyperpolarizability for polyenes and polyynes are reported. The pi-electron wave functions were determined by exploiting the limited translational symmetry of the molecules. Perturbation theory was used to calculate the longitudinal component of the electronic nonresonant hyperpolarizability. This is the first two-'band' calculation of third-order hyperpolarizabilities on finite pi-electron systems of varying length. In contrast to the results of the one-'band' models, the hyperpolarizability densities increase rapidly and then, after about 10-15 repeating units, approach an asymptotic value.

Beratan, David N.↗