Search NASA⌕ Search

SEARCH · Search NASA

Results for “electronic wave function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Photon-scattering cross sections of H2 and He measured with synchrotron radiation

Total (elastic + inelastic) differential photon-scattering cross sections have been measured for H2 gas and for He, using an X-ray beam. Absolute measured cross sections agree with theory within the probable errors. Relative cross sections (normalized to theory at large S) agree to better than 1% with theoretical values calculated from wave functions that include the effect of electron-electron Coulomb correlation, but the data deviate significantly from theoretical independent-particle (e.g., Hartree-Fock) results. The ratios of measured absolute He cross sections to those of H2, at any given S, also agree to better than 1% with theoretical He-to-H2 cross-section ratios computed from correlated wave functions. It appears that photon scattering constitutes a very promising tool for probing electron correlation in light atoms and molecules. The degree of polarization of the synchrotron radiation beam has been measured by rotating the scattering plane about the beam axis; results are compared with theory.

Ice, G. E.↗
NASA NTRS1977

Photon scattering cross sections of H2 and He measured with synchrotron radiation

Total (elastic + inelastic) differential photon scattering cross sections have been measured for H2 gas and He, using an X-ray beam. Absolute measured cross sections agree with theory within the probable errors. Relative cross sections (normalized to theory at large S) agree to better than one percent with theoretical values calculated from wave functions that include the effect of electron-electron Coulomb correlation, but the data deviate significantly from theoretical independent-particle (e.g., Hartree-Fock) results. The ratios of measured absolute He cross sections to those of H2, at any given S, also agree to better than one percent with theoretical He-to-H2 cross-section ratios computed from correlated wave functions. It appears that photon scattering constitutes a very promising tool for probing electron correlation in light atoms and molecules.

Ice, G. E.↗
NASA NTRS1990

Electron beams and Langmuir turbulence in solar type III radio bursts observed in the interplanetary medium

Results are presented of in situ observations of electron beams, plasma waves, and associated solar type II radio emission in the interplanetary medium near 1 AU, which were provided by the ISEE-3 spacecraft. It is shown that electron beams are formed by the faster electrons arriving before the slower ones, following an impulsive injection at the sun. The resulting bump-on-tail in the reduced 1D distribution function is unstable to the growth of electrostatic electron plasma (Langmuir) waves. The Langmuir waves are observed to be highly impulsive in nature. The onset and temporal variations of the observed plasma waves are in good qualitative agreement with the wave growth expected from the evolution of the measured 1D distribution function. The lack of obvious plateauing of the bump-on-tail suggests that the waves were removed from resonance with the beam electrons by some wave-wave interaction.

Lin, R. P.↗
NASA NTRS1975

Electronically steerable millimeter wave antenna techniques for space shuttle applications

A large multi-function antenna aperture and related components are described which will perform electronic steering of one or more beams for two of the three applications envisioned: (1) communications, (2) radar, and (3) radiometry. The array consists of a 6-meter folded antenna that fits into two pallets. The communications frequencies are 20 and 30 GHz, while the radar is to operate at 13.9 GHz. Weight, prime power, and volumes are given parametrically; antenna designs, electronics configurations, and mechanical design were studied.

Kummer, W. H.↗
NASA NTRS1983

Ordered pairing in liquid metallic hydrogen

We study two possible types of pairing involving the protons of a proposed low-temperature liquid phase metallic hydrogen. Electron-proton pairing, which can result in an insulating phase, is investigated by using an approximate solution of an Eliashberg-type equation for the anomalous self-energy. A very low estimate of the transition temperature is obtained by including proton correlations in the effective interaction. For proton-proton pairing, we derive a new proton pair potential based on the Abrikosov wave function. This potential includes the electron-proton interaction to all orders and has a much larger well depth than is obtained with linear screening methods. This suggests the possibility of either a superfluid paired phase analogous to that in He-3, or alternatively a phase with true molecular pairing.

Carlsson, A. E.↗
NASA NTRS1981

Theoretical studies of solar-pumped lasers

Estimates of the absorption and emission characteristics of molecules required to develop materials for solar-pumped lasers are addressed. These characteristics are described in terms of the Franck Condon factors, which are calculated from the molecular wave functions. Wave functions for vibrational levels in the lower and upper electronic states of I2 and NSe are calculated numerically and methods of checking errors discussed. Errors arise when the vibrational quantum numbers are high; but, using a calculated rather than measured value of the dissociation energy, wave functions up to the fiftieth vibrational level are obtained. A numerical method of evaluating the wave functions is given, which should be more accurate in the region of electronic transitions during absorption. Franck Condon factors, plotted versus the wavelength of the absorbed photons, are shown, and a check on the Franck Condon factors is made using the vibrational sum rule.

Harries, W. L.↗
NASA NTRS1986

On the electron affinity of the oxygen atom

The electron affinity (EA) of oxygen is computed to be 1.287 eV, using 2p electron full configuration-interaction (CI) wave functions expanded in a 6s5p3d2f Slater-type orbital basis. The best complete active space self-consistent field - multireference CI (CASSCF-MRCI) result including only 2p correlation is 1.263 eV. However, inclusion of 2s intrashell and 2s2p intershell correlation increases the computed EA to 1.290 at the CASSCF-MRCI level. At the full CI basis set limit, the 2s contribution to the electron affinity is estimated to be as large as 0.1 eV. This study clearly establishes the synergistic effect between the higher excitations and basis set completeness on the electron affinity when the 2s electrons are correlated.

Bauschlicher, C. W., Jr.↗
NASA NTRS1985

Simulation of the electron acoustic instability in the polar cusp

A computer simulation of the beam-driven electron acoustic instability in the polar cusp is used to investigate the temporal evolution of typical cusp electron distribution functions in self-consistently generated wave fields. The simulation results are compared with linear, second-order, and nonlinear theory. The behavior of the instability over a range of plasma parameters, such as beam speed and the cold electron density, is shown. The saturation mechanism of the instability is examined, and the relevance of the results for observations of cusp hiss are discussed.

Lin, C. S.↗
NASA NTRS1972

Odd-parity D states in He.

The states considered lie below the n = 2 threshold of He(+) and decay radiatively to the lower states. The most general D-state wave function of odd parity of two electrons is examined. The results presented are optimized with respect to four nonlinear parameters for 112 terms. A mass-polarization correction is given for all the states listed. The positions of the D states, including the reduced mass and the mass-polarization corrections, with respect to the ground state of He are reported.

Bhatia, A. K.↗
NASA NTRS1978

Study of diatomic molecules. 2: Intensities

The theory of perturbations, giving the diatomic effective Hamiltonian, is used for calculating actual molecular wave functions and intensity factors involved in transitions between states arising from Hund's coupling cases a,b, intermediate a-b, and c tendency. The Herman and Wallis corrections are derived, without any knowledge of the analytical expressions of the wave functions, and generalized to transitions between electronic states with whatever symmetry and multiplicity. A general method for studying perturbed intensities is presented using primarily modern spectroscopic numerical approaches. The method is used in the study of the ScO optical emission spectrum.

Femenias, J. L.↗
NASA NTRS1986

On the bonding in Fe2(CO)9

The present paper is concerned with an analysis of the bonding in Fe2(CO)9, taking into account the results of self-consistent-field (SCF) calculations. The basis sets used are the same as those employed in the study of Fe(CO)5 conducted by Bauschlicher and Bagus (1985). The Fe basis set starts with the 14s9p5d primitive set optimized by Wachters (1970), which is contracted to 8s4p5d. An SCF wave function, consisting of only the core electrons, was determined, and then electrons were slowly added to the virtual orbitals with the lowest eigenvalues. The conducted calculations show no direct Fe-Fe bonding, but rather bonding resulting from the bridging CO's. The bonding is found to involve both the 5 sigma and 2 pi(asterisk) orbitals of the bridging CO's.

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

An ab initio investigation of possible intermediates in the reaction of the hydroxyl and hydroperoxyl radicals

Ab initio quantum chemical techniques have been used to investigate covalently-bonded and hydrogen-bonded species that may be important intermediates in the reaction of hydroxyl and hydroperoxyl radicals. Stable structures of both types were identified. Basic sets of polarized double-zeta quality and large scale configuration interaction wave functions have been utilized. Based upon electronic energies, the covalently-bonded HOOOH species is found to be 26.4 kcal/mol more stable than the OH and HO2 radicals. Similarly, the hydrogen-bonded HO-HO2 species is found to have an electronic energy 4.7 kcal/mol below that of the component radicals, after correction is made for the basis set superposition error. The hydrogen-bonded form is found to be planar, to possess one relatively 'normal' hydrogen bond, and to have lowest energy 3A-prime and 1A-prime states that are essentially degenerate. The 1A-double prime and 3A-double prime excited states produced by rotation of the unpaired OH electron into the molecular plane are found to be very slightly bound.

Jackels, C. F.↗
NASA NTRS1989

Review of image correlation systems - Hybrid and optical

The operating principles, design, and development histories of three image correlation systems, the Portable Correlator Unit (PCU), the Miniature Correlator Unit (MCU), and the Coherence Interferometer (CI) are reviewed. The PCU and MCU are compact versions of the classical Vander Lught filter optical correlator, essentially parallel optical processors by light valve; the CI is a white-light correlator which functions entirely by interfering light waves, with electronic detection only at the final output, and thus represents a parallel optical processor by rotational-shear interferometer. Details of the design and construction are discussed and illustrated with drawings and photographs. Also considered are applications of the MCU to NASA tasks such as rendezvous and docking on the Mars Rover and Sample Return mission, autonomous robotic exploration of planetary surfaces, and compression and pattern-recognition of remote-sensing data.

Breckinridge, James B.↗