Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Slater determinant”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Integral dependent spin couplings in CI calculations

Although the number of ways to combine Slater determinants to form spin eigenfunctions increases rapidly with the number of open shells, most of these spin couplings will make only a small contribution to a given state, provided the spin coupling is chosen judiciously. The technique of limiting calculations to the interacting subspace pioneered by Bunge (1970) was employed by Munch and Davidson (1975) to the vanadium atom. The use of an interacting space looses its advantage in more complex cases. However, the problem can always be reduced to only one interacting spin coupling by making the coefficients integral dependent. The present investigation is concerned with the performance of integral dependent interacting couplings, taking into account the results of three test calculations.

Iberle, K.↗
NASA NTRS1968

Electronic wave functions for atoms. I.

Atomic wave functions determination by configuration interaction method, constructing Slater type orbitals into orthogonal set of smaller dimensions

Bunge, C. F.↗
NASA NTRS1972

Apollo 9 multiband photography experiment S065

Fourier analysis was applied to microdensitometer scans of a selected region of one SO65 frame in each of the three black-and-white bands. The approach was unique because a somewhat arbitrary section of the image was used and not limited to available targets as in edge analysis. Comparison of duplicates and calculation of absolute SO65 MTF were done by applying linear systems theory to the spatial spectra of the image scans. It was found that the duplication process was nonlinear and resulted in general amplification of spatial frequency modulation. However, the increase in modulation was offset by a corresponding increase in the granularity of the copies. The amount of increase seemed to be related to the initial granularity, but a direct relationship was not verified. Band-to-band comparison of image quality was achieved in the form of signal-to-noise ratio curves as a function of spatial frequency for each band. From this standpoint the DD band was an order of magnitude better than the other two. These were several factors that restricted the analysis of the Apollo 9 imagery. Among these were the lack of precise sensitometric and optical system data on the high altitude photography. In addition it was determined that there was only one simultaneous pair of high altitude and SO65 frames. Finally, the original SO65 photography was not available for scanning (for obvious reasons), thus eliminating a reference base for granularity and SO65 MTF determination.

Schowengerdt, R. A.↗
NASA NTRS1986

Exact formulas for multipole moments using Slater-type molecular orbitals

A triple infinite sum of formulas expressed as an expansion in Legendre polynomials is generated by use of computer algebra to represent the potential from the midpoint of two Slater-type orbitals; the charge density that determines the potential is given as the product of the two orbitals. An example using 1s orbitals shows that only a few terms are needed to obtain four-figure accuracy. Exact formulas are obtained for multipole moments by means of a careful study of expanded formulas, allowing an 'extrapolation to infinity'. This Loewdin alpha-function approach augmented by using a C matrix to characterize Slater-type orbitals can be readily generalized to all cases.

Jones, H. W.↗
NASA NTRS1967

Confirmation of the predicted Hartree-Fock limit in BeH sub 2.

We have recently estimated the total energy of the BeH 2 molecule as -15.918 ± 0.015 au. One of the steps in the analysis was to estimate the difference between the SCF energies computed with a minimal basis set of Slater orbits and with the best possible single-determinant wave function, the so-called Hartree-Fock limit and was predicted to be -15.773 ± 0.007 au for BeH 2 .

Molecular energy↗
NASA NTRS1980

MRS proof-of-concept on atmospheric corrections. Atmospheric corrections using an orbital pointable imaging system

The feasibility of using a pointable imager to determine atmospheric parameters was studied. In particular the determination of the atmospheric extinction coefficient and the path radiance, the two quantities that have to be known in order to correct spectral signatures for atmospheric effects, was simulated. The study included the consideration of the geometry of ground irradiance and observation conditions for a pointable imager in a LANDSAT orbit as a function of time of year. A simulation study was conducted on the sensitivity of scene classification accuracy to changes in atmospheric condition. A two wavelength and a nonlinear regression method for determining the required atmospheric parameters were investigated. The results indicate the feasibility of using a pointable imaging system (1) for the determination of the atmospheric parameters required to improve classification accuracies in urban-rural transition zones and to apply in studies of bi-directional reflectance distribution function data and polarization effects; and (2) for the determination of the spectral reflectances of ground features.

Slater, P. N.↗
NASA NTRS1978

Theoretical study of HSiO/+/ and HOSi/+/

Results are reported for quantum-mechanical studies of the ions HSiO(+) and HOSi(+). The equilibrium geometries, rotation constants, and relative stabilities of these ions are determined using the matrix Hartree-Fock model with a basis set of Slater exponential functions. Optimum bond lengths are calculated, and an empirical correction to the computed bond lengths is introduced. The isomer HOSi(+) is found to be more stable than HSiO(+). A frequency of 35.77 GHz is obtained for the J = 1-0 transition of HOSi(+) by assuming that the vibration-rotation interaction constants for this isomer are the same as those for HCP.

Wilson, S.↗
NASA NTRS1985

Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects

Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.

Bauschlicher, C. W., Jr.↗
NASA NTRS1991

Active versus passive damping in large flexible structures

Optimal passive and active damping control can be considered in the context of a general control/structure optimization problem. Using a mean square output response approach, it is shown that the weight sensitivity of the active and passive controllers can be used to determine an optimal mix of active and passive elements in a flexible structure.

Slater, Gary L.↗
NASA NTRS1993

A comparison of viscoelastic damping models

Modern finite element methods (FEM's) enable the precise modeling of mass and stiffness properties in what were in the past overwhelmingly large and complex structures. These models allow the accurate determination of natural frequencies and mode shapes. However, adequate methods for modeling highly damped and high frequency dependent structures did not exist until recently. The most commonly used method, Modal Strain Energy, does not correctly predict complex mode shapes since it is based on the assumption that the mode shapes of a structure are real. Recently, many techniques have been developed which allow the modeling of frequency dependent damping properties of materials in a finite element compatible form. Two of these methods, the Golla-Hughes-McTavish method and the Lesieutre-Mingori method, model the frequency dependent effects by adding coordinates to the existing system thus maintaining the linearity of the model. The third model, proposed by Bagley and Torvik, is based on the Fractional Calculus method and requires fewer empirical parameters to model the frequency dependence at the expense of linearity of the governing equations. This work examines the Modal Strain Energy, Golla-Hughes-McTavish and Bagley and Torvik models and compares them to determine the plausibility of using them for modeling viscoelastic damping in large structures.

Slater, Joseph C.↗
NASA NTRS2000

Comparison of Columnar Water Vapor Measurements During The Fall 1997 ARM Intensive Observation Period: Solar Transmittance Methods

In the fall of 1997, during an Intensive Observation Period (IOP), the Atmospheric Radiation Measurement (ARM) program conducted a study of water vapor abundance measurement at its Southern Great Plains (SGP) site. Among a large number of instruments, four sun-tracking radiometers were present to measure the columnar water vapor (CWV). All four solar radiometers retrieve CWV by measuring total solar transmittance in the 0.94-gm water vapor absorption band and subtracting contributions due to Rayleigh, ozone and aerosol transmittances. The aerosol optical depth comparisons among the same four radiometers has been presented elsewhere (Geophys. Res. Lett., 26, 17, 2725-2728, 1999). We have used three different methods to retrieve CWV. In a first round of comparison no attempt was made to standardize on the same radiative transfer model and its underlying water vapor spectroscopy. In the second round of comparison we used the same line-by-line code (which includes recently corrected H2O spectroscopy) to retrieve CAN from all four suntracking radiometers. This decreased the mean CWV by 8% or 13%. The spread of 8% in the solar radiometer results found when using the same model is an indication of the other-than-model uncertainties involved in determining CWV from solar transmittance measurements with current instrumentation.

Schmid, B.↗
NASA NTRS1990

Improved evaluation of optical depth components from Langley plot data

A simple, iterative procedure to determine the optical depth components of the extinction optical depth measured by a solar radiometer is presented. Simulated data show that the iterative procedure improves the determination of the exponent of a Junge law particle size distribution. The determination of the optical depth due to aerosol scattering is improved as compared to a method which uses only two points from the extinction data. The iterative method was used to determine spectral optical depth components for June 11-13, 1988 during the MAC III experiment.

Biggar, S. F.↗
NASA NTRS1984

Method of reducing temperature in high-speed photography

A continuing problem in high-speed motion picture photography is adequate lighting and the associated temperature rise. Large temperature rises can damage subject matter and make recording of the desired images impossible. The problem is more severe in macrophotography because of bellows extension and the necessary increase in light. This report covers one approach to reducing the initial temperature rise: the use of filters and heat-absorbing materials. The accompanying figures provide the starting point for selecting distance as a function of light intensity and determining the associated temperature rise. Using these figures will allow the photographer greater freedom in meeting different photographic situations.

Walker, E. D.↗
NASA NTRS1983

Spectroradiometric calibration of the thematic mapper and multispectral scanner system

The design of a spectroradiometer under construction for atmosheric and surface measurements at White Sands, New Mexico is described. The instrument's observation capability encompasses (1) measuring the solar radiance at a number of wavelengths as a function of air mass for Langley plot analysis in order to generate the optical depth; (2) measuring the ground radiance to determine the absolute ground reflectance; and (3) measuring the sky radiance as a method of checking the accuracy of the radiative transfer program.

Slater, P. N.↗
NASA NTRS1986

Theoretical dissociation energies for ionic molecules

Ab initio calculations at the self-consistent-field and singles plus doubles configuration-interaction level are used to determine accurate spectroscopic parameters for most of the alkali and alkaline-earth fluorides, chlorides, oxides, sulfides, hydroxides, and isocyanides. Numerical Hartree-Fock (NHF) calculations are performed on selected systems to ensure that the extended Slater basis sets employed for the diatomic systems are near the Hartree-Fock limit. Extended Gaussian basis sets of at least triple-zeta plus double polarization equality are employed for the triatomic system. With this model, correlation effects are relatively small, but invariably increase the theoretical dissociation energies. The importance of correlating the electrons on both the anion and the metal is discussed. The theoretical dissociation energies are critically compared with the literature to rule out disparate experimental values. Theoretical (sup 2)Pi - (sup 2)Sigma (sup +) energy separations are presented for the alkali oxides and sulfides.

Langhoff, S. R.↗
NASA NTRS1988

Position sensitivity of MAMA detectors

The results of laboratory and telescopic measurements of the position sensitivity of a visible MAMA detector utilizing a 'coarse-fine' array are presented. The photometric accuracy of this detector was determined under point source illumination. It was found that computed centroid positions are accurate across the entire array to within 0.04 pixels.

Morgan, J. S.↗