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Results for “Electron correlation calculations”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Correlation of materials properties with the atomic density concept

Based on the hypothesis that the number of atoms per unit volume, accurately calculable for any substance of known real density and chemical composition, various characterizing parameters (energy levels of electrons interacting among atoms of the same or different kinds, atomic mass, bond intensity) were chosen for study. A multiple exponential equation was derived to express the relationship. Various properties were examined, and correlated with the various parameters. Some of the properties considered were: (1) heat of atomization, (2) boiling point, (3) melting point, (4) shear elastic modulus of cubic crystals, (5) thermal conductivity, and (6) refractive index for transparent substances. The solid elements and alkali halides were the materials studied. It is concluded that the number of different properties can quantitively be described by a common group of parameters for the solid elements, and a wide variety of compounds.

Source record↗
NASA NTRS1969

Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

Smith, J. R.↗
NASA NTRS1985

A fundamental study of the sticking of insect residues to aircraft wings

The aircraft industry has long been concerned with the increase of drag on airplanes due to fouling of the wings by insects. The present research studied the effects of surface energy and surface roughness on the phenomenon of insect sticking. Aluminum plates of different roughnesses were coated with thin films of polymers with varying surface energies. The coated plates were attached to a custom jig and mounted on top of an automobile for insect collection. Contact angle measurements, X-ray photoelectron spectroscopy and specular reflectance infrared spectroscopy were used to characterize the surface before and after the insect impact experiments. Scanning electron microscopy showed the topography of insect residues on the exposed plates. Moments were calculated in order to find a correlation between the parameters studied and the amount of bugs collected on the plates. An effect of surface energy on the sticking of insect residues was demonstrated.

Eiss, N. S., Jr.↗
NASA NTRS1988

On the dissociation energies and bonding in NiCO(+) and TiCO(+)

Ab initio calculations on the NiCO(+) and TiCO(+) molecules are carried out using large Gaussian basis sets and extensive treatment of electron correlation. The NiCO(+) molecule is found to have a 2Sigma(+) ground state with a 2Delta state only 2.1 kcal/mole higher in energy. The Ni(+)-CO structure is about 11 and 28 kcal/mole more stable than the Ni(+)-OC and the T-shaped structures, respectively.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1990

dc modulation noise in thin film magnetic recording disk media

A study of dc modulation noise as a function of magnetic layer thickness has been conducted for plated longitudinal low-noise Co-alloy disk media with a range of 900 to 1100 Oe. The noise, produced by the application of a reverse longitudinal dc field to a uniformly magnetized disk, supplies data regarding the uniformity of the disk. A spectrum analyzer measures the noise by means of electronic detection, and noise spectra and autocorrelation functions calculated with a model are compared to the experimental results. The model correlates with experimental data to more than 0.99. The maximum distance between effective transitions diminishes from 2.8 microns to 1 micron when the thickness of the magnetic layer is increased from 25 nm to 60 nm. The maximum average transition amplitude is found to be independent of thickness, and is bounded by 0.001 of the saturation magnetization.

Katti, R. R.↗
NASA NTRS1999

Correlation Consistent Basis Sets for In

Correlation consistent basis sets are developed for a 13 electron correlation treatment of In atom. The basis sets are used in all-electron (AE) and effective core potential (ECP) calculations. The atomization energies of InCl and InCl3 are used as a test of the basis set. The results are extrapolated to the complete basis set (CBS) limit. The AE and ECP CCSD(T) CBS values are in very good mutal when the AE values are corrected for scalar relativistic effects. The best computed values are in good agreement with experiment.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2012

Bound-free Spectra for Diatomic Molecules

It is now recognized that prediction of radiative heating of entering space craft requires explicit treatment of the radiation field from the infrared (IR) to the vacuum ultra violet (VUV). While at low temperatures and longer wavelengths, molecular radiation is well described by bound-bound transitions, in the short wavelength, high temperature regime, bound-free transitions can play an important role. In this work we describe first principles calculations we have carried out for bound-bound and bound-free transitions in N2, O2, C2, CO, CN, NO, and N2+. Compared to bound ]bound transitions, bound-free transitions have several particularities that make them different to deal with. These include more complicated line shapes and a dependence of emission intensity on both bound state diatomic and atomic concentrations. These will be discussed in detail below. The general procedure we used was the same for all species. The first step is to generate potential energy curves, transition moments, and coupling matrix elements by carrying out ab initio electronic structure calculations. These calculations are expensive, and thus approximations need to be made in order to make the calculations tractable. The only practical method we have to carry out these calculations is the internally contracted multi-reference configuration interaction (icMRCI) method as implemented in the program suite Molpro. This is a widely used method for these kinds of calculations, and is capable of generating very accurate results. With this method, we must first of choose which electrons to correlate, the one-electron basis to use, and then how to generate the molecular orbitals.

Schwenke, David W.↗
NASA NTRS1983

The unitary group and the electron correlation problem

A survey is given of the background and development of the unitary group approach and its graphically-based implementations for electronic structure calculations. The nature of the unitary group and its relationship to the electronic many-body problem are briefly discussed, as well as the reasons, purpose, and methodology of its application to this problem. As much as possible, this discussion is on a mostly intuitive, non-technical level. Finally, recent accomplishments and expected future developments are briefly mentioned.

Shavitt, I.↗
NASA NTRS1987

Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides

A systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation was incorporated, using single-plus-double configuration interaction, the coupled pair functional (CPF) formalism of Ahlrichs et al. (1985), and the Chong and Langhoff (1986) modified version of the CPF method. The spectroscopic parameters D(e), r(e), and mu(e) determined for the low-lying states are compared with the available experimental data and previous theoretical results. In contrast to the first-row TM hydrides studied earlier (Chong et al., 1986), the spectroscopic constants for the second-row TM hydrides were found to be much less sensitive to the level of correlation treatment.

Langhoff, Stephen R.↗
NASA NTRS1977

Proportionality between Doppler noise and integrated signal path electron density validated by differenced S-X range

Observations of Viking differenced S-band/X-band (S-X) range are shown to correlate strongly with Viking Doppler noise. A ratio of proportionality between downlink S-band plasma-induced range error and two-way Doppler noise is calculated. A new parameter (similar to the parameter epsilon which defines the ratio of local electron density fluctuations to mean electron density) is defined as a function of observed data sample interval (Tau) where the time-scale of the observations is 15 Tau. This parameter is interpreted to yield the ratio of net observed phase (or electron density) fluctuations to integrated electron density (in RMS meters/meter). Using this parameter and the thin phase-changing screen approximation, a value for the scale size L is calculated. To be consistent with Doppler noise observations, it is seen necessary for L to be proportional to closest approach distance a, and a strong function of the observed data sample interval, and hence the time-scale of the observations.

Berman, A. L.↗
NASA NTRS1990

On the dissociation energy of Mg2

The bonding in the X 1Sigma(+)g state of Mg2 is investigated using near-complete valence one-particle Slater and Gaussian basis sets containing up to h functions. It is shown that the four-electron complete CI limit can be approached using a sequence of either second-order CI (SOCI) or interacting correlated fragment (ICF) calculations. At the valence level, the best estimate of the dissociation energy D(e) was 464/cm. This is a lower limit and is probably within 5/cm of the complete basis value.

Partridge, Harry↗
NASA NTRS2013

Correlations Between Variations in Solar EUV and Soft X-Ray Irradiance and Photoelectron Energy Spectra Observed on Mars and Earth

Solar extreme ultraviolet (EUV; 10-120 nm) and soft X-ray (XUV; 0-10 nm) radiation are major heat sources for the Mars thermosphere as well as the primary source of ionization that creates the ionosphere. In investigations of Mars thermospheric chemistry and dynamics, solar irradiance models are used to account for variations in this radiation. Because of limited proxies, irradiance models do a poor job of tracking the significant variations in irradiance intensity in the EUV and XUV ranges over solar rotation time scales when the Mars-Sun-Earth angle is large. Recent results from Earth observations show that variations in photoelectron energy spectra are useful monitors of EUV and XUV irradiance variability. Here we investigate photoelectron energy spectra observed by the Mars Global Surveyor (MGS) Electron Reflectometer (ER) and the FAST satellite during the interval in 2005 when Earth, Mars, and the Sun were aligned. The Earth photoelectron data in selected bands correlate well with calculations based on 1 nm resolution observations above 27 nm supplemented by broadband observations and a solar model in the 0-27 nm range. At Mars, we find that instrumental and orbital limitations to the identifications of photoelectron energy spectra in MGS/ER data preclude their use as a monitor of solar EUV and XUV variability. However, observations with higher temporal and energy resolution obtained at lower altitudes on Mars might allow the separation of the solar wind and ionospheric components of electron energy spectra so that they could be used as reliable monitors of variations in solar EUV and XUV irradiance than the time shifted, Earth-based, F(10.7) index currently used.

EUV↗
NASA NTRS1989

The evolution of energetic particles and the emitted radiation in solar flares

The evolution of accelerated particle distributions in a magnetized plasma and the resulting radiation are calculated, and the results are applied to solar flares. To study the radiation on timescales of order the particle lifetimes, the evolution of the particle distribution is determined by the use of the Fokker-Planck equation including Coulomb collisions and magnetic mirroring. Analytic solution to the equations are obtained for limiting cases such as homogeneous injection in a homogeneous plasma, and for small pitch angle. These analytic solutions are then used to place constraints on flare parameters such as density, loop length, and the injection timescale for very short implusive solar flares. For general particle distributions in arbitrary magnetic field and background density, the equation is solved numerically. The relative timing of microwaves and X-rays during individual flares is investigated. A number of possible sources for excessive microwave flux are discussed including a flattening in the electron spectrum above hard X-ray energies, thermal synchrotron emission, and trapping of electron by converging magnetic fields. Over shorter timescales, the Fokker-Planck equation is solved numerically to calculate the temporal evolution of microwaves and X-rays from nonthermal thick target models. It is shown that magnetic trapping will not account for the observed correlation of microwaves of approximately 0.15 seconds behind X-rays in flares with rapid time variation, and thus higher energy electrons must be accelerated later than lower energy electrons.

Lu, Edward Tsang↗
NASA NTRS1977

High-latitude nitric oxide in the lower thermosphere

High-latitude observations of fluorescent nitric oxide gamma bands were made before and during a strong magnetic storm with the Ogo 4 ultraviolet spectrometer. Brightness measurements of the (1-0) gamma band of nitric oxide indicate a slow buildup of NO during the disturbed period. The NO column density reaches a value as high as a factor of 8 greater than the midlatitude value and shows no correlation with the brightness of the instantaneous aurora. A time-dependent model calculation indicates that the ionization and dissociation of N2 by auroral electrons can increase the NO and N(4-S) densities. This increase is dependent on the intensity and duration of the auroral precipitation and on the branching ratio of N(2-D) production by dissociation of N2. A steady state is not reached for NO until 100,000 sec in an aurora characterized by an energy flux of 10 ergs per sq cm sec. Dissociation by the solar ultraviolet radiation competes with horizontal and vertical transport as a loss process for the nitric oxide produced by the aurora. A high NO(plus)/O2(plus) ratio is to be expected in the period following a strong auroral precipitation.

Gerard, J.-C.↗
NASA NTRS1980

Radio emission evolution of nonstationary sources in the Hedgehog model

Correlations are obtained for numerical calculation of flux F sub v and polarized radiation intensity of a cloud of arbitrary geometry, consisting of ultrarelativistic electrons that dissipate in a radial magnetic field of the nucleus at a random angle to the observer. It is possible that some of the variable extragalactic objects that were previously described by the Shklovskiy model are young formations in the examined model. Radio astronomical observations would permit a determination of their distance, age, and lifetime.

Kovalev, Y. A.↗
NASA NTRS2011

Bursty Precipitation Driven by Chorus Waves

The electron precipitation bursts have been shown to be a major sink for the radiation belt relativistic electrons. As underlying mechanism of such bursts, we propose particle scattering into the loss cone due to nonlinear resonance interaction between electrons and chorus. Stochastic heating due to the coupling leads to diffusion in pitch angle, and the rate of diffusion would be sufficient to account for the emptying of the Earth's radiation belt over the time of the main phase of geomagnetic storms. The results obtained in the present paper account for a strong energy dependence in the electron precipitation event and the correlation between the energization and loss processes on macroscopic timescales, which is primarily attributed to the cooperative effects of the coupling. This mechanism of chorus scattering should produce pitch angle distributions that are energy-dependent and butterfly-shaped. The calculated timescales and the total energy input to the atmosphere from precipitating relativistic electrons are in reasonable agreement with experimental data.

Khazanov, G. V.↗
NASA NTRS1998

Ab Initio Calculations of Water Line Strengths

We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole moment function for water. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base with J less than 6 for H2O. The changes in the PES are small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Using this adjusted PES, we can match 30,092 of the 30,117 transitions in the HITRAN 96 data base for H2O with theoretical lines. The 10,25,50,75, and 90 percentiles of the difference between the calculated and tabulated line positions are -0.11, -0.04, -0.01, 0.02, and 0.07 l/cm. Non-adiabatic effects are not explicitly included. About 3% of the tabulated line positions appear to be incorrect. Similar agreement using this adjusted PES is obtained for the oxygen 17 and oxygen 18 isotopes. For HDO, the agreement is not as good, with root-mean-square error of 0.25 l/cm for lines with J less than 6. This error is reduced to 0.02 l/cm by including a small asymmetric correction to the PES, which is parameterized by simultaneously fitting to HDO md D2O data. Scaling this correction by mass factors yields good results for T2O and HTO. The intensities summed over vibrational bands are usually in good agreement between the calculations and the tabulated results, but individual lines strengths can differ greatly. A high temperature list consisting of 307,721,352 lines is generated for H2O using our PES and dipole moment function.

Schwenke, David W.↗
NASA NTRS2014

D-Wave Electron-H, -He+, and -Li2+ Elastic Scattering and Photoabsorption in P States of Two-Electron Systems

In previous papers [A. K. Bhatia, Phys. Rev. A 85, 052708 (2012); 86, 032709 (2012); 87, 042705 (2013)] electron-H, -He+, and -Li2+ P-wave scattering phase shifts were calculated using the variational polarized orbital theory. This method is now extended to the singlet and triplet D-wave scattering in the elastic region. The long-range correlations are included in the Schrodinger equation by using the method of polarized orbitals variationally. Phase shifts are compared to those obtained by other methods. The present calculation provides results which are rigorous lower bonds to the exact phase shifts. Using the presently calculated D-wave and previously calculated S-wave continuum functions, photoionization of singlet and triplet P states of He and Li+ are also calculated, along with the radiative recombination rate coefficients at various electron temperatures.

D-wave↗