Search NASA⌕ Search

SEARCH · Search NASA

Results for “atomic orbital”

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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Giant magnetic anisotropy of Pb atoms in 3 d -based magnets

Electronic structure analysis is performed to study the properties of several Pb-containing 3⁢ d intermetallics. Our study reveals that binary metastable C⁢o 3 ⁢Pb and F⁡e 3 ⁢Pb intermetallic compounds exhibit very attractive intrinsic magnetic properties. We primarily focus on the magnetic anisotropic properties arising from the high spin-orbit coupling of the Pb atom. Decomposing the total anisotropy into intra- and interatomic contributions reveals a significant deviation from single-ion anisotropy model with strong symmetric anisotropic pair interactions present. Furthermore, we consider magnetic properties of ternary Pb-based 3⁢⁢ d intermetallics, which recently have been reported as stable or metastable. Giant magnetic anisotropy is found on Pb atoms in these systems. The origin of such strong anisotropy in L⁢a 18⁢ C⁢o 28 ⁢P⁢b 3 appears from two sources: spin-orbit and interelectronic Breit couplings. Additionally, the significance of Breit interaction for magnetic anisotropy in bulk systems is reported. It is expected that Breit coupling-induced anisotropy is dominating in magnetic Pb-based magnets with lower dimensionality including thin films.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1988

Symmetry and equivalence restrictions in electronic structure calculations

A simple method for obtaining MCSCF orbitals and CI natural orbitals adapted to degenerate point groups, with full symmetry and equivalnece restrictions, is described. Among several advantages accruing from this method are the ability to perform atomic SCF calculations on states for which the SCF energy expression cannot be written in terms of Coulomb and exchange integrals over real orbitals, and the generation of symmetry-adapted atomic natural orbitals for use in a recently proposed method for basis set contraction.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2003

Simulations of Ground and Space-Based Oxygen Atom Experiments

A low-earth orbit (LEO) materials erosion scenario and the ground-based experiment designed to simulate it are compared using the direct-simulation Monte Carlo (DSMC) method. The DSMC model provides a detailed description of the interactions between the hyperthermal gas flow and a normally oriented flat plate for each case. We find that while the general characteristics of the LEO exposure are represented in the ground-based experiment, multi-collision effects can potentially alter the impact energy and directionality of the impinging molecules in the ground-based experiment. Multi-collision phenomena also affect downstream flux measurements.

Finchum, A.↗
NASA NTRS1985

Low earth orbit environmental effects on osmium and related optical thin-film coatings

A number of samples of optical thin film materials were flown on Shuttle flight STS-8 as part of an experiment to evaluate their interaction with residual atomic oxygen in low earth orbit. Osmium was selected because of its usefulness as a reflective optical coating for far-UV instruments and for confirmation of results from previous Shuttle flights in which such coatings disappeared. Reflectance data and photographic evidence are presented to support the hypothesis that the osmium disappearance is due to reaction with oxygen to form a volatile oxide. Platinum and iridium, which were included for comparison, fared much better.

Gull, T. R.↗
NASA NTRS1989

Laboratory investigations involving high-velocity oxygen atoms

Facilities for measuring material reactive characteristics have been under development for several years and span the atom energy range from thermal to 5 eV, the orbital collision energy. One of the high-atom energy facilities (The High Intensity/Energy Atomic Oxygen Source) capable of simulating the reactive part of LEO is described, along with results of beam characterization and preliminary material studies. The oxygen atom beam source was a continuous wave plasma produced by focusing a high-power CO2 laser through a lens system into a rare gas/molecular oxygen mixture chamber at elevated temperature. Material samples were exposed to the high velocity beam through an external feedthrough. The facility showed good stability in continued operation for more than 100 hours, producing fluences of 10 to the 21st to 10 to the 22nd atoms/sq cm. Reaction efficiencies and surface morphology have been measured for several materials at energies of 1.5 and 2.8 eV, matching with data generated from previous space flights. Activation energies for carbon and Kapton as measured in this facility were 800 cal/mole.

Leger, Lubert J.↗
DOE OSTI2023

Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

A first implementation of analytic gradients for spinor-based relativistic equation-of-motion coupled-cluster singles and doubles method using an exact two-component Hamiltonian augmented with atomic mean-field spin–orbit integrals is reported. To demonstrate its applicability, we present calculations of equilibrium structures and harmonic vibrational frequencies for the electronic ground and excited states of the radium mono-amide molecule (RaNH 2 ) and the radium mono-methoxide molecule (RaOCH 3 ). Spin–orbit coupling is shown to quench Jahn–Teller effects in the first excited state of RaOCH 3 , resulting in a C 3v equilibrium structure. Furthermore, the calculations also show that the radium atoms in these molecules serve as efficient optical cycling centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory

In this work we derived and implemented the calculation of the one-body reduced density matrix for Aufbau suppressed coupled cluster theory, from which excited state natural orbitals and one-body properties, like atomic populations and dipole moments, are obtained. We utilized the natural orbitals to refine the ASCC solution for simple valence and Rydberg systems, exploring the process of repeatedly solving the ASCC equations in successive natural orbital bases to achieve independence from the starting molecular orbitals. For dipole moments in small molecules where high-level comparison data is available, we find that the accuracy of ASCC essentially matches that of linear response and equation-of-motion coupled cluster as long as care is taken to preserve the response's perturbative completeness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

The effect of atomic oxygen on altered and coated Kapton surfaces for spacecraft applications in low earth orbit

A commercially applied silicon oxide coating on Kapton and an alternative material with Si groups on the surface were evaluated for durability with respect to atomic oxygen in both a random plasma and a directed atomic oxygen beam system. It is found that the alternative to Kapton, DuPont 93-1, is not adequately protecting to last 15 years in LEO, the desired operation time of the Space Station Freedom. The coated Kapton is considered to be promising due to the adherence of the coating and lack of extensive tearing at undercut defect sites. Fewer defects in the coating and elimination of long scratches and uncoated areas would substantially improve the durability of this material.

Rutledge, Sharon K.↗
NASA NTRS1992

Measured space environmental effects to LDEF during retrieval

On the STS-32 shuttle mission, a space flight experiment provided an understanding of the effects of the space environment on the Long Duration Exposure Facility (LDEF) from rendezvous with the shuttle until removal from the payload bay at the Orbiter Processing Facility (OPF) at KSC. The Interim Operational Contamination Monitor (IOCM) is an attached shuttle payload that has been used on two earlier flights (STS 51C and STS 28) to quantify the contamination deposited during the course of the mission. The IOCM can characterize by direct measurement, the deposition of molecular and particulate contamination during any phase of flight. In addition to these principal measurements, the IOCM actively measures the thermophysical properties of thermal control surfaces by calorimetry, the flux of the ambient atomic oxygen environment, the incident solar flux, and the absolute ambient pressure in the payload bay. The IOCM also provides a structure and sample holders for the exposure of passive material samples to the space environment, e.g. thermal cycling, atomic oxygen, and micrometeoroids and/or orbital debris, etc. One of the more salient results from the STS-32 flight suggests that the LDEF emitted a large number of particulates after berthing into the shuttle. The mission atomic oxygen fluence was also calculated. Although the fluence was low by normal standards, the Kapton passive samples exhibited the onset of erosion. Orbital debris and micrometeoroid impacts also occurred during the retrieval mission. The average perforation diameter was approximately 12.5 microns. The largest perforation diameter was measured at 65 microns.

Maag, Carl R.↗
DOE OSTI2020

Superconductivity in undoped BaFe 2 As 2 by tetrahedral geometry design

Fe-based superconductors exhibit a diverse interplay between charge, orbital, and magnetic ordering. Variations in atomic geometry affect electron hopping between Fe atoms and the Fermi surface topology, influencing magnetic frustration and the pairing strength through changes of orbital overlap and occupancies. Here, we experimentally demonstrate a systematic approach to realize superconductivity without chemical doping in BaFe 2 As 2 , employing geometric design within an epitaxial heterostructure. We control both tetragonality and orthorhombicity in BaFe 2 As 2 through superlattice engineering, which we experimentally find to induce superconductivity when the As−Fe−As bond angle approaches that in a regular tetrahedron. This approach to superlattice design could lead to insights into low-dimensional superconductivity in Fe-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Tracing Long-Lived Atomic Coherences Generated via Molecular Conical Intersections

Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical intersections, which generate coherences between electronic states in molecules. We show with accurate calculations performed on gas-phase methyl iodide that electronic coherences of spin-orbit-split states persist in atomic iodine after dissociation. Our simulation predicts a maximum magnitude of vibronic coherence in the molecular regime of 0.75% of the initially photoexcited state population. Upon dissociation, one-third of this coherence magnitude is transferred to a long-lived atomic coherence where vibrational decoherence can no longer occur. To trace these dynamics, we propose a tabletop experimental approach—heterodyned attosecond four-wave-mixing spectroscopy. This technique can temporally resolve small electronic coherence magnitudes and reconstruct the full complex coherence function via phase cycling. Hence, heterodyned attosecond four-wave-mixing spectroscopy leads the way to a complete understanding and optimal control of spin-orbit-coupled electronic states in photochemistry.

Chemical Physics↗
NASA NTRS1986

Oxidation-resistant reflective surfaces for solar dynamic power generation in near Earth orbit

Reflective surfaces for space station power generation systems are required to withstand the atomic oxygen-dominated environment of near Earth orbit. Thin films of platinum and rhodium, which are corrosion resistant reflective metals, have been deposited by ion beam sputter deposition onto various substrate materials. Solar reflectances were then measured as a function of time of exposure to a RF-generated air plasma. Similarly, various protective coating materials, including MgF2, SiO2, Al2O3, and Si3N4, were deposited onto silver-coated substrates and then exposed to the plasma. Analysis of the films both before and after exposure by both ESCA and Auger spectroscopy was also performed. The results indicate that Pt and Rh do not suffer any loss in reflectance over the duration of the tests. Also, each of the coating materials survived the plasma environment. The ESCA and Auger analyses are discussed as well.

Gulino, D. A.↗
NASA NTRS1987

Oxidation-resistant reflective surfaces for solar dynamic power generation in near earth orbit

Reflective surfaces for Space Station power generation systems are required to withstand the atomic oxygen-dominated environment of near earth orbit. Thin films of platinum and rhodium, which are corrosion resistant reflective metals, have been deposited by ion beam sputter deposition onto various substrate materials. Solar reflectances were then measured as a function of time of exposure to a RF-generated air plasma.

Gulino, Daniel A.↗
NASA NTRS2018

Atomic Oxygen Interactions and the Design of MISSE-9 and MISSE-10 Experiments

Spacecraft in low Earth orbit (LEO) are subjected to harsh environmental conditions, including radiation (cosmic rays, ultraviolet, x-ray, and charged particle radiation), micrometeoroids and orbital debris, temperature extremes, thermal cycling, and atomic oxygen (AO). These environmental exposures can result in erosion, embrittlement and optical property degradation, threatening spacecraft performance and durability. While all of these environmental exposures can cause degradation to spacecraft components, AO is a particularly serious structural, thermal, and optical threat, to exterior oxidizable spacecraft components.

Atomic Oxygen↗
NASA NTRS2025

Erosion Results of the MISSE 9-15 Polymers and Composites Experiment 1-4 (PCE 1-4)

Polymers and other oxidizable materials on the exterior of spacecraft in the low Earth orbit (LEO) space environment can be eroded from reaction with atomic oxygen (AO). Therefore, in order to design durable spacecraft it is important to know the extent of erosion that will occur during a mission. This can be determined by knowing the LEO AO erosion yield, E y (volume loss per incident oxygen atom), of materials susceptible to AO reaction. In addition, recent flight experiments have shown that the AO E y can vary with the AO fluence and/or solar exposure. Therefore, obtaining AO E y data for materials flown on various spaceflight missions is important. NASA Glenn Research Center has flown numerous experiments as part of the Materials International Space Station Experiment (MISSE) missions on the exterior of the International Space Station (ISS) to characterize the LEO E y of polymers, composites, protective coatings, and other spacecraft materials. Recently, four Glenn experiments with 365 flight (F) samples were flown on ISS’s MISSE-Flight Facility (MISSE-FF). These experiments are the Polymers and Composites Experiment-1 (PCE-1) flown as part of the MISSE-9 mission, the PCE-2 flown as part of the MISSE-10 mission, the PCE-3 flown as part of the MISSE-12 and MISSE-15 missions, and the PCE-4 flown as part of the MISSE-13 mission. Although each experiment had numerous sample objectives, the primary objective was to determine the LEO AO E y of various spacecraft materials as a function of solar irradiation and AO fluence. This paper provides a summary of the erosion data for the PCE 1-4 AO E y samples. The AO E y for 150 samples flown in either the LEO ram, wake, zenith or nadir directions are provided. The AO ram fluence varied from 2.97×10 20 atoms/cm 2 after 0.89 years of direct space exposure (with relatively high levels of Si contamination) on MISSE 12 to 3.93×10 20 atoms/cm 2 after 1.17 years of direct space exposure on MISSE-10. The ram AO E y values for uncoated polymers range from 3.81×10 –25 cm 3 /atom for polytetrafluoroethylene (M9R-C20 F) exposed to an AO fluence of 3.44×10 20 atoms/cm 2 on MISSE-9 to 4.43×10 –23 cm 3 /atom for AO etched low density polyimide aerogel (M12R-C21 F) exposed to an AO fluence of 2.97×10 21 atoms/cm 2 on MISSE-12. Because of the low AO fluence and relatively high Si contamination, a number of PCE-3 wake samples experienced mass gain. Thus, AO E y values are not provided for these samples. Although there are calculated AO E y values for the zenith, wake and nadir samples, the ram AO E y for a particular material is a more reliable value in terms of AO exposure because the zenith, wake and nadir directions were exposed to either no or very little AO fluence and thus other space environmental factors (i.e. vacuum, thermal extremes and thermal cycling, and/or various types of radiation) are responsible for the mass loss.

Erosion yield↗
NASA NTRS1991

Atomic oxygen effects on SiO(x) coated Kapton for photovoltaic arrays in low earth orbit

Commercially applied SiOx was evaluated as a protective coating for the polyimide Kapton solar array blankets for Space Station Freedom. Three different rolls of coated material were tested in a plasma asher to determine their durability to attack by atomic oxygen. Mass loss data indicated that all of the coatings tested would structurally survive for 15 years in LEO (low earth orbit), except for one which had several uncoated lines across the sample which were caused by ridgelanes in the Kapton. It appears that the size rather than number of defects alone effects the mass loss the most. Careful handling of the material after coating and during processing may be critical for array survival.

Rutledge, Sharon K.↗
NASA NTRS1985

An assessment of the impact of spacecraft glow on the Hubble space telescope. Summary of existing observations and theory

Visible spacecraft glow was first observed on the Atmospheric Explorer spacecraft (AE-E) and studied in some detail with the Visible Airglow Experiment (VAE). The AE-E was a spin-stabilized spacecraft without thrusters at an altitude of 140 to 280 km. The VAE contained six visible wavelength photometers that measured a glow spectrum which: (1) rose steeply in the red, (2) decreased with a cos cubed PH1 dependence from pointing into the ram direction of the spacecraft orbital motion, and (3) decreased in intensity with increasing altitude with the same dependence as the measured atomic oxygen number atmospheric density (O) and not with the measured molecular nitrogen density (N sub 2). It is proposed that the glow is produced by chemical reactions on the spacecraft surface as it sweeps through the atmospheric O, with roughly 5-8 eV per O atom available for excitation from the orbital motion of the spacecraft. This glow may in principal be produced by any of a number of species, including molecular band emission from OH, NO, and NO2. An attempt is made to scale the observed glow to the Hubble space telescope.

Clarke, J. T.↗
NASA NTRS2011

Attenuation of Scattered Thermal Energy Atomic Oxygen

The attenuation of scattered thermal energy atomic oxygen is relevant to the potential damage that can occur within a spacecraft which sweeps through atomic oxygen in low Earth orbit (LEO). Although there can be significant oxidation and resulting degradation of polymers and some metals on the external surfaces of spacecraft, there are often openings on a spacecraft such as telescope apertures, vents, and microwave cavities that can allow atomic oxygen to enter and scatter internally to the spacecraft. Atomic oxygen that enters a spacecraft can thermally accommodate and scatter to ultimately react or recombine on surfaces. The atomic oxygen that does enter a spacecraft can be scavenged by use of high erosion yield polymers to reduce its reaction on critical surfaces and materials. Polyoxymethylene and polyethylene can be used as effective atomic oxygen scavenging polymers.

Banks, Bruce a.↗