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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Correlation consistent basis sets for actinides. I. The Th and U atoms

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO

Our ab initio all-electron fully relativistic Dirac-Fock (DF) and nonrelativistic Hartree-Fock (NR) calculations for seaborgium isocarbonyl SgOC predict atomization energy (AE) of 13.04 and 11.05 eV, respectively. However, the corresponding DF and NR atomization energies for the seaborgium carbonyl SgCO are predicted as 12.75 and 12.45 eV, respectively. This is the first such result in Chemistry where an isocarbonyl (and especially for a system of superheavy element Sg) is predicted to be more stable at the DF level of theory than the corresponding carbonyl. The predicted energy for the formation of the carbonyl SgCO at the relativistic DF and NR levels of theory is -54.90 and -50.95 kJ /mol, whereas the corresponding energy of formation of the isocarbonyl SgOC is -64.44 and -18.64 kJ/mol, respectively. Ours are the first results of relativistic effects for isomerization and atomization energies of the superheavy seaborgium isocarbonyl SgOC and its isomer SgCO. Lastly, the formation of isocarbonyl SgOC, should be favored over the carbonyl isomer SgCO in the first step of the reaction Sg+CO →SgOC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Atoms in Flight: The Remarkable Connections between Atomic and Hadronic Physics

Atomic physics and hadron physics are both based on Yang Mills gauge theory; in fact, quantum electrodynamics can be regarded as the zero-color limit of quantum chromodynamics. I review a number of areas where the techniques of atomic physics provide important insight into the theory of hadrons in QCD. For example, the Dirac-Coulomb equation, which predicts the spectroscopy and structure of hydrogenic atoms, has an analog in hadron physics in the form of light-front relativistic equations of motion which give a remarkable first approximation to the spectroscopy, dynamics, and structure of light hadrons. The renormalization scale for the running coupling, which is unambiguously set in QED, leads to a method for setting the renormalization scale in QCD. The production of atoms in flight provides a method for computing the formation of hadrons at the amplitude level. Conversely, many techniques which have been developed for hadron physics, such as scaling laws, evolution equations, and light-front quantization have equal utility for atomic physics, especially in the relativistic domain. I also present a new perspective for understanding the contributions to the cosmological constant from QED and QCD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

Postsynthetic functionalization of metal organic frameworks (MOFs) enables the controlled, high-density incorporation of new atoms on a crystallographically precise framework. Leveraging the broad palette of known atomic layer deposition (ALD) chemistries, ALD in MOFs (AIM) is one such targeted approach to construct diverse, highly functional, few-atom clusters. We here demonstrate the saturating reaction of trimethylindium (InMe3) with the node hydroxyls and ligated water of NU-1000, which takes place without significant loss of MOF crystallinity or internal surface area. We computationally identify the elementary steps by which trimethylated trivalent metal compounds (ALD precursors) react with this Zr-based MOF node to generate a uniform and well characterized new surface layer on the node itself, and we predict a final structure that is fully consistent with experimental X-ray pair distribution function (PDF) analysis. We further demonstrate tunable metal loading through controlled number density of the reactive handles (-OH and -OH2) achieved through node dehydration at elevated temperatures.

atomic layer deposition in MOF↗
DOE OSTI2014

Atomic and electronic structures of lattice mismatched Cu 2 O/TiO 2 interfaces

Heterojunction interfaces between metal oxides are often highly lattice mismatched. The atomic and electronic structures of such interfaces, however, are not well understood. Here, we have synthesized Cu 2 O/TiO 2 heterojunction thin films with 13% lattice mismatch and studied the interface via experimental methods and large-scale density function theory calculations of supercells containing 1300 atoms. We find that an interface of epitaxial quality is formed via a coincidence site lattice of 8 Cu 2 O unit cells matching 9 TiO 2 unit cells. Calculations reveal the existence of a dislocation core of the O sublattices at the interface and a random arrangement of one layer of interfacial Cu atoms. The interfacial electronic structure is found to be mostly determined by the interfacial Cu distribution, rather than by the O dislocation core. The conduction band minimum and valence band maximum states are spatially separated, and there is no strongly localized state near the core.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Characterization of an atomic hydrogen source for charge exchange experiments

We characterized the dissociation fraction of a thermal dissociation atomic hydrogen source by injecting the mixed atomic and molecular output of the source into an electron beam ion trap containing highly charged ions and recording the x-ray spectrum generated by charge exchange using a high-resolution x-ray calorimeter spectrometer. We exploit the fact that the charge exchange state-selective capture cross sections are very different for atomic and molecular hydrogen incident on the same ions, enabling a clear spectroscopic diagnostic of the neutral species.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Spin-squeezing-enhanced dual-species atom interferometric accelerometer employing large momentum transfer for precision test of the equivalence principle

Here, we theoretically investigate the feasibility of applying spin squeezing to a light pulse atom interferometer in the presence of large momentum transfer using off resonant Raman transitions, in order to enhance the sensitivity of accelerometry close to the Heisenberg limit. We also show how to implement this scheme in a dual-species atom interferometer for a precision test of the equivalence principle by measuring the Eötvös parameter, and to identify the spin squeezing protocol that is best suited for such an experiment. For a space borne platform in low Earth orbit, such a scheme may eventually enable the measurement of the Eötvös parameter with a sensitivity of the order of 10 -20 within 150 days when 10 5 atoms are employed in each cycle of the experiment.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Cascaded two-photon spectroscopy of Yb atoms with a transportable effusive atomic beam apparatus

We present a transportable effusive atomic beam apparatus for cascaded two-photon spectroscopy of the dipole-forbidden transition (6s{sup 2} {sup 1}S{sub 0}{r_reversible} 6s7s {sup 1}S{sub 0}) of Yb atoms. An ohmic-heating effusive oven is designed to have a reservoir volume of 1.6 cm{sup 3} and a high degree of atomic beam collimation angle of 30 mrad. The new atomic beam apparatus allows us to detect the spontaneously cascaded two-photons from the 6s7s{sup 1}S{sub 0} state via the intercombination 6s6p{sup 3}P{sub 1} state with a high signal-to-noise ratio even at the temperature of 340 Degree-Sign C. This is made possible in our apparatus because of the enhanced atomic beam flux and superior detection solid angle.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Two-photon scattering of a tightly focused weak light beam from an atomic ensemble: an optical probe to detect atomic level structures

We study two-photon scattering of a tightly focused weak light beam from an atomic ensemble of two-level atoms (2LAs). The scaling of the two-photon nonlinearity at the single photon resonance shows a non-monotonic behaviour with increasing number of few identical 2LAs. We find single photon transport in a system of two 2LAs is similar to that in a V−type three-level atom (3LA). However two photon transport in these two systems shows very different line-shapes. When the single photon transmission is zero in these systems, two transmitted photons are bunched together in a V−type 3LA, while their correlation is zero in two 2LAs. The difference in the two-photon line-shape persists for few 2LAs and 3LAs. Therefore, the two-photon scattering of a tightly focused weak light beam can be used as a probe to detect atomic level structures of different atoms with similar transition energies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗