Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “S STATES”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets

A recently proposed transition-state wave packet method [R. Welsch, F. Huarte-Larrañaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)] provides an efficient and intuitive framework to study reactive quantum scattering at the state-to-state level. It propagates a few transition-state wave packets, defined by the eigenfunctions of the low-rank thermal flux operator located near the transition state, into the asymptotic regions of the reactant and product arrangement channels separately using the corresponding Jacobi coordinates. The entire S-matrix can then be assembled from the corresponding flux-flux cross-correlation functions for all arrangement channels. Since the transition-state wave packets can be defined in a relatively small region, its transformation into either the reactant or product Jacobi coordinates is accurate and efficient. Furthermore, the grid/basis for the propagation, including the maximum helicity quantum number K, is much smaller than that required in conventional wave packet treatments of state-to-state reactive scattering. This approach is implemented for atom-diatom reactions using a time-dependent wave packet method and applied to the H + D{sub 2} reaction with all partial waves. Excellent agreement with benchmark integral and differential cross sections is achieved.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

{beta} decay of 129Cd and excited states in 129In

The β decay of Cd 129 , produced in the relativistic fission of a U 238 beam, was experimentally studied at the RIBF facility at the RIKEN Nishina Center. From the γ radiation emitted after the β decays, a level scheme of In 129 was established comprising 31 excited states and 69 γ -ray transitions. The experimentally determined level energies are compared to state-of-the-art shell-model calculations. The half-lives of the two β -decaying states in Cd 129 were deduced and the β feeding to excited states in In 129 were analyzed. It is found that, as in most cases in the Z<50 , N≤82 region, both decays are dominated by the ν0g 7/2 →π0g 9/2 Gamow–Teller transition, although the contribution of first-forbidden transitions cannot be neglected.

Taprogge, J.↗
DOE OSTI2019

Is an interacting ground state (pure state) v-representable density also non-interacting ground state v-representable by a Slater determinant? In the absence of degeneracy, yes!

It is shown that in the absence of degeneracy a density,$n,(r)$, describing the probability of finding a particle in a small volume at position, r, that is known to be pure-state v-representable in terms of the ground state of an interacting system of particles evolving under an external potential,$v,(r)$, is also pure state v-representable in terms of a single Slater determinant describing the ground state of a system of non-interacting particles under a potential, $v_s(r)$ . This establishes the validity of the Kohn–Sham formalism of density functional theory. An explicit form of $v_s(r)$ is derived. We also derive the exact form of the correlation functional and the corresponding potential, $\mu_c(r)$, that lead to the exact density and energy of an interacting system's ground state. In addition, we demonstrate the existence of a one-to-one mapping between the ground-state densities of non-degenerate interacting and non-interacting systems. Finally, we show that practical implementations of the Kohn–Sham formalism can generate neither the exact density nor energy of an interacting system's ground state, a feature that is particularly true in the case of the so-called exact exchange, in which the correlation functional and potential are set equal to zero.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Heavily doped n-type PbSe and PbS nanocrystals using ground-state charge transfer from cobaltocene

Colloidal nanocrystals (NCs) of lead chalcogenides are a promising class of tunable infrared materials for applications in devices such as photodetectors and solar cells. Such devices typically employ electronic materials in which charge carrier concentrations are manipulated through “doping;” however, persistent electronic doping of these NCs remains a challenge. Here, we demonstrate that heavily doped n-type PbSe and PbS NCs can be realized utilizing ground-state electron transfer from cobaltocene. This allows injecting up to eight electrons per NC into the band-edge state and maintaining the doping level for at least a month at room temperature. Doping is confirmed by inter- and intra-band optical absorption, as well as by carrier dynamics. Finally, FET measurements of doped NC films and the demonstration of a p-n diode provide additional evidence that the developed doping procedure allows for persistent incorporation of electrons into the quantum-confined NC states.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Probing the electronic structures of low oxidation-state uranium fluoride molecules UF{sub x}{sup −} (x = 2−4)

We report the experimental observation of gaseous UF{sub x}{sup −} (x = 2−4) anions, which are investigated using photoelectron spectroscopy and relativistic quantum chemistry. Vibrationally resolved photoelectron spectra are obtained for all three species and the electron affinities of UF{sub x} (x = 2−4) are measured to be 1.16(3), 1.09(3), and 1.58(3) eV, respectively. Significant multi-electron transitions are observed in the photoelectron spectra of U(5f{sup 3}7s{sup 2})F{sub 2}{sup −}, as a result of strong electron correlation effects of the two 7s electrons. The U−F symmetric stretching vibrational modes are resolved for the ground states of all UF{sub x} (x = 2−4) neutrals. Theoretical calculations are performed to qualitatively understand the photoelectron spectra. The entire UF{sub x}{sup −} and UF{sub x} (x = 1−6) series are considered theoretically to examine the trends of U−F bonding and the electron affinities as a function of fluorine coordination. The increased U−F bond lengths and decreased bond orders from UF{sub 2}{sup −} to UF{sub 4}{sup −} indicate that the U−F bonding becomes weaker as the oxidation state of U increases from I to III.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

The high-β{sub N} hybrid scenario for ITER and FNSF steady-state missions

New experiments on DIII-D have demonstrated the steady-state potential of the hybrid scenario, with 1 MA of plasma current driven fully non-inductively and β{sub N} up to 3.7 sustained for ∼3 s (∼1.5 current diffusion time, τ{sub R}, in DIII-D), providing the basis for an attractive option for steady-state operation in ITER and FNSF. Excellent confinement is achieved (H{sub 98y2} ∼ 1.6) without performance limiting tearing modes. The hybrid regime overcomes the need for off-axis current drive efficiency, taking advantage of poloidal magnetic flux pumping that is believed to be the result of a saturated 3/2 tearing mode. This allows for efficient current drive close to the axis, without deleterious sawtooth instabilities. In these experiments, the edge surface loop voltage is driven down to zero for >1 τ{sub R} when the poloidal β is increased above 1.9 at a plasma current of 1.0 MA and the ECH power is increased to 3.2 MW. Stationary operation of hybrid plasmas with all on-axis current drive is sustained at pressures slightly above the ideal no-wall limit, while the calculated ideal with-wall MHD limit is β{sub N} ∼ 4–4.5. Off-axis Neutral Beam Injection (NBI) power has been used to broaden the pressure and current profiles in this scenario, seeking to take advantage of higher predicted kink stability limits and lower values of the tearing stability index Δ′, as calculated by the DCON and PEST3 codes. Results based on measured profiles predict ideal limits at β{sub N} > 4.5, 10% higher than the cases with on-axis NBI. A 0-D model, based on the present confinement, β{sub N} and shape values of the DIII-D hybrid scenario, shows that these plasmas are consistent with the ITER 9 MA, Q = 5 mission and the FNSF 6.7 MA scenario with Q = 3.5. With collisionality and edge safety factor values comparable to those envisioned for ITER and FNSF, the high-β{sub N} hybrid represents an attractive high performance option for the steady-state missions of these devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

High-spin terminating states in the N = 88 Ho 155 and Er 156 isotones

Here, the 124 Sn( 37 Cl,6nγ) fusion-evaporation reaction at a bombarding energy of 180 MeV has been used to significantly extend the excitation level scheme of 155 67 Ho 88 . The collective rotational behavior of this nucleus breaks down above spin I ~ 30 and a fully aligned noncollective (band terminating) state has been identified at I π = 79/2 – . Comparison with cranked Nilsson–Strutinsky calculations also provides evidence for core-excited noncollective states at I π = 87/2 – and (89/2+) involving particle-hole excitations across the Z = 64 shell gap. A similar core-excited state in 156 68 Er 88 at I π = (46 + ) is also presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Terminating states in the positive-parity structures of As67

The energy levels and γ-ray decay scheme of the positive-parity states in the Tz=12 nucleus 67As have been studied by using the 40Ca(36Ar,2αp)67As reaction at a beam energy of 145 MeV. Two new band structures have been identified which can be connected to the previously known levels. The results for these bands are compared with configuration-dependent cranked Nilsson–Strutinsky calculations. The good level of agreement between theory and experiment suggests that these structures can be interpreted in terms of configurations that involve three g92 particles and that both possess noncollective terminating states.

59 ≤ A ≤ 89↗
DOE OSTI2012

Observation of a narrow mass state decaying into Υ(1S)+γ in pp̄ collisions at √s=1.96 TeV

Using data corresponding to an integrated luminosity of 1.3 fb⁻¹, we observe a narrow mass state decaying into Υ(1S)+γ, where the Υ(1S) meson is detected by its decay into a pair of oppositely charged muons, and the photon is identified through its conversion into an electron-positron pair. The significance of this observation is 5.6 standard deviations. The mass of the state is centered at 10.551±0.014(stat)±0.017(syst) GeV/c², which is consistent with that of the state recently observed by the ATLAS Collaboration.

Abazov, V. M.↗
DOE OSTI2011

Gold charge state distributions in highly ionized, low-density beam plasmas

We present a systematic study of Au charge state distributions (CSDs) from low density, nonlocal thermodynamic equilibrium plasmas created in the Livermore electron beam ion traps (EBIT-I and EBIT-II). X-ray emission from Ni-like to Kr-like Au ions has been recorded from monoenergetic electron beam plasmas having E{sub beam}=2.66, 2.92, 3.53, and 4.54 keV, and the CSDs of the beam plasmas have been inferred by fitting the collisionally excited line transitions and radiative recombination emission features with synthetic spectra. We have modeled the beam plasmas using a collisional-radiative code with various treatments of the atomic structure for the complex M- and N-shell ions and find that only models with extensive doubly excited states can properly account for the dielectronic recombination (DR) channels that control the CSDs. This finding would be unremarkable for plasmas with thermal electron distributions, where many such states are sampled, and the importance of DR is well established. But in an EBIT source, the beam is resonant with only a subset of such states having spectator electrons in orbitals with high principal quantum number n (8{<=}n{<=}20). The inclusion of such states in the model was also necessary to obtain agreement with observed stabilizing transitions in the x-ray spectra.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Solid-state syntheses and single-crystal characterizations of three tetravalent thorium and uranium silicates

Colorless crystals of ThSiO{sub 4} (huttonite) (1) and (Ca{sub 0.5}Na{sub 0.5}){sub 2}NaThSi{sub 8}O{sub 20} (2) have been synthesized by the solid-state reactions of ThO{sub 2}, CaSiO{sub 3}, and Na{sub 2}WO{sub 4} at 1073 K. Green crystals of (Ca{sub 0.5}Na{sub 0.5}){sub 2}NaUSi{sub 8}O{sub 20} (3) have been synthesized by the solid-state reactions of UO{sub 2}, CaSiO{sub 3}, and Na{sub 2}WO{sub 4} at 1003 K. All three compounds have been characterized by single-crystal X-ray diffraction. Compound 1 adopts a monazite-type three-dimensional condensed structure, which is built from edge- and corner-shared ThO{sub 9} polyhedra and SiO{sub 4} tetrahedra. Compounds 2 and 3 are isostructural and they crystallize in a steacyite-type structure. The structure consists of discrete pseudocubic [Si{sub 8}O{sub 20}]{sup 8−} polyanions, which are connected by An{sup 4+} cations into a three-dimensional framework. Each An atom coordinates to eight monodentate [Si{sub 8}O{sub 20}]{sup 8−} moieties in a square antiprismatic geometry. Na{sup +} and Ca{sup 2+} ions reside in the void within the framework. Raman spectra of 1, 2, and 3 were collected on single crystal samples. 1 displays more complex vibrational bands than thorite. Raman spectra of 2 and 3 are analogous with most of vibrational bands located at almost the same regions. - Graphical abstract: A Raman spectrum and crystal structures of (Ca{sub 0.5}Na{sub 0.5}){sub 2}NaAnSi{sub 8}O{sub 20} (An=Th, U), which contain pseudocubic [Si{sub 8}O{sub 20}]{sup 8−} polyanions and eight-coordinate An{sup 4+} cations. - Highlights: • Single crystal growth of three tetravalent actinide silicates from melts. • Single-crystal structures and Raman spectra of (Ca{sub 0.5}Na{sub 0.5}){sub 2}NaAnSi{sub 8}O{sub 20} (An=Th, U). • First report of Raman spectrum of huttonite on single crystal samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗