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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Electron-impact study of the S{sub 2} molecule using the R-matrix method

The present study deals with the calculation of elastic [integrated and differential cross section (DCS)], momentum-transfer, excitation, and ionization cross sections for electron impact on S{sub 2} molecules using the R-matrix method. The target states are represented by including correlations via a configuration-interaction technique. We used a double zeta plus polarization Gaussian basis set contracted as (12,8,1)/(6,4,1) for S atoms. The results of the static exchange, correlated one-state, and 20-state close-coupling approximations are presented. We have detected a stable anionic bound state {sup 2}{Pi}{sub g} of S{sub 2}{sup -} having the configuration 1{sigma}{sub g}{sup 2}{center_dot}{center_dot}{center_dot}5{sigma}{sub g}{sup 2} 1{sigma}{sub u}{sup 2}{center_dot}{center_dot}{center_dot}4{sigma}{sub u}{sup 2} 1{pi}{sub u}{sup 4} 1{pi}{sub g}{sup 4} 2{pi}{sub u}{sup 4} 2{pi}{sub g}{sup 3}. The vertical electron affinity value is 1.42 eV, which is comparable with the experimental value of 1.67{+-}0.015 eV. We detected two shape resonances, both of {sup 2}{Pi}{sub u} symmetry in the excitation cross sections of the {sup 1}{Delta}{sub g} and {sup 1}{Sigma}{sub g}{sup +} excited states. The dissociative nature of these resonances is explored by performing scattering calculations in which the S-S bond is stretched. These resonances support dissociative attachment, yielding S and S{sup -}. We have also predicted six resonances of various symmetries ({sup 2}A{sub u}, {sup 2}B{sub 1g},{sup 4}A{sub u}, {sup 4}B{sub 1g}) in the X {sup 3}{Sigma}{sub g}{sup -} {yields} B {sup 3}{Sigma}{sub u}{sup -} transition. We have calculated the DCS, in a correlated one-state model, by using the polydcs program of Sanna and Gianturco. The data from the momentum-transfer cross section, generated from DCS, are used to compute effective collision frequencies over a wide electron temperature range (200-30 000 K). The ionization cross sections are calculated in the binary-encounter Bethe model in which Hartree-Fock molecular orbitals at a self-consistent level are used to calculate kinetic and binding energies of the occupied molecular orbitals. We have included up to g-partial wave (l=4) in the scattering calculations. For this molecule we have used a Born-closure top-up procedure to account for the higher partial waves for the convergence of the cross section for the dipole-allowed excitation from the ground state. We have also evaluated the scattering length of the S{sub 2} molecule, which is equal to 2.615a{sub 0}.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2010

{sup 16}O({alpha},{gamma}){sup 20}Ne S factor: Measurements and R-matrix analysis

The article presents new measurements of low-energy resonances in the {sup 16}O({alpha},{gamma}){sup 20}Ne reaction, which represents the endpoint for the reaction sequence responsible for energy production in stellar helium burning in massive red giant stars. The present data and previous unpublished data are analyzed in the framework of R-matrix theory to derive a reaction rate for the temperature regime of stellar helium burning.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

K-Shell photoabsorption in Si 11+ : Relativistic contributions via Breit-Pauli R-matrix calculations

As a part of the investigation of the entire Si isonuclear sequence for x-ray spectral diagnostics, we focus on the Li-like Si 11+ ion, a stable component that features prominently in x-ray astrophysical spectra. In this work, we perform R-matrix calculations for the photoabsorption cross section of Si 11+ including relativistic contributions via the use of a Breit-Pauli Hamiltonian. Relativistic effects—predominantly spin-orbit splitting of resonances and mass-velocity and one-body Darwin global shifts of energies— are shown to be tractable and of importance for accuracy in x-ray spectral modeling data banks.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

R-matrix and Mickelsson algebras for orthosymplectic quantum groups

Let g be a complex orthogonal or symplectic Lie algebra and g′ ⊂ g the Lie subalgebra of rank rk g′ = rk g − 1 of the same type. We give an explicit construction of generators of the Mickelsson algebra Z{sub q}(g, g′) in terms of Chevalley generators via the R-matrix of U{sub q}(g)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Oscillator strengths and transition probabilities from the Breit–Pauli R-matrix method: Ne IV

The atomic parameters–oscillator strengths, line strengths, radiative decay rates (A), and lifetimes–for fine structure transitions of electric dipole (E1) type for the astrophysically abundant ion Ne IV are presented. The results include 868 fine structure levels with n≤ 10, l≤ 9, and 1/2≤J≤ 19/2 of even and odd parities, and the corresponding 83,767 E1 transitions. The calculations were carried out using the relativistic Breit–Pauli R-matrix method in the close coupling approximation. The transitions have been identified spectroscopically using an algorithm based on quantum defect analysis and other criteria. The calculated energies agree with the 103 observed and identified energies to within 3% or better for most of the levels. Some larger differences are also noted. The A-values show good to fair agreement with the very limited number of available transitions in the table compiled by NIST, but show very good agreement with the latest published multi-configuration Hartree–Fock calculations. The present transitions should be useful for diagnostics as well as for precise and complete spectral modeling in the soft X-ray to infra-red regions of astrophysical and laboratory plasmas. -- Highlights: •The first application of BPRM method for accurate E1 transitions in Ne IV is reported. •Amount of atomic data (n going up to 10) is complete for most practical applications. •The calculated energies are in very good agreement with most observed levels. •Very good agreement of A-values and lifetimes with other relativistic calculations. •The results should provide precise nebular abundances, chemical evolution etc.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

High-resolution experiments and B-spline R-matrix calculations for elastic electron scattering from krypton

In a joint experimental and theoretical effort, we carried out a detailed study of elastic electron scattering from Kr atoms. Absolute angle-differential cross sections for elastic electron scattering were measured over the energy range 0.3-9.8 eV with an energy width of about 13 meV at scattering angles between 0 deg. and 180 deg. Excellent agreement is obtained between our experimental data and predictions from a fully relativistic Dirac B-spline R-matrix (close-coupling) model that accounts for the atomic dipole polarizability through a specially designed pseudostate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Inner-Shell Photodetachment of Na – Using R-Matrix Methods

Inner-shell photodetachment of Na – near the L-edge threshold was investigated using the R-matrix method. Significant structure was found in the cross section, and this structure is shown to be related to the complicated correlated electron dynamics endemic in negative ions. Comparison with experiment suggests that the absolute values of the measured cross section might be too small by a factor of two.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

R-matrix Analysis of Reactions in the {sup 9}B Compound System

Recent activity in solving the ‘lithium problem’ in big bang nucleosynthesis has focused on the role that putative resonances may play in resonance-enhanced destruction of {sup 7}Li. Particular attention has been paid to the reactions involving the {sup 9}B compound nuclear system, d+{sup 7}Be→{sup 9}B. These reactions are analyzed via the multichannel, two-body unitary R-matrix method using the code EDA developed by Hale and collaborators. We employ much of the known elastic and reaction data, in a four-channel treatment. The data include elastic {sup 3}He+{sup 6}Li differential cross sections from 0.7 to 2.0 MeV, integrated reaction cross sections for energies from 0.7 to 5.0 MeV for {sup 6}Li({sup 3}He,p){sup 8}Be{sup *} and from 0.4 to 5.0 MeV for the {sup 6}Li({sup 3}He,d){sup 7}Be reaction. Capture data have been added to an earlier analysis with integrated cross section measurements from 0.7 to 0.825 MeV for {sup 6}Li({sup 3}He,γ){sup 9}B. The resulting resonance parameters are compared with tabulated values, and previously unidentified resonances are noted. Our results show that there are no near d+{sup 7}Be threshold resonances with widths that are 10's of keV and reduce the likelihood that a resonance-enhanced mass-7 destruction mechanism, as suggested in recently published work, can explain the {sup 7}Li problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2010

Electron-impact study of the SO radical using the R-matrix method

The SO radical with an even number of electrons belongs to an open-shell system due to its {pi}{sup 2} ground-state electronic configuration. This configuration gives rise to three low-lying states X {sup 3}{Sigma}{sup -}, a {sup 1}{Delta}, and b {sup 1}{Sigma}{sup +}. The inclusion of these target states in a trial wave function of the entire scattering have important implications in the resonances that may be detected in this open-shell molecule. The R-matrix method is a well-established ab initio formalism which is employed to calculate elastic differential and integral cross sections, momentum-transfer cross sections, and inelastic cross sections. The Hartree-Fock ground-state configuration of SO is 1{sigma}{sup 2}2{sigma}{sup 2}3{sigma}{sup 2}4{sigma}{sup 2}1{pi}{sup 4}5{sigma}{sup 2}6{sigma}{sup 2}7{sigma}{sup 2}2{pi}{sup 4}3{pi}{sup 2}. We have included 28 target states in the trial wave function of the scattering system. In our configuration-interaction (CI) model, we freeze 12 electrons in orbitals 1{sigma}, 2{sigma}, 3{sigma}, 4{sigma}, and 1{pi}, the remaining 12 electrons are free to move among the eight orbitals 4{sigma}, 5{sigma}, 6{sigma}, 7{sigma}, 8{sigma}, 9{sigma}, 2{pi}, and 3{pi}. We have carried our scattering calculations in static-exchange, one-state with CI wave function, and 28-state models. We have detected a stable anionic bound state {sup 2}B{sub 1} of SO at various bond lengths of SO molecule. The vertical electron affinity value is 0.970 eV, which is comparable to the experimental value of 1.125 eV. We also detected two core-excited shape resonances, both of {sup 2}{Pi} symmetry and with {sup 1}{Delta} and {sup 1}{Sigma}{sup +} as the parent states.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1990

R-matrix calculations for electron-impact excitation of C(+), N(2+), and O(3+) including fine structure

The new R-matrix package for comprehensive close-coupling calculations for electron scattering with the first three ions in the boron isoelectronic sequence, the astrophysically significant C(+), N(2+), and O(3+), is presented. The collision strengths are calculated in the LS coupling approximation, as well as in pair-coupling scheme, for the transitions among the fine-structure sublevels. Calculations are carried out at a large number of energies in order to study the detailed effects of autoionizing resonances.

Luo, D.↗
DOE OSTI2010

R-MATRIX ELECTRON-IMPACT EXCITATION OF Fe{sup 13+} AND ITS APPLICATION TO THE SOFT X-RAY AND EXTREME-ULTRAVIOLET SPECTROSCOPY OF CORONA-LIKE PLASMAS

Accurate excitation parameters are required to interpret the ultraviolet and X-ray spectra of Fe{sup 13+}. In this work, we use the AUTOSTRUCTURE code to describe the atomic structure of Fe{sup 13+}. The 197 lowest-lying fine-structure levels of the 3s{sup x} 3p{sup y} 3d{sup z} (x + y + z = 3), 3s {sup 2}4l, and 3s3p4{l_brace}s, p, and d{r_brace} configurations are included along with further correlation configurations: 3s3p4f, 3p{sup x} 3d{sup y} 4l (x + y = 2), 3l4l'4l'', and 3l3l'5l''. The resultant level energies, lifetimes of excited states, and oscillator strengths of transitions between these levels are assessed by comparison with available experimental data and previous calculations. Electron-impact excitation data among these lowest-lying levels are generated using the intermediate-coupling frame transformation R-matrix method. We assess the present results by comparisons with laboratory measurement for the excitation to the metastable level 3s {sup 2}3p {sup 2} P {sup o} {sub 3/2} and with available close-coupling calculations for other excitations. Using these data and a collisional-radiative model, we have analyzed soft X-ray and extreme-ultraviolet spectra from space satellite observations of a stellar corona and of solar flares, as well as measurements from an electron beam ion trap. We assess the contribution from Fe{sup 13+} emission lines in the solar and Procyon corona observations, and find and identify new lines in the X-ray region observed in the solar and Procyon coronae. The laboratory measurements also confirm that weak lines (218.177 A and 224.354 A) of Fe{sup 13+} contribute to the observed intensities in solar observations. The polarization effect due to the directional monoenergetic distribution of the electron energy has been taken into account in comparison with the laboratory measurements. Electron density diagnostics for the astrophysical plasma sources have been performed using the updated data so as to investigate their sensitivity to the atomic data source.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1995

The FEM-R-Matrix Approach: Use of Mixed Finite Element and Gaussian Basis Sets for Electron Molecule Collisions

For the calculation of electron molecule collision cross sections R-matrix methods automatically take advantage of the division of configuration space into an inner region (I) bounded by radius tau b, where the scattered electron is within the molecular charge cloud and the system is described by an correlated Configuration Interaction (CI) treatment in close analogy to bound state calculations, and an outer region (II) where the scattered electron moves in the long-range multipole potential of the target and efficient analytic methods can be used for solving the asymptotic Schroedinger equation plus boundary conditions.

Thuemmel, Helmar T.↗
DOE OSTI2024

Probabilistic neural networks for improved analyses with phenomenological R -matrix

Here we present a method for measurement analyses based on probabilistic deep neural networks that provide several advantages over conventional analyses with phenomenological models. These include predicting physical quantities directly from data, the rapid generation of statistically robust uncertainties, and the ability to bypass some parameters that may induce ambiguities and complications in data analysis. As deep learning methods make predictions through “black boxes,” the uncertainty quantification is typically challenging. We use a probabilistic framework that provides thorough uncertainty quantification and is straightforward to follow in practice. With the network architecture based on the Transformer, we demonstrate the current method for predicting nuclear resonance parameters from scattering data using the phenomenological R-matrix model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

R -Matrix Analysis and Statistical Properties of Dysprosium Isotopes in the Neutron Energy Ranges Up To A Few Kev

In support of the Nuclear Criticality Safety Program, a set of evaluated resonance parameters was generated for seven dysprosium isotopes in the neutron energy range from thermal up to a few keV. The evaluation methodology used the Reich-Moore approximation to fit, with the R-matrix code SAMMY, the high-resolution capture and transmission measurements on natural and enriched samples recently performed at the Rensselaer Polytechnic Institute Gaerttner LINear ACcelerator facility. Additional transmission data measured on enriched samples by Liou at the Columbia University Nevis synchrocyclotron in the mid-seventies were used to gauge the neutron widths above 15 eV. Thermal constants such as absorption and (in)coherent scattering cross sections and corresponding scattering lengths were calibrated to the National Institute of Standards and Technology’s compilation except for 161,164 Dy isotopes.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Spectroscopic factors, overlaps, and isospin symmetry from an R -matrix point of view

Background: Spectroscopic factors, overlaps, and isospin symmetry are often used in conjunction with single-particle wave functions for the phenomenological analysis of nuclear structure and reactions. Many differing prescriptions for connecting these quantities to physically relevant asymptotic normalization constants or widths are available in the literature, but their relationship and degree of validity are not always clear. Purpose: This paper derives relationships among the above quantities of interest using well-defined methodology and starting assumptions. Method: R -matrix theory is used as the primary tool to interoperate among the quantities of interest to this work. Particular attention is paid to effects arising from beyond the nuclear surface, where isospin symmetry is strongly violated. Results: Relationships between the quantities of interest are derived. Example applications of these methods to mirror levels in nucleon + 12 C, nucleon + 16 O, and nucleon + 26 Al are presented. A new approach to multilevel mirror symmetry is derived and applied to the first three 2 + states of 18 O and 18 Ne. Conclusions: In this work, the relationship between the quantities of interest is clarified and certain procedures are recommended. It is found that the asymptotic normalization constant of the second 2 + state in 18 Ne deduced from the mirror state in 18 O is significantly larger than found in previous work. This finding has the effect of increasing the 17 F($\textit{p,γ}$) 18 Ne reaction rate in novae.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗