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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

SYSTEMATIC CALCULATIONS OF ENERGY LEVELS AND TRANSITION RATES OF C-LIKE IONS WITH Z = 13-36

Based on systematic calculations using a combined relativistic configuration interaction and a many-body perturbation theory (MBPT) approach, we provide a complete and consistent data set for 46 levels belonging to the 2s {sup 2}2p {sup 2}, 2s2p {sup 3}, 2p {sup 4}, 2s {sup 2}2p3s, 2s {sup 2}2p3p, and 2s {sup 2}2p3d configurations in C-like ions with 13 ≤ Z ≤ 36. The data set includes energy levels as well as electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition properties. Extensive comparisons with available observed and calculated results are made and indicate that the present MBPT calculations are highly accurate. The present data set can be used reliably for many purposes, such as the line identification of observed spectra, and modeling and diagnostics of astrophysical and fusion plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Energy levels, lifetimes and radiative rates for transitions in the bromine isoelectronic sequence La XXIII-Dy XXXII, W XL

Using the multiconfiguration Dirac–Fock method, calculations for the lowest 62 levels of the ([Ar] 3d{sup 10})4s{sup 2}4p{sup 5}, ([Ar] 3d{sup 10})4s{sup 2}4p{sup 3}4d{sup 2}, ([Ar] 3d{sup 10})4s{sup 2}4p{sup 4}4d, ([Ar] 3d{sup 10})4s4p{sup 6}, and ([Ar] 3d{sup 10})4s4p{sup 5}4d configurations are performed for the bromine isoelectronic sequence La XXIII-Dy XXXII, W XL. Results of energy levels, lifetimes, wavelengths, and electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole radiative rates are presented. In order to assess the accuracy of results, independent calculations for W XL have been carried out using the many-body perturbation theory (MBPT) method. Comparisons are made with available theoretical results from other calculations and the observed values of the Atomic Spectra Database of the National Institute of Standards and Technology. Energy levels are estimated to be accurate to better than 1%, and radiative rates (and lifetimes) are accurate to better than 20% for a majority of strong transitions. These results should be useful in many applications of lanthanide ions related to broad area of research such as applied physics, laser physics and fusion science.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Extended relativistic configuration interaction and many-body perturbation calculations of spectroscopic data for the N ≤ 6 configurations in Ne-like ions between Cr xv and Kr xxvii

Level energies, wavelengths, electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition rates, oscillator strengths, and line strengths from combined relativistic configuration interaction and many-body perturbation calculations are reported for the 201 fine-structure states of the 2s{sup 2}2p{sup 6}, 2s{sup 2}2p{sup 5}3l, 2s2p{sup 6}3l, 2s{sup 2}2p{sup 5}4l, 2s2p{sup 6}4l, 2s{sup 2}2p{sup 5}5l, and 2s{sup 2}2p{sup 5}6l configurations in all Ne-like ions between Cr xv and Kr xxvii. Calculated level energies and transition data are compared with experiments from the National Institute of Standards and Technology (NIST) and CHIANTI databases, and other recent benchmark calculations. The mean energy difference with the NIST experiments is only 0.05%. The present calculations significantly increase the amount of accurate spectroscopic data for the n > 3 states in a number of Ne-like ions of astrophysical interest. A complete data set should be helpful for analyzing new observations from solar and other astrophysical sources, and is also likely to be useful for modeling and diagnosing a variety of plasmas, including astronomical and fusion plasma.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

CALCULATIONS WITH SPECTROSCOPIC ACCURACY: ENERGIES AND TRANSITION RATES IN THE NITROGEN ISOELECTRONIC SEQUENCE FROM Ar XII TO Zn XXIV

Combined relativistic configuration interaction and many-body perturbation calculations are performed for the 359 fine-structure levels of the 2s{sup 2} 2p{sup 3}, 2 s2p{sup 4}, 2p{sup 5}, 2s{sup 2} 2p{sup 2} 3l, 2 s2p{sup 3} 3l, 2p{sup 4} 3l, and 2s{sup 2} 2p{sup 2} 4l configurations in N-like ions from Ar xii to Zn xxiv. Complete and consistent data sets of energies, wavelengths, radiative rates, oscillator strengths, and line strengths for all possible electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions among the 359 levels are given for each ion. The present work significantly increases the amount of accurate data for ions in the nitrogen-like sequence, and the accuracy of the energy levels is high enough to enable the identification and interpretation of observed spectra involving the n = 3, 4 levels, for which experimental values are largely scarce. Meanwhile, the results should be of great help for modeling and diagnosing astrophysical and fusion plasmas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Systematic calculations of energy levels and transition rates of BE-like ions with Z = 10–30 using a combined configuration interaction and many-body perturbation theory approach

We report calculations of energy levels and radiative rates for transitions among the lowest 116 fine-structure levels arising from the n⩽5 configurations in Be-like ions with Z = 10–30. The wavelengths, oscillator strengths, line strengths, and radiative rates for all possible electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions among the 116 levels have been calculated using the combined configuration interaction and many-body perturbation method. The accuracy of the results is determined through extensive comparisons with existing laboratory measurements and theoretical results. The present complete set of results should be of great help in line identification and the interpretation of spectra, as well as in the modeling and diagnostics of astrophysical and fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Energy levels and radiative transition rates for Ba XLVIII

Highlights: • Lowest 431 levels of Ba XLVIII are calculated. • Radiative data for E1, E2, M1 and M2 transitions from the lowest 3 levels to 431 levels are presented. • Lifetimes for lowest 431 fine structure levels are provided. Energy levels and radiative rates are reported for transitions in F-like Ba XLVIII. Configuration interaction has been included among 27 configurations (generating 431 levels) over a wide energy range up to 618 Rydbergs, and the fully relativistic multi-configurational Dirac–Fock method adopted for the calculations. To assess the accuracy, calculations have also been performed with the flexible atomic code, FAC. Radiative rates, oscillator strengths and line strengths are reported for all electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions from the lowest 3 levels, although calculations have been performed for a much larger number of levels. We have made comparisons of our results with existing available results and a good agreement has been achieved. Additionally, lifetimes for all 431 levels are listed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Energy levels and radiative transition rates for Ge XXXI, As XXXII, and Se XXXIII

Fine-structure energies of the 67 levels belonging to the 1s{sup 2}, 1s 2l, 1s3l, 1s4l, 1s5l, and 1s6l configurations of Ge XXXI, As XXXII, and Se XXXIII have been calculated using the General-Purpose Relativistic Atomic Structure Package. In addition, radiative rates, oscillator strengths, transition wavelengths, and line strengths have been calculated for all electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions among these levels. Lifetimes are also presented for all excited levels of these three ions. We have compared our results with the results available in the literature and the accuracy of the data is assessed. We predict new energy levels, oscillator strengths, and transition probabilities where no other theoretical or experimental results are available, which will form the basis for future experimental work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Optical activity of chirally distorted nanocrystals

We develop a general theory of optical activity of semiconductor nanocrystals whose chirality is induced by a small perturbation of their otherwise achiral electronic subsystems. The optical activity is described using the quantum-mechanical expressions for the rotatory strengths and dissymmetry factors introduced by Rosenfeld. We show that the rotatory strengths of optically active transitions are decomposed on electric dipole and magnetic dipole contributions, which correspond to the electric dipole and magnetic dipole transitions between the unperturbed quantum states. Remarkably, while the two kinds of rotatory strengths are of the same order of magnitude, the corresponding dissymmetry factors can differ by a factor of 10{sup 5}. By maximizing the dissymmetry of magnetic dipole absorption one can significantly enhance the enantioselectivity in the interaction of semiconductor nanocrystals with circularly polarized light. This feature may advance chiral and analytical methods, which will benefit biophysics, chemistry, and pharmaceutical science. The developed theory is illustrated by an example of intraband transitions inside a semiconductor nanocuboid, whose rotatory strengths and dissymmetry factors are calculated analytically.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Tip-Enhanced Multipolar Raman Scattering

We record nanoscale chemical images of thiobenzonitrile (TBN)-functionalized plasmonic gold nanocubes via tip-enhanced Raman spectroscopy (TERS). The spatially averaged optical response is dominated by conventional (dipolar) TERS scattering from TBN but also contains weaker spectral signatures in the 1225-1500 cm-1 region. The weak optical signatures dominate some of the recorded single pixel spectra. We can uniquely assign these Raman forbidden transitions to multipolar Raman scattering, which implicates spatially varying enhanced electric field gradients at plasmonic tip-sample nanojunctions. Specifically, we can assign observations of tip-enhanced electric dipole-magnetic dipole as well as electric dipole-electric quadrupole driven transitions. These signals need to be understood and accounted for in the interpretation of TERS spectral images, particularly in on-going quests aimed at chemical reaction mapping via TERS.

Wang, Chih-Feng↗
DOE OSTI2022

Time-Evolving Chirality Loss in Molecular Photodissociation Monitored by X-ray Circular Dichroism Spectroscopy

In this work, the ultrafast photoinduced chirality loss of 2-iodobutane is studied theoretically by time- and frequency-resolved X-ray circular dichroism (TRXCD) spectroscopy. Following an optical excitation, the iodine atom dissociates from the chiral center, which we capture by quantum non-adiabatic molecular dynamics simulations. At variable time delays after the pump, the resonant X-ray pulse selectively probes the iodine and carbon atom involved in the chiral dissociation through a selected core-to-valence transition. The TRXCD signal at the iodine L 1 edge accurately captures the timing of C–I photodissociation and thereby chirality loss, c.a 70 fs. The strong electric dipole–electric quadrupole (ED–EQ) response makes this signal particularly sensitive to vibronic coherence at the high X-ray regime. At the carbon K-edges, the signals monitor the molecular chirality of the 2-butyl radical photoproduct and the spin state of the iodine atom. The ED–EQ response is masked under the strong electric dipole-magnetic dipole response, making this signal intuitive for the electronic population. The evolution of the core electronic states and its chiral sensitivity is discussed. Overall, the element-specific TRXCD signal provides a detailed picture of molecular dynamics and offers a unique sensitive window into the time-dependent chirality of molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Transversely driven coherent beam oscillations and specifications for high-frequency ESR dipole power supply current ripple

We study coherent transverse beam oscillations in the EIC electron storage ring (ESR), to specify the tolerance for high-frequency ripple of the dipole magnet power supplies. To avoid unacceptable proton emittance growth from the oscillating beam-beam kick from the electrons, the amplitude of these oscillations at the proton betatron frequency needs to be limited to about 1e-4 fraction of the beam size at the interaction point. We show that the oscillations potentially caused by the ESR magnet dipole power supply ripple could be substantial, but still tolerable, if we account for the eddy current shielding in the vacuum chamber.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Non-resonant Raman optical activity from phase-space electronic structure theory

In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors (e.g., the electric-dipole–magnetic-dipole polarizability) and their nuclear derivatives along a set of vibrational modes. While these response functions are almost always computed within a Born–Oppenheimer (BO) framework, here we provide a natural interpretation of the electric-dipole–magnetic-dipole polarizability within phase space electronic structure theory, a beyond-BO model whereby the electronic structure depends on nuclear momentum (P) in addition to nuclear position (R). By coupling to nuclear momentum, phase space electronic structure theory is able to capture the asymmetric response of the electronic properties to an external field, in so far as for a vibrating (non-stationary) molecule, $\frac{∂μ}{∂B}$≠$\frac{∂m}{∂F}$, where μ and m are the electrical linear and magnetic dipoles, and F and B are electric and magnetic fields. As an example, for a prototypical methyloxirane molecule, we show that phase space electronic structure theory is able to deliver a reasonably good match with experimental results in a manner that is formally invariant to gauge origin G 0 —provided that one uses a complete basis or, alternatively, gauge invariant atomic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Measuring Magnets Transfer Functions in the NSRL Transport Line

The beamline at the NASA Space Radiation Laboratory (NSRL) is equipped with a range of magnets, including dipole magnets, dipole corrector magnets, quadrupole magnets, sextupole magnets, and octupole magnets. The magnet transfer function defines the relationship between the power supply currents and the corresponding magnet strengths. This note presents the measurements of the transfer functions for the dipole correctors and quadrupole magnet in the NSRL beamline.

43 PARTICLE ACCELERATORS↗