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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations

Identification of many Rydberg states in iodobenzene, especially from the first and fourth ionization energies (IE{sub 1} and IE{sub 4}, X{sup 2}B{sub 1} and C{sup 2}B{sub 1}), has become possible using a new ultraviolet (UV) and vacuum-ultraviolet (VUV) absorption spectrum, in the region 29 000-87 000 cm{sup −1} (3.60-10.79 eV), measured at room temperature with synchrotron radiation. A few Rydberg states based on IE{sub 2} (A{sup 2}A{sub 2}) were found, but those based on IE{sub 3} (B{sup 2}B{sub 2}) are undetectable. The almost complete absence of observable Rydberg states relating to IE{sub 2} and IE{sub 3} (A{sup 2}A{sub 2} and B{sup 2}B{sub 2}, respectively) is attributed to them being coupled to the near-continuum, high-energy region of Rydberg series converging on IE{sub 1}. Theoretical studies of the UV and VUV spectra used both time-dependent density functional (TDDFT) and multi-reference multi-root doubles and singles-configuration interaction methods. The theoretical adiabatic excitation energies, and their corresponding vibrational profiles, gave a satisfactory interpretation of the experimental results. The calculations indicate that the UV onset contains both 1{sup 1}B{sub 1} and 1{sup 1}B{sub 2} states with very low oscillator strength, while the 2{sup 1}B{sub 1} state was found to lie under the lowest ππ{sup ∗} 1{sup 1}A{sub 1} state. All three of these {sup 1}B{sub 1} and {sup 1}B{sub 2} states are excitations into low-lying σ{sup ∗} orbitals. The strongest VUV band near 7 eV contains two very strong ππ{sup ∗} valence states, together with other weak contributors. The lowest Rydberg 4b{sub 1}6s state (3{sup 1}B{sub 1}) is very evident as a sharp multiplet near 6 eV; its position and vibrational structure are well reproduced by the TDDFT results.

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

X-ray absorption and resonant inelastic x-ray scattering (RIXS) show the presence of Cr{sup +} at the surface and in the bulk of CrF{sub 2}

X-Ray absorption and resonant inelastic x-ray scattering (RIXS) spectra of CrF{sub 2} recorded at the chromium L{sub 2,3} are presented. An atomic multiplet crystal field calculation is compared with the experimental data. Experiment and theory are in agreement once the calculation includes three chromium oxidation states, namely Cr{sup +}, Cr{sup 2+}, and Cr{sup 3+}. X-Ray absorption allows a direct determination of the surface oxidation, while the RIXS spectra shows the presence of these three oxidation states in the sample bulk. To give a quantitative interpretation of the RIXS data the effect of the incomming and outgoing photon penetration depth and self-absorption must be considered. For the much simpler case of MnF{sub 2}, with only one metal oxidation state, the measured RIXS spectra relative intensities are found to be proportional to the square of the sample attenuation length.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Exploiting adiabatically switched RF-field for manipulating spin hyperpolarization induced by parahydrogen

A method for precise manipulation of non-thermal nuclear spin polarization by switching a RF-field is presented. The method harnesses adiabatic correlation of spin states in the rotating frame. A detailed theory behind the technique is outlined; examples of two-spin and three-spin systems prepared in a non-equilibrium state by Para-Hydrogen Induced Polarization (PHIP) are considered. We demonstrate that the method is suitable for converting the initial multiplet polarization of spins into net polarization: compensation of positive and negative lines in nuclear magnetic resonance spectra, which is detrimental when the spectral resolution is low, is avoided. Such a conversion is performed for real two-spin and three-spin systems polarized by means of PHIP. Potential applications of the presented technique are discussed for manipulating PHIP and its recent modification termed signal amplification by reversible exchange as well as for preparing and observing long-lived spin states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Spectroscopic analysis of the NIR emission in Tm implanted Al{sub x}Ga{sub 1-x}N layers

Al{sub x}Ga{sub 1-x}N samples, with different AlN molar fractions, x = 0, 0.15, 0.77, and 1, grown by halide vapor phase epitaxy were implanted with Tm ions. Photoluminescence (PL) measurements revealed that after thermal annealing all the samples exhibit intraionic Tm{sup 3+} luminescence. In samples with x > 0, the low temperature emission is dominated by the lines that appear in the near infrared (NIR) spectral region, corresponding to the overlapped {sup 1}G{sub 4} → {sup 3}H{sub 5} and {sup 3}H{sub 4} → {sup 3}H{sub 6} multiplet transitions. A detailed spectroscopic analysis of NIR emission of the thulium implanted and annealed Al{sub x}Ga{sub 1-x}N layers is presented by using temperature dependent steady-state PL, room temperature PL excitation, and time resolved PL. The results indicate that the excitonic features sensitive to the alloy disorder are involved in the excitation population processes of the Tm{sup 3+} luminescence and the highest thermal stability for the NIR emission occurs for the AlN:Tm sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Hyperfine interactions of constituent quarks and the mass spectrum of tetraquark states

The simplest form of the Hyperfine Interaction (HFI) of quarks is a color-spin interaction, sometimes called Fermi-Breit (FB) HFI. For conventional hadrons, this HFI for quark-antiquark (qq) pairs is twice as strong as the same HFI for quark-quark (qq or qq) pairs, but this difference is absorbed into the different HFI constants for mesons and baryons, which are free parameters of the fits. For tetraquarks, however, qqHFI is only half as strong as the qq/qqHFI and both kinds of pairs coexist within the same state. Hence it is worth investigating a model with different fit constants for qq and qq/q pairs. We have investigated 3 models of spin-color HFI for light scalar tetraquarks: 2 models with single constants for both kinds of pairs and one model with different fit constants. The light scalar nonet is chosen because of a lack of other experimentally observed multiplets interpretable as pure exotic states. Since even the nonet contains only 3 particles with distinct masses (i. e. 3 fit points), the constituent quark masses had to be taken from conventional hadron fits obtained in our previous work. The two-constant model did not prove to be a viable alternative to the one-constant models. © 2019 Author(s).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Here we present the formalism and implementation for calculations of spin–orbit couplings (SOCs) using the Breit–Pauli Hamiltonian and non-relativistic wave functions described by the restricted active space configuration interaction (RASCI) method with general excitation operators of spin-conserving spin-flipping, ionizing, and electron-attaching types. The implementation is based on the application of the Wigner–Eckart theorem within the spin space, which enables the calculation of the entire SOC matrix based on the explicit calculation of just one transition between the two spin multiplets. Numeric results for a diverse set of atoms and molecules highlight the importance of a balanced treatment of correlation and adequate basis sets and illustrate the overall robust performance of RASCI SOCs. The new implementation is a useful addition to the methodological toolkit for studying spin-forbidden processes and molecular magnetism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spectrally resolved polarization angle across the motional Stark effect spectrum

A new diagnostic technique has been developed that couples a spectrometer and an image-intensified camera into the traditional motional Stark effect (MSE) system on DIII-D. The image-intensified camera syncs with the photo-elastic modulators to spectrally resolve the Stokes parameters across the Stark multiplet. Polarization dependent phase shift, likely from a plasma facing mirror, leads to the spectropolarimeter measuring a variation in the polarization angle across the MSE spectrum of ∼8°.

Victor, B. S. (ORCID:0000000212512922)↗
DOE OSTI2024

The CXSFIT spectral fitting code: Past, present and future

Magnetically confined plasma experiments generate a wealth of spectroscopic data. The first step toward extracting physical parameters is to fit a spectral model to the often complex spectra. The CXSFIT (Charge eXchange Spectroscopy FITting) spectral fitting code was originally developed for fitting charge exchange spectra on JET from the late 1980s onward and has been further developed over decades to keep up with the needs of the users. The primary use is to efficiently fit a large number of spectra with many constrained Gaussian spectral lines of which the physical parameters can be coupled in a user-friendly manner. More recent additions to the code include time-dependent couplings between parameters, flexible background subtraction, and a non-linear coupling scheme between fit parameters. The latter was a pre-requisite for implementing Zeeman and motional Stark effect multiplets in the library of spectral features. The ability to save and replay “fit recipes,” even when multiple iterations are required, has ensured the traceability of the results and is one of the keys to the longevity and success of the code. The code is also in use on other tokamaks (AUG, ST-40) and to fit data from other spectroscopic diagnostics on JET. In this paper, we document the current capabilities and philosophy behind the structure of the code, including some of the algorithms used to calculate spectral features numerically efficiently. We also provide an outline of how CXSFIT could be transferred into a framework that would be able to meet the spectral fitting requirements of future devices, such as ITER.

Delabie, Ephrem G.↗
DOE OSTI2026

Interplay of Kondo physics with incommensurate charge density waves in CeTe 3

CeTe 3 is a 2-dimensional (2D) Van der Waals (VdW) material with incommensurate charge density waves (CDW), extremely high transition temperature (T CDW ), and a large momentum-dependent CDW gap that leaves a significant portion of the Fermi surface intact. It is also considered to be a weak Kondo system, a property unexpected for a material with incommensurate CDW, where each atomic site is slightly different. Here, we study the properties of the CDW state in several RTe3 (R is rare earth) materials and examine the hybridization of itinerant states with the localized Ce 4f multiplet in CeTe 3 by using angle resolved photoemission spectroscopy. We find that the renormalization of the itinerant states originating from the hybridization with the deeper localized 4f states at −260 meV is k−dependent and extends to the Fermi level. As these localized states are far from the Fermi level, the observed hybridization affects the effective masses only marginally and does not lead to heavy fermions. However, since the same renormalizing mechanism normally leads to the heavy fermion physics when the localized 4f states are near the Fermi level, our observation of its strong k−dependence suggests that this could be the reason for discrepancy between the heavy masses in specific heat and light ones in Shubnikov de Haas oscillations, often observed in heavy fermions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spectroscopic study of GdVO{sub 4} : Yb + Er crystals

GdVO{sub 4} crystals doped with different erbium and ytterbium concentrations have been grown in order to study their spectroscopic and kinetic properties and identify the nature of active centres in them. Their polarised transmission and luminescence spectra have been used to construct energy level diagrams of the Er{sup 3+} ion. The lifetime of the lower level of the {sup 4}I{sub 11/2} excited-state multiplet has been shown to decrease markedly with increasing ytterbium concentration. Inequivalent erbium centres have been observed to form in the crystals with increasing ytterbium concentration. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex

Hemoglobin and myoglobin are oxygen-binding proteins with S = 0 heme {FeO 2 } 8 active sites. The electronic structure of these sites has been the subject of much debate. This study uses Fe K-edge X-ray absorption spectroscopy (XAS) and 1s2p resonant inelastic X-ray scattering (RIXS) to study oxyhemoglobin and a related heme {FeO 2 } 8 model compound, [(pfp)Fe(1-MeIm)(O 2 )] (pfp = meso-tetra(α,α,α,α- o -pivalamido-phenyl)porphyrin, or TpivPP, 1-MeIm = 1-methylimidazole) (pfpO 2 ), which was previously analyzed using L-edge XAS. The K-edge XAS and RIXS data of pfpO 2 and oxyhemoglobin are compared with the data for low-spin Fe II and Fe III [Fe(tpp)(Im) 2 ] 0/+ (tpp = tetra-phenyl porphyrin) compounds, which serve as heme references. The X-ray data demonstrate that pfpO 2 is similar to Fe II , while oxyhemoglobin is qualitatively similar to Fe III , but with significant quantitative differences. Density-functional theory (DFT) calculations show that the cjontrast between pfpO 2 and oxyhemoglobin is due to a distal histidine H bond to O 2 and the less hydrophobic environment in the protein, which lead to more backbonding into the O 2 . A valence bond configuration interaction multiplet model is used to analyze the RIXS data and show that pfpO 2 is dominantly Fe II with 6–8% Fe III character, while oxyhemoglobin has a very mixed wave function that has 50–77% Fe III character and a partially polarized Fe–O 2 π-bond.

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

Spectroscopic evidence of spin-state excitation in d-electron correlated semiconductor FeSb 2

Iron antimonide (FeSb 2 ) has been investigated for decades due to its puzzling electronic properties. It undergoes the temperature-controlled transition from an insulator to an ill-defined metal, with a cross-over from diamagnetism to paramagnetism. Extensive efforts have been made to uncover the underlying mechanism, but a consensus has yet to be reached. While macroscopic transport and magnetic measurements can be explained by different theoretical proposals, the essential spectroscopic evidence required to distinguish the physical origin is missing. In this paper, through the use of X-ray absorption spectroscopy and atomic multiplet simulations, we have observed the mixed spin states of 3d 6 configuration in FeSb 2 . Furthermore, we reveal that the enhancement of the conductivity, whether induced by temperature or doping, is characterized by populating the high-spin state from the low-spin state. Our work constitutes vital spectroscopic evidence that the electrical/magnetical transition in FeSb 2 is directly associated with the spin-state excitation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

THE FLARE-ONA OF EK DRACONIS

EK Draconis (HD 129333: G1.5 V) is a well-known young (50 Myr) solar analog. In 2012, Hubble Space Telescope returned to EK Dra to follow up a far-ultraviolet (FUV) SNAPshot visit by Cosmic Origins Spectrograph (COS) two years earlier. The brief SNAP pointing had found surprisingly redshifted, impulsively variable subcoronal “hot-line” emission of Si iv 1400 Å (T ∼ 8 × 10{sup 4} K). Serendipitously, the 2012 follow-on program witnessed one of the largest FUV flares ever recorded on a sunlike star, which again displayed strong redshifts (downflows) of 30–40 km s{sup −1}, even after compensating for small systematics in the COS velocity scales, uncovered through a cross-calibration by Space Telescope Imaging Spectrograph (STIS). The (now reduced, but still substantial) ∼10 km s{sup −1} hot-line redshifts outside the flaring interval did not vary with rotational phase, so cannot be caused by “Doppler imaging” (bright surface patches near a receding limb). Density diagnostic O iv] 1400 Å multiplet line ratios of EK Dra suggest n{sub e} ∼ 10{sup 11} cm{sup −3}, an order of magnitude larger than in low-activity solar twin α Centauri A, but typical of densities inferred in large stellar soft X-ray events. The self-similar FUV hot-line profiles between the flare decay and the subsequent more quiet periods, and the unchanging but high densities, reinforce a long-standing idea that the coronae of hyperactive dwarfs are flaring all the time, in a scale-free way; a flare-ona if you will. In this picture, the subsonic hot-line downflows probably are a byproduct of the post-flare cooling process, something like “coronal rain” on the Sun. All in all, the new STIS/COS program documents a complex, energetic, dynamic outer atmosphere of the young sunlike star.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

THE CURIOUS CASE OF THE ALPHA PERSEI CORONA: A DWARF IN SUPERGIANT'S CLOTHING?

Alpha Persei (HD 20902: F5 Iab) is a luminous, nonvariable supergiant located at the blue edge of the Cepheid instability strip. It is one of the brightest coronal X-ray sources in the young open cluster bearing its name, yet warm supergiants as a class generally avoid conspicuous high-energy activity. The Cosmic Origins Spectrograph on the Hubble Space Telescope has recently uncovered additional oddities. The 1290-1430 A far-ultraviolet (FUV) spectrum of {alpha} Per is dominated by photospheric continuum emission, with numerous superposed absorption features, mainly stellar. However, the normal proxies of coronal activity, such as the Si IV 1400 A doublet (T {approx} 8 x 10{sup 4} K), are very weak, as are the chromospheric C II 1335 A multiplet (T {approx} 3 x 10{sup 4} K) and O I 1305 A triplet. In fact, the Si IV features of {alpha} Per are not only narrower than those of later, G-type supergiants of similar L{sub X}/L{sub bol}, but are also fainter (in L{sub SiIV}/L{sub bol}) by two orders of magnitude. Further, a reanalysis of the ROSAT pointing on {alpha} Per finds the X-ray centroid offset from the stellar position by 9'', at a moderate level of significance. The FUV and X-ray discrepancies raise the possibility that the coronal source might be unrelated to the supergiant, perhaps an accidentally close dwarf cluster member; heretofore unrecognized in the optical, lost in the glare of the bright star.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

HUBBLE SPACE TELESCOPE/ADVANCED CAMERA FOR SURVEYS OBSERVATIONS OF EUROPA'S ATMOSPHERIC ULTRAVIOLET EMISSION AT EASTERN ELONGATION

We report results of a Hubble Space Telescope (HST) campaign with the Advanced Camera for Surveys to observe Europa at eastern elongation, i.e., Europa's leading side, on 2008 June 29. With five consecutive HST orbits, we constrain Europa's atmospheric O I 1304 A and O I 1356 A emissions using the prism PR130L. The total emissions of both oxygen multiplets range between 132 {+-} 14 and 226 {+-} 14 Rayleigh. An additional systematic error with values on the same order as the statistical errors may be due to uncertainties in modeling the reflected light from Europa's surface. The total emission also shows a clear dependence of Europa's position with respect to Jupiter's magnetospheric plasma sheet. We derive a lower limit for the O{sub 2} column density of 6 x 10{sup 18} m{sup -2}. Previous observations of Europa's atmosphere with the Space Telescope Imaging Spectrograph in 1999 of Europa's trailing side show an enigmatic surplus of radiation on the anti-Jovian side within the disk of Europa. With emission from a radially symmetric atmosphere as a reference, we searched for an anti-Jovian versus sub-Jovian asymmetry with respect to the central meridian on the leading side and found none. Likewise, we searched for departures from a radially symmetric atmospheric emission and found an emission surplus centered around 90 deg. west longitude, for which plausible mechanisms exist. Previous work about the possibility of plumes on Europa due to tidally driven shear heating found longitudes with strongest local strain rates which might be consistent with the longitudes of maximum UV emissions. Alternatively, asymmetries in Europa's UV emission can also be caused by inhomogeneous surface properties, an optically thick atmospheric contribution of atomic oxygen, and/or by Europa's complex plasma interaction with Jupiter's magnetosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

THE IMPACT OF QUANTUM INTERFERENCE BETWEEN DIFFERENT J-LEVELS ON SCATTERING POLARIZATION IN SPECTRAL LINES

The spectral line polarization produced by optically pumped atoms contains a wealth of information on the thermal and magnetic structure of a variety of astrophysical plasmas, including that of the solar atmosphere. A correct decoding of such information from the observed Stokes profiles requires a clear understanding of the effects that radiatively induced quantum interference (or coherence) between pairs of magnetic sublevels produces on these observables, in the absence of and in the presence of magnetic fields of arbitrary strength. Here we present a detailed theoretical investigation of the role of coherence between pairs of sublevels pertaining to different fine-structure J-levels, clarifying when it can be neglected for facilitating the modeling of the linear polarization produced by scattering processes in spectral lines. To this end, we apply the quantum theory of spectral line polarization and calculate the linear polarization patterns of the radiation scattered at 90 Degree-Sign by a slab of stellar atmospheric plasma, both taking into account and neglecting the above-mentioned quantum interference. Particular attention is given to the {sup 2}S - {sup 2}P, {sup 5}S - {sup 5}P, and {sup 3}P - {sup 3}S multiplets. We point out the observational signatures of this kind of interference and analyze its sensitivity to the energy separation between the interfering levels, to the amount of emissivity in the background continuum radiation, to lower-level polarization, and to the presence of a magnetic field. Some interesting applications to the following spectral lines are also presented: Ca II H and K, Mg II h and k, Na I D{sub 1} and D{sub 2}, the Ba II 4554 #Angstrom# and 4934 #Angstrom# resonance lines, the Cr I triplet at 5207 #Angstrom#, the O I triplet at 7773 #Angstrom#, the Mg I b-lines, and the H{alpha} and Ly{alpha} lines of H I.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

DYNAMICAL FRICTION AROUND SUPERMASSIVE BLACK HOLES

The density of stars in galactic bulges is often observed to be flat or slowly rising inside the influence radius of the supermassive black hole (SMBH). Attributing the dynamical-friction force to stars moving more slowly than the test body, as is commonly done, is likely to be a poor approximation in such a core since there are no stars moving more slowly than the local circular velocity. We have tested this prediction using large-scale N-body experiments. The rate of orbital decay never drops precisely to zero, because stars moving faster than the test body also contribute to the frictional force. When the contribution from the fast-moving stars is included in the expression for the dynamical-friction force, and the changes induced by the massive body on the stellar distribution are taken into account, Chandrasekhar's theory is found to reproduce the rate of orbital decay remarkably well. However, this rate is still substantially smaller than the rate predicted by Chandrasekhar's formula in its most widely used forms, implying longer timescale for inspiral. Motivated by recent observations that suggest a parsec-scale core around the Galactic center (GC) SMBH, we investigate the evolution of a population of stellar-mass black holes (BHs) as they spiral into the center of the Galaxy. After {approx}10 Gyr, we find that the density of BHs can remain substantially less than the density in stars at all radii; we conclude that it would be unjustified to assume that the spatial distribution of BHs at the GC is well described by steady-state models. One consequence is that rates of capture of BHs by the SMBH at the Galactic center (extreme-mass-ratio inspirals) may be much lower than in standard models. When capture occurs, inspiraling BHs often reach the gravitational-radiation-dominated regime while on orbits that are still highly eccentric; even after the semimajor axis has decreased to values small enough for detection by space-based interferometers, eccentricities can be large enough that the efficient analysis of gravitational wave signals would require the use of eccentric templates. We finally study the orbital decay of satellite galaxies into the central region of giant ellipticals and discuss the formation of multi nuclei and multiplet of black holes in such systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

HST AND OPTICAL DATA REVEAL WHITE DWARF COOLING, SPIN, AND PERIODICITIES IN GW LIBRAE 3-4 YEARS AFTER OUTBURST

Since the large amplitude 2007 outburst which heated its accreting, pulsating white dwarf, the dwarf nova system GW Librae has been cooling to its quiescent temperature. Our Hubble Space Telescope ultraviolet spectra combined with ground-based optical coverage during the third and fourth year after outburst show that the fluxes and temperatures are still higher than quiescence (T = 19,700 K and 17,300 K versus 16,000 K pre-outburst for a log g = 8.7 and d = 100 pc). The K{sub wd} of 7.6 {+-} 0.8 km s{sup -1} determined from the C I {lambda}1463 absorption line, as well as the gravitational redshift implies a white dwarf mass of 0.79 {+-} 0.08 M{sub Sun }. The widths of the UV lines imply a white dwarf rotation velocity v sin i of 40 km s{sup -1} and a spin period of 209 s (for an inclination of 11 deg and a white dwarf radius of 7 Multiplication-Sign 10{sup 8} cm). Light curves produced from the UV spectra in both years show a prominent multiplet near 290 s, with higher amplitude in the UV compared to the optical, and increased amplitude in 2011 versus 2010. As the presence of this set of periods is intermittent in the optical on weekly timescales, it is unclear how this relates to the non-radial pulsations evident during quiescence.

79 ASTRONOMY AND ASTROPHYSICS↗