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At least 163 records · Page 9

Spectroscopic classification, variability, and SED of the Fermi -detected CSS 3C 286: the radio-loudest NLS1 galaxy?

ABSTRACT 3C 286 is a well-known calibrator source in radio astronomy. It is also one of very few compact steep-spectrum (CSS) sources detected in γ-rays. Here, we perform a detailed spectroscopic and variability analysis and present the first quasi-simultaneous optical to X-ray spectral energy distribution (SED) in order to reveal physical mechanisms that dominate its emission at different wavelengths, and arrive at a reliable optical source classification. The first main result of our study reveals several pitfalls when applying simple broad- or narrow-line Seyfert 1 (BLS1 or NLS1) classification criteria that only look at the [O iii]–Hβ complex. [O iii] and Hβ can be dominated by the same outflow components, in which case full width at half-maximum (Hβ) is no reliable classification criterion, and extinction by intrinsic or intervening material can make the highest velocity Hβ component undetectable. After careful combination of all information from ultraviolet (UV)–optical spectra along with multiwavelength data, we confirm that 3C 286 can be classified as NLS1 galaxy, with line properties and supermassive black hole mass (of order 108 M⊙ and accreting near the Eddington limit) close to the BLS1 regime, making it an important borderline object. The quasi-simultaneous SED taken with Swift shows a sharp rise in the optical–UV, implying the presence of a strong accretion-disc component with extreme UV excess, consistent with emission-line diagnostics. Finally, we report the discovery of X-ray variability of 3C 286, plausibly dominated by jet emission, and variable by at least a factor of ∼4. This result suggests to exercise caution when using 3C 286 as radio calibrator in high-resolution radio very long baseline interferometry observations.

Yao, Su↗

Predicting the X-ray Absorption Spectrum of Ozone with Single Configuration State Functions

X-ray absorption spectra (XAS) of biradicaloid species are often thought to represent a challenge to theoretical methods. This has led to the testing of recently developed multireference techniques on the XAS of ozone, but reproduction of the experimental spectral profile has proven difficult. We utilize a minimal model consisting of a single configuration state function (CSF) per excited state to model core-level excitations of ozone, with the orbitals of each CSF optimized using the restricted open-shell Kohn–Sham (ROKS) method. This protocol leads to semiquantitative agreement with experimental XAS. In fact, we find that low-lying core-hole excited states in biradicaloids can be approximated with individual CSFs, despite the presence of multireference character in the ground state. Here, we also report that the 1s → π* and 1s → σ* transitions have quite distinct widths for O 3 . This reveals the importance of sampling over a representative range of geometries from the vibrational ground state for properly assessing the accuracy of electronic structure methods against experiments instead of the popular procedure of uniformly broadening stick spectra at the equilibrium geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Strong Evidence for N 9 and the Limits of Existence of Atomic Nuclei

The boundaries of the Chart of Nuclides contain exotic isotopes that possess extreme proton-to-neutron asymmetries. Here we report on strong evidence of 9 N, one of the most exotic proton-rich isotopes where more than one half of its constitute nucleons are unbound. With seven protons and two neutrons, this extremely proton-rich system would represent the first-known example of a ground-state five-proton emitter. Here, the invariant-mass spectrum of its decay products can be fit with two peaks whose energies are consistent with the theoretical predictions of an open-quantum-system approach, however we cannot rule out the possibility that only a single resonance-like peak is present in the spectrum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Pressure control of the spin reorientation transition in the rare-earth orthoferrite YbFeO 3

YbFeO 3 is exceptional among the rare-earth orthoferrites for having the lowest spin-reorientation transition (SRT) temperature, T SRT ≃8K, which makes it particularly appealing to examine the interplay between noncollinear magnetism of the Fe sublattice and quasi-one-dimensional XXZ effective S = 1/2 chains of Yb 3+ moments. Our paper focuses on the magnetic dynamics of YbFeO 3 using inelastic neutron scattering (INS), at temperatures below and above the SRT, under an applied hydrostatic pressure of 2 GPa, and in magnetic fields up to 4 T. The low-energy zero-field excitation spectrum at ambient pressure and temperatures below the SRT is dominated by a gapped magnon mode of the Yb subsystem at 0.84 meV with a dispersion only in the [00L] direction. Above T SRT , a continuum appears on top of the magnon mode because of temperature population of the magnon band, and the gap decreases to around 0.4 meV. The INS spectra in the magnetic field, both above and below T SRT , are characterized by two well-separated gapped modes. The SRT is clearly visible at low fields B < 1T, but it gradually disappears at higher magnetic fields. The hydrostatic pressure of p = 2GPa effectively reduces the transition width, ΔT SRT , and keeps the SRT at higher fields up to B≃3T. Here, we discuss the effect of the applied pressure in the frame of the modified mean-field theory and show that in the vicinity of the T SRT the pressure tunes the fourth-order anisotropy constant that effectively reduces the ΔT SRT .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Coordinated time variability of multi-phase ultra-fast outflows in J132216.25 + 052446.3

ABSTRACT We present a time variability analysis of broad absorption lines (BAL; spread over the velocity range of 5800–29 000 km s−1) seen in the spectrum of J132216.25 + 052446.3 (zem = 2.04806) at ten different epochs spanning over 19 yr. The strongest absorption component (BAL-A; spread over 5800–9900 km s−1) is made up of several narrow components having velocity separations close to C iv doublet splitting. The C iv, N v, and Si iv absorption from BAL-A show correlated optical depth variability without major changes in the velocity structure. A very broad and shallow absorption (BAL-C; spread over the velocity range 15 000–29 000 km s−1) emerged during our monitoring period coinciding with a dimming episode of J1322 + 0524. All the identified absorption lines show correlated variability with the equivalent widths increasing with decreasing flux. This together with the C iv emission line variability is consistent with ionization being the main driver of the correlated variability. The observed UV-continuum variations are weaker than what is required by the photoionization models. This together with a scatter in the C iv equivalent width at a given continuum flux can be understood if variations of the C iv ionizing photons are much larger than that of the UV continuum, the variations in the ionizing photon and UV fluxes are not correlated and/or the covering factor of the flow varies continuously. We suggest BAL-A is produced by a stable clumpy outflow located beyond the broad emission line region and BAL-C is a newly formed wind component located near the accretion disc and both respond to changes in the ionizing continuum.

79 ASTRONOMY AND ASTROPHYSICS↗

The Carnegie Supernova Project I: Spectroscopic analysis of stripped-envelope supernovae

An analysis leveraging 170 optical spectra of 35 stripped-envelope (SE) core-collapse supernovae (SNe) observed by the Carnegie Supernova Project I and published in a companion paper is presented. Mean template spectra were constructed for the SNe IIb, Ib, and Ic subtypes, and parent ions associated with designated spectral features are identified with the aid of the spectral synthesis code SYNAPPS. Our modeled mean spectra suggest the ~6150 Å feature in SNe IIb may have an underlying contribution due to silicon, while the same feature in some SNe Ib may have an underlying contribution due to hydrogen. Standard spectral line diagnostics consisting of pseudo-equivalent widths (pEWs) and blue-shifted Doppler velocity were measured for each of the spectral features. Correlation matrices and rolling mean values of both spectral diagnostics were constructed. A principle component analysis (PCA) was applied to various wavelength ranges of the entire dataset and suggests clear separation among the different SE SN subtypes, which follows from trends previously identified in the literature. In addition, our findings reveal the presence of two SNe IIb subtypes, a select number of SNe Ib displaying signatures of weak, high-velocity hydrogen, and a single SN Ic with evidence of weak helium features. Our PCA results can be leveraged to obtain robust subtyping of SE SNe based on a single spectrum taken during the so-called photospheric phase, separating SNe IIb from SNe Ib with ~80% completion.

79 ASTRONOMY AND ASTROPHYSICS↗

Phase-Exchange-Driven Wake-Up and Fatigue in Ferroelectric Hafnium Zirconium Oxide Films

Ferroelectric hafnium zirconium oxide holds great promise for a broad spectrum of complementary metal–oxide–semiconductor (CMOS) compatible and scaled microelectronic applications, including memory, low-voltage transistors, and infrared sensors, among others. An outstanding challenge hindering the implementation of this material is polarization instability during field cycling. Herein, the nanoscale phenomena contributing to both polarization fatigue and wake-up are reported. Using synchrotron X-ray diffraction, the conversion of non-polar tetragonal and polar orthorhombic phases to a non-polar monoclinic phase while field cycling devices comprising noble metal contacts is observed. This phase exchange accompanies a diminishing ferroelectric remanent polarization and provides device-scale crystallographic evidence of phase exchange leading to ferroelectric fatigue in these structures. A reduction in the full width at half-maximum of the superimposed tetragonal (101) and orthorhombic (111) diffraction reflections is observed to accompany wake-up in structures comprising tantalum nitride and tungsten electrodes. Combined with polarization and relative permittivity measurements, the observed peak narrowing and a shift in position to lower angles is attributed, in part, to a phase exchange of the non-polar tetragonal to the polar orthorhombic phase during wake-up. These results provide insight into the role of electrodes in the performance of hafnium oxide-based ferroelectrics and mechanisms driving wake-up and fatigue, and demonstrate a non-destructive means to characterize the phase changes accompanying polarization instabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analysis of coherent Thomson scattering from a low temperature plasma

In this work, the spectrum of coherent Thomson scattering (CTS) induced by a periodic ponderomotive perturbation in a low-density low temperature plasma is considered. The analysis is performed for the case when the period of the resulting optical lattice is less than the Debye screening length in the plasma by solving an electron Boltzmann equation, where the total force is the sum of the periodic force due to the optical lattice and the electrostatic force due to self-consistent electric field in the plasma. An analogy between the CTS spectra calculated here and coherent Rayleigh scattering spectra in a neutral gas is established. For relatively low intensity for the optical lattice, the calculated CTS spectra are nearly Gaussian with widths slightly wider than the incoherent Thomson widths. We demonstrate that at higher intensities the line shape narrows and saturates to a width approximately half of that found at low lattice intensities. The proportionality of the spectral width to the square root of the electron temperature allows one to extract the electron temperature from the saturated spectra. Possible application of CTS for remote measuring the electron temperature in plasma is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comparative Evaluation of Spectral Methods for Robust Reactor Noise Estimation

Reactor noise analysis provides a noninvasive means to determine neutron kinetic parameters from stochastic fluctuations in detector signals. However, standard cross-power spectral density (CPSD) analyses can be sensitive to numerical processing choices, which may introduce processing-dependent systematic shifts in estimates of the prompt neutron decay constant (α) and limit reproducibility. This study uses a hybrid multitaper–Welch spectral estimator to analyze subcritical noise measurements from a fast-spectrum critical assembly. The decay constant α was extracted using three frequency-domain methods: the CPSD, the magnitude-squared coherence (MSC), and the generalized magnitude-squared coherence (GMSC). These coherence-based estimators normalize detector auto-spectral structure and are expected to reduce the sensitivity of fitted α values to processing parameters. A Sobol global sensitivity analysis identified which numerical inputs most strongly influence the fitted values of α. All estimators produced a linear dependence of α on inverse count rate, with delayed-critical extrapolations near 1.7 × 10 4 s −1 , in agreement within 8% of MCNP6.3 KOPTS benchmark calculations. Sensitivity results show that while the CPSD depends on both time-bin width and taper selection, the MSC and GMSC are dominated by time-bin width alone, indicating reduced parameter coupling and greater robustness to processing variability. These findings demonstrate the feasibility and practical value of coherence-based spectral estimators for extracting α from reactor noise and support their broader application to multi-detector and irregular datasets in subcritical system characterization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Vibrational spectroscopy of uranium tetrafluoride hydrates

Uranium tetrafluoride (UF 4 ) is an important intermediate in the production of UF6 and nuclear fuel. Historical characterization of UF 4 with Raman spectroscopy was plagued with ambiguity until the first accurate Raman spectrum was published by our group in 2016. Although generally considered to be relatively stable, UF 4 can hydrolyze to form numerous UF 4 hydrates that may play a role in future uranium waste forms. In contrast to anhydrous UF 4 , the hydrates, with their OH stretch and HOH bending modes, can be spectroscopically characterized by the type and degree of water bonding in the crystal lattice, which can yield additional information about their crystal structure. Herein, vibrational spectroscopy (Raman and infrared) was used to characterize three different UF 4 hydrates: UF 4 (H 2 O) 0.33 , U 3 F 12 (H 2 O), and UF 4 (H 2 O) 2.5 . Spectra show the different hydrates vary in the number of observed bands, full-width half-maximum of the bands, and band intensity. These differences are due to varying interactions between the OH stretch and HOH bending modes with UF 4 and the polymeric UF 4 structure in the crystal lattice. These vibrational data, in combination with spectral fitting and crystallographic structures measured with powder X-ray diffraction and single crystal X-ray diffraction, provide unique details on the location of water molecules in the crystal lattice of hydrated UF 4 , and provide an interesting contrast to the vibrational spectra of anhydrous UF 4 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS 2 ) nanoribbons: Density functional vs. many body theory

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons exhibit interesting properties due to reduced dimensionality, quantum confinement, and edge states, which make them suitable for various electronic and optoelectronic applications. In a previous work conducted by our group, we demonstrated that the edge bands evolved with bending can tune the optical properties for various widths of TMD nanoribbons. Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. Here, in this following work, we investigate the interaction between the edge and the defect states in tungsten disulfide (WS 2 ) nanoribbons with lines of W- or S-atom vacancies defects under different bending conditions, using density functional theory (DFT). To gain understanding about the limits of density functional approximations, we compare results on band gaps and energies of defect states with quasiparticle GW. We reveal interesting semiconductor-metal phase transitions, suggesting potential applications in nanoelectronics or molecular electronics. We also calculate the optical absorption of the bent and defective nanoribbons with the many-body GW-BSE (Bethe-Salpeter equation) approach, revealing a tunable optical spectrum and diverse exciton states in the defective WS 2 nanoribbons.

36 MATERIALS SCIENCE↗

Evaluation of gamma-ray transmission through rectangular collimator slits for application in nuclear fuel spectrometry

Gamma-ray spectrometry is widely applied in several science fields, and in particular in non-destructive gamma scanning and gamma emission tomography of irradiated nuclear fuel. Usually, a collimator is used in the experimental setup, to selectively interrogate a region of interest in the fuel. For the optimization of instrument design, as well as for planning measurement campaigns, predictive models for the transmitted gamma-ray intensity through the collimator are needed. Commonly, Monte Carlo Radiation Transport tools are used for accurate prediction of gamma-ray transport, however, the long computation time requirements when used in low-efficiency experimental setups present challenges. Here, the full-energy peak intensity transmitted through a rectangular collimator slit was examined. A uniform planar surface source emitting isotropically was considered, and the rate of photons reaching an ideal counter plane on the opposite side of the collimator was evaluated by analytical integration. To find a closed-form primitive function, some idealizations were required, and thereby parametric models were obtained for the optical field of view, dependent on slit dimensions (length, height and width) and source-to-collimator distance. For contributions from outside the optical field of view, where a closed-form expression cannot be found, fast numerical integral methods were instead used. The results were validated using the Monte Carlo code MCNP6 and show an agreement within three percent for the numerical method. For the analytical method, deviations up to tens of percent were obtained, which is deemed to still be sufficient for instrument design and measurement planning, where often the order of magnitude of the count rate is not a priori known. The method is planned for use in iterative optimization routines in the design of Gamma Emission Tomography devices, as well as for the prediction of gamma spectra obtained in the planning of fuel inspections. An application of the proposed method was demonstrated in spectrum prediction for a short cooling-time fuel rod test from the Halden reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

High-resolution infrared spectroscopy of jet cooled CH 2 Br radicals: The symmetric CH stretch manifold and absence of nuclear spin cooling

Direct laser absorption of a slit supersonic discharge expansion provides the first high-resolution spectroscopic results on the symmetric CH stretch excitation (ν 1 ) of the bromomethyl (CH 2 Br) radical in the ground electronic state. Narrowband (<1 MHz) mid-infrared radiation is produced by difference-frequency generation of two visible laser beams, with the open shell halohydrocarbon radical generated by electron dissociative attachment of CH 2 Br 2 in a discharge and rapidly cooled to T rot = 18 ± 1 K in the subsequent slit-jet supersonic expansion. A rovibrational structure in the radical spectrum is fully resolved, as well as additional splittings due to spin-rotation effects and 79 Br/ 81 Br isotopologues in natural abundance. Spectroscopic constants and band origins are determined by fitting the transition frequencies to a non-rigid Watson Hamiltonian, yielding results consistent with a vibrationally averaged planar radical and an unpaired electron in the out-of-plane p π orbital. Additionally, extensive satellite band structure from a vibrational hot band is observed and analyzed. The hot band data is compared to CFOUR/VPT2 (CCSD(T)cc-pVQZ) ab initio anharmonic predictions of the vibration rotation alpha matrix, which permits unambiguous assignment to CH 2 symmetric-stretch excitation built on the singly excited CH 2 out-of-plane bending mode (ν 1 + ν 4 ← ν 4 ). Longitudinal cooling of the Doppler width in the slit-jet expansion geometry also reveals partially resolved hyperfine structure on transitions out of the lowest angular momentum states in excellent agreement with predictions based on microwave studies. High level ab initio MOLPRO calculations [CCSD(T)-f12b/VnZ-f12 (n = 3, 4, CBS)] are also performed with explicitly correlated f12 electron methods for the out-of-plane CH 2 bending mode over the halogen series CH 2 X (X = F, Cl, Br, I), which clearly reveals a non-planar geometry for X = F (with a ΔE ≈ 0.3 kcal/mol barrier) and yet planar equilibrium geometries for X = Cl, Br, and I. Finally, a detailed Boltzmann analysis of the transition intensities provides support for negligible collisional equilibration of the entangled H atom nuclear spin states on the few hundred microsecond time scale and high collision densities of a slit supersonic expansion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Onset of interfacial waves in the terahertz spectrum of a nanoparticle suspension

We used inelastic x-ray scattering to gain insight into the complex terahertz dynamics of a diluted Au-nanoparticle suspension in glycerol. Here, we observe that, albeit sparse, Au nanoparticles leave clear signatures on the dynamic response of the system, the main one being an additional mode propagating at the nanoparticle-glycerol interface. A Bayesian inferential analysis of the line shape reveals that such a mode, at variance with conventional acoustic modes, keeps a hydrodynamiclike behavior well beyond the continuous limit and down to subnanometer distances.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A method to predict texture effect on ion beam channeling analysis of polycrystals and the application to study the mosaic spreading effect in highly oriented pyrolytic graphite

We propose a method to convert the channeling Rutherford backscattering spectrum yield map of a single crystal to a polycrystal through a matrix rotation technique. The rotation matrix is determined by the deviation of the crystal axial direction from the original z axis. The final yield map is created after averaging the rotated yields using the texture function as the weight factor. For highly oriented pyrolytic graphite (HOPG) exhibiting mosaic spread, the method leads to a Gaussian kernel averaging of the map obtained from a single crystal. The yield map of a single crystal is obtained by a simulation of ion trajectories in a potential field described by Moliere screened Coulomb potentials. Yield maps are calculated under various σ values (standard deviations of mosaic spread). The simulated results are compared with experimental results obtained using 1.2 MeV alpha particle. σ is extracted through the best fitting, demonstrating that the method can be used to obtain texture details. The effects of mosaic spread on minimum yield χ min and the half-width at half maximum of angular scans ψ ½ are systematically modeled and compared with previous theoretical equations. The study also shows that previous theoretical equations are valid only at small σ values. The proposed method can be applied to any type of polycrystal and is not limited to HOPG. It provides near-surface mosaic spread and crystallography information with a longitudinal depth resolution of tens of nanometers and is not influenced by grain shapes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

High precision real-time insertion device and monochromator synchronization at NSLS-II

We report that insertion devices have become the dominant photon source at synchrotron and free electron laser light source facilities the world over. Undulators, characterized by their small deflection parameter, exhibit a high degree of constructive interference in photon production from high energy charged particle beams leading to very high photon rates at specific harmonics of the fundamental frequency with relatively narrow spectral widths. Spectroscopic measurements of interest typically span several of these harmonic widths, which requires precision adjustment of an undulator’s magnetic gap to maintain peak flux within the much narrower bandwidth of a beamline monochromator at the desired energy. High precision insertion device controls are developed at NSLS-II including real-time linked control of monochromator hardware allowing for fast, high precision, hardware triggered, spectroscopic measurements. Furthermore, this fast fly scan method is described, compared statistically for self consistency, and shown to be far superior in both efficiency and accuracy as compared to standard step scan measurements.

36 MATERIALS SCIENCE↗

On the analysis of signal peaks in pulse-height spectra

The estimation of the signal location and intensity of a peak in a pulse height spectrum is important for X- ray and γ-ray spectroscopy, charged-particle spectrometry, liquid chromatography, and many other subfields. However, both the ‘‘centroid’’ and ‘‘signal intensity’’ of a peak in a pulse-height spectrum are ill-defined quantities and different methods of analysis will yield different numerical results. Here, we apply three methods of analysis. Method A is based on simple count summation and is likely the technique most frequently applied in practice. The analysis is straightforward and fast, and does not involve any statistical modeling. We find that it provides reliable results only for high signal-to-noise data, but has severe limitations in all other cases. Method B employs a Bayesian model to extract signal counts and centroid from the measured total and background counts. The resulting values are derived from the respective posteriors and, therefore, have a rigorous statistical meaning. The method makes no assumptions about the peak shape. It yields reliable and relatively small centroid uncertainties. However, it provides relatively large signal count uncertainties. Method C makes a strong assumption regarding the peak shape by fitting a Gaussian function to the data. Furthermore, the fit is based again on a Bayesian model. Although Method C requires careful consideration of the Gaussian width (usually given by the detector resolution) used in the fitting, it provides reliable values and relatively small uncertainties both for the signal counts and the centroid.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Directive giant upconversion by supercritical bound states in the continuum

Photonic bound states in the continuum (BICs), embedded in the spectrum of free-space waves with diverging radiative quality factor, are topologically non-trivial dark modes in open-cavity resonators that have enabled important advances in photonics. However, it is particularly challenging to achieve maximum near-field enhancement, as this requires matching radiative and non-radiative losses. Here we propose the concept of supercritical coupling, drawing inspiration from electromagnetically induced transparency in near-field coupled resonances close to the Friedrich–Wintgen condition. Supercritical coupling occurs when the near-field coupling between dark and bright modes compensates for the negligible direct far-field coupling with the dark mode. This enables a quasi-BIC field to reach maximum enhancement imposed by non-radiative loss, even when the radiative quality factor is divergent. Our experimental design consists of a photonic-crystal nanoslab covered with upconversion nanoparticles. Near-field coupling is finely tuned at the nanostructure edge, in which a coherent upconversion luminescence enhanced by eight orders of magnitude is observed. The emission shows negligible divergence, narrow width at the microscale and controllable directivity through input focusing and polarization. This approach is relevant to various physical processes, with potential applications for light-source development, energy harvesting and photochemical catalysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗