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At least 199 records · Page 11

2p x-ray absorption spectroscopy of 3d transition metal systems

This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculation and we discuss the wavefunction based methods, including multi-reference methods. We end the review with a discussion of the link between theory and experiment and discuss the open issues in the spectral analysis.

36 MATERIALS SCIENCE↗

High-resolution infrared spectroscopy of the asymmetric NO stretch band of jet-cooled nitromethane and assignment of the lowest four torsional states

A high-throughput CW slit-jet apparatus coupled to a high-resolution FTIR was used to record the asymmetric NO stretch band of nitromethane. The b-type band, including torsionally excited states with m ≤ 3, has been assigned for Ka" ≤ 10, J" ≤ 20. The ground state combination differences derived from these assigned levels were fit with the RAM36 program to give an RMS deviation of 0.0006 cm-1. The band origin is 1583.0 (+/- 0.1) cm-1 and the torsional level spacing is nearly identical to that in the ground state. The upper state levels are split into multiplets by perturbations. A subset of the available upper state combination differences for m = 0, Ka' ≤ 7, J' ≤ 10 were fit with the same program, but with rather poorer precision (0.01 cm-1) than for the ground state.

Dawadi, Mahesh B.↗

Axion induced SUSY breaking and focus point gaugino mediation

We consider a scenario where supersymmetry breaking, its mediation, and the cancellation of the theta parameter of SU(3) C are all caused by a single chiral multiplet. The string axion multiplet is a natural candidate of such a superfield. We show that the scenario provides a convincing basis of focus point gaugino mediation, where the electroweak scale is explained with a moderate tuning among the parameters of the theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ordinary and exotic mesons in the extended Linear Sigma Model

The extended Linear Sigma Model (eLSM) is a hadronic model based on the global symmetries of QCD and the corresponding explicit, anomalous, and spontaneous breaking patterns. In its basic three-flavor form, its mesonic part contains the dilaton/glueball as well as the nonets of pseudoscalar, scalar, vector, and axial–vector mesons, thus chiral symmetry is linearly realized. In the chiral limit and neglecting the chiral anomaly, only one term – within the dilaton potential – breaks dilatation invariance, and all terms are chirally symmetric. Spontaneous symmetry breaking is implemented by a generalization of the Mexican-hat potential, with explicit symmetry breaking responsible for its tilting. The overall mesonic phenomenology up to ~2 GeV is in agreement with the PDG compilation of masses and partial and total decay widths. The eLSM was enlarged in a straightforward way to include other conventional quark–antiquark nonets (pseudovector and orbitally excited vector mesons, tensor and axial-tensor mesons, radially excited (pseudo)scalar mesons, etc.), as well as two nonets of hybrid mesons, the lightest one with exotic quantum numbers J $\mathscr{PC}$ = 1 -+ not allowed for $\bar{q}q$ objects, such as the resonance π 1 (1600) and the recently discovered η 1 (1855) . In doing so, different types of chiral multiplets are introduced: heterochiral and homochiral multiplets, which differ in the way they transform under chiral transformations. Moreover, besides the scalar glueball that is present from the beginning as dilaton, other glueballs, the tensor, the pseudoscalar and the vector glueballs were coupled to the eLSM: the scalar resonance ƒ 0 (1710) turns out to be mostly gluonic, the tensor glueball couples strongly to vector mesons, and the pseudoscalar glueball couples sizably to $ππη'$ and can be assigned to X (2370) or X (2600). In all cases above, masses and decays can be analyzed allowing for a better understanding of both conventional and non-conventional mesons: whenever data are available, a comparison is performed and, when this is not the case, predictions of decay widths and decay ratios are outlined. The eLSM contains chiral partners on an equal footing and is therefore well suited for studies of chiral symmetry restoration at nonzero temperature and densities: this is done by coupling it to the Polyakov loop. Finally, the QCD phase diagram and the location of the critical endpoint were investigated within this framework.

Chiral symmetry↗

Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet

The 3d transition metals play a pivotal role in many charge transfer processes in catalysis and biology. X-ray absorption spectroscopy at the L-edge of metal sites probes metal 2p–3d excitations, providing key access to their valence electronic structure, which is crucial for understanding these processes. In this paper, we report L-edge absorption spectra of Mn II (acac) 2 and Mn III (acac) 3 complexes in solution, utilizing a liquid flatjet for X-ray absorption spectroscopy in transmission mode. With this, we derive absolute absorption cross-sections for the L-edge transitions with peak magnitudes as large as 12 and 9 Mb for Mn II (acac) 2 and Mn III (acac) 3 , respectively. We provide insight into the electronic structure with ab initio restricted active space calculations of these L-edge transitions, reproducing the experimental spectra with excellent agreement in terms of shapes, relative energies, and relative intensities for the two complexes. Crystal field multiplet theory is used to assign spectral features in terms of the electronic structure. Comparison to charge transfer multiplet calculations reveals the importance of charge transfer in the core-excited final states. Finally, on the basis of our experimental observations, we extrapolate the feasibility of 3d transition metal L-edge absorption spectroscopy using the liquid flatjet approach in probing highly dilute biological solution samples and possible extensions to table-top soft X-ray sources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Photoinduced Magnetic Exchange-Jump Promotes Ground State Biradical Electron Spin Polarization

Photoinduced electron spin polarization (ESP) is reported in the electronic ground states of three Pt(II) complexes that are comprised of two S = ½ nitronyl nitroxide (NN) radicals attached through different length para-phenylethynyl bridges to the 3,6 positions of a catecholate (CAT, donor) and 4,4’-di-tert-butyl-2,2’-bipyridine (bpy, acceptor). Complexes 1-3 have from 17 to 41 bonds separating NN radicals, and display cw-EPR spectra consistent with |J NN-NN | >> |a N |, |J NN-NN | ≥ |a N |, and |J NN-NN | < |a N |, respectively, where J NN-NN is the magnetic exchange coupling between NN radicals in the electronic ground state, and a N is the isotropic 14 N hyperfine coupling constant. Light-induced transient EPR spectra characterized as enhanced ground-state absorption were observed for all three complexes using 532 nm pulsed laser excitation into the ligand-to-ligand charge transfer (LL’CT) band of the (CAT)Pt(bpy) chromophore. The magnitude of the observed ESP increases in the order 1 < 2 < 3 and is inversely correlated with the magnitude of ground-state J NN-NN . In addition to the experimental observation net absorptive polarization in 1-3, light excitation also produces multiplet polarization in 2. Since the weak dipolar coupling leads to strong spectral overlap of the absorptive and emissive components, the multiplet polarization is not observed in 1 and 3 and is very weak in 2. Here, the ability to spin polarize multiple radical spins with a single photon is anticipated to advance new photoinduced multi qubit/qudit ESP protocols for quantum information science applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Atomic scale crystal field mapping of polar vortices in oxide superlattices

Polar vortices in oxide superlattices exhibit complex polarization topologies. Using a combination of electron energy loss near-edge structure analysis, crystal field multiplet theory, and first-principles calculations, we probe the electronic structure within such polar vortices in [(PbTiO 3 ) 16 /(SrTiO 3 ) 16 ] superlattices at the atomic scale. The peaks in Ti L-edge spectra shift systematically depending on the position of the Ti 4+ cations within the vortices i.e., the direction and magnitude of the local dipole. First-principles computation of the local projected density of states on the Ti 3d orbitals, together with the simulated crystal field multiplet spectra derived from first principles are in good agreement with the experiments.

36 MATERIALS SCIENCE↗

Resonant inelastic X-ray scattering tools to count 5 $f$ electrons of actinides and probe bond covalency

The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding properties of the actinides, are highly desirable. Here, we introduce two sensitive spectroscopic tools: one determines the number of localized 5f electrons on an actinide atom, and another assesses the covalent character of actinide-ligand bonding. Both tools are based on the multiplet structure present in actinide M 4 edge core-to-core resonant inelastic X-ray scattering (CC-RIXS) maps. The spectral intensity of different many-body final-state multiplets directly depends on the local many-electron ground-state symmetry including the local 5 f spin configuration. By comparing U M 4 edge CC-RIXS data for 21 U, Np, Pu and Am compounds, we demonstrate the ability to compare the number of localized 5 f electrons and bond covalency across the actinide series.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Mn L{sub 2,3}-edge X-ray absorption spectroscopic studies on charge-discharge mechanism of Li{sub 2}MnO{sub 3}

The redox reaction of Mn in Li{sub 2}MnO{sub 3} was studied by X-ray absorption spectroscopy and ab initio multiplet calculation. Associated with the de-intercalation of Li-ion, small but clear spectral changes were observed in Mn-L{sub 2,3} X-ray absorption near edge structure (XANES). The systematic ab initio multiplet calculations of Mn-L{sub 2,3} XANES revealed that the spectral changes in the experiment could not simply be ascribed to the change of the valency from Mn{sup 4+} to Mn{sup 5+} but can be explained well by the changes of local atomic structures around Mn{sup 4+} due to the Li de-intercalation. Our results suggest that the electronic state of oxygen should change during charging in Li{sub 2}MnO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Anisotropic orbital occupation and Jahn-Teller distortion of orthorhombic YMnO{sub 3} epitaxial films: A combined experimental and theoretical study on polarization-dependent x-ray absorption spectroscopy

The b-axis oriented orthorhombic YMnO{sub 3} (o-YMnO{sub 3}) epitaxial films on a YAlO{sub 3} (010) substrate were fabricated with pulsed-laser deposition. The anisotropic orbital occupation and Jahn-Teller (JT) distortion of an o-YMnO{sub 3} film were investigated with polarization-dependent x-ray absorption spectra and configuration-interaction multiplet-cluster calculations. A significant energy difference, ∼3.8 eV, for the main white line along E//b and E//a in polarization-dependent Mn K-edge spectra of o-YMnO{sub 3} indicates an extraordinary JT distortion and significant anisotropic Mn–O bonding within the ab plane in the o-YMnO{sub 3} film. Most importantly, although the orbital occupation of 3d electrons in o-YMnO{sub 3} films is almost the same as that in single crystalline o-DyMnO{sub 3}, the JT distortion of o-YMnO{sub 3} films is larger than that of single crystalline o-DyMnO{sub 3}, deduced from the multiplet calculations. We speculate that this JT distortion predominantly contributes to the origin of the cycloidal spin deformation in bulk o-YMnO{sub 3}, because of a suppressed nearest-neighbor superexchange interaction and an enhanced next-nearest-neighbor superexchange interaction. These complementary results provide insight into the origin of the E-type magnetic configuration of o-YMnO{sub 3}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Higher order corrections in minimal supergravity models of inflation

We study higher order corrections in new minimal supergravity models of a single scalar field inflation. The gauging in these models leads to a massive vector multiplet and the D-term potential for the inflaton field with a coupling g{sup 2} ∼ 10{sup −10}. In the de-Higgsed phase with vanishing g{sup 2}, the chiral and vector multiplets are non-interacting, and the potential vanishes. We present generic manifestly supersymmetric higher order corrections for these models. In particular, for a supersymmetric gravity model −R+R{sup 2} we derive manifestly supersymmetric corrections corresponding to R{sup n}. The dual version corresponds to a standard supergravity model with a single scalar and a massive vector. It includes, in addition, higher Maxwell curvature/scalar interaction terms of the Born-Infeld type and a modified D-term scalar field potential. We use the dual version of the model to argue that higher order corrections do not affect the last 60 e-foldings of inflation; for example the ξR{sup 4} correction is irrelevant as long as ξ < 10{sup 24}.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Hidden-strangeness tetraquarks in the dynamical diquark model

The dynamical diquark model describes multiquark exotic hadrons in terms of diquark components nucleated by heavy quarks and successfully explains multiple features of hidden-charm and hidden-bottom exotics. Here, we apply the model to the marginally heavy case of hidden-strange states to probe whether mesons near 2 GeV with peculiar properties, such as 𝜙⁡(2170), 𝑓 2 ⁡(2340), and 𝑋⁡(2370), are possible tetraquark candidates. We calculate spin-multiplet average masses using potentials obtained through lattice simulations and quark models, and we also describe the detailed spectra of the expected multiplets as a diagnostic to discern the nature of future hadrons likely to be discovered in this mass region by experiments at facilities such as BESIII, JLab, and the EIC.

Bound states↗

Spin-orbit exciton in a honeycomb lattice magnet CoTiO 3 : Revealing a link between magnetism in d - and f -electron systems

We carried out inelastic neutron scattering to study the spin-orbital (SO) exciton in a single crystal sample of CoTiO 3 as a function of temperature. CoTiO 3 is a honeycomb magnet with dominant XY-type magnetic interaction and an A-type antiferromagnetic order below T N ≈ 38 K. We found that the SO exciton becomes softer, but acquires a larger bandwidth in the paramagnetic phase, compared to that in the magnetically ordered phase. Moreover, an additional mode is only observed in the intermediate temperature range, as the sample is warmed up above the lowest accessible temperature below T N . Such an unusual temperature dependence observed in this material suggests that its ground states (an S eff = 1 2 doublet) and excited states multiplets are strongly coupled, and therefore cannot be treated independently, as often done in a pseudo-spin model. Furthermore, our observations can be explained by a multi-level theory within random phase approximation that explicitly takes into account both the ground and excited multiplets. The success of our theory, which is originally developed to explain temperature dependence of magnetic excitations in the rare-earth magnets, highlight the similarity between the magnetic excitations in rare-earth systems and those in transition metal systems with strong spin orbit coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Adaptive variational ground state preparation for spin-1 models on qubit-based architectures

Here, we apply the adaptive variational quantum imaginary time evolution (AVQITE) method to prepare ground states of one-dimensional spin S = 1 models. We compare different spin-to-qubit encodings (standard binary, Gray, unary, and multiplet) with regard to the performance and quantum resource cost of the algorithm. Using state-vector simulations, we study two well-known spin-1 models: the Blume-Capel model of transverse-field Ising spins with single-ion anisotropy, and the XXZ model with single-ion anisotropy. We consider system sizes of up to 20 qubits, which corresponds to spin-1 chains up to length 10. We determine the dependence of the number of CNOT gates in the AVQITE state preparation circuit on the encoding, the initial state, and the choice of operator pool in the adaptive method. Independent of the choice of encoding, we find that the CNOT gate count scales cubically with the number of spins for the Blume-Capel model and quartically for the anisotropic XXZ model. However, the multiplet and Gray encodings present smaller prefactors in the scaling relations. These results provide useful insights for the implementation of AVQITE on quantum hardware.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spectroscopic Evidence for Strong Quantum Spin Fluctuations with Itinerant Character in YFe 2 Ge 2

We report x-ray absorption and photoemission spectroscopy of the electronic structure in the normal state of metallic YFe 2 Ge 2 . The data reveal evidence for large fluctuating spin moments on the Fe sites, as indicated by exchange multiplets appearing in the Fe 3s core-level photoemission spectra, even though the compound does not show magnetic order. The magnitude of the multiplet splitting is comparable to that observed in the normal state of the Fe-pnictide superconductors. This shows a connection between YFe 2 Ge 2 and the Fe-based superconductors even though it contains neither pnictogens nor chalcogens. Finally, the implication is that the chemical range of compounds showing at least one of the characteristic magnetic signatures of the Fe-based superconductors is broader than previously thought.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Influence of 73 Rb on the ashes of accreting neutron stars

We find that the proton separation energy, S(p), of 73 Rb is –640(40) keV, deduced from the observation of β-delayed ground-state protons following the decay of 73 Sr. This lower-limit determination of the proton separation energy of 73 Rb coupled with previous upper limits from nonobservation, provides a full constraint on the mass excess with ΔM ( 73 Rb) = –46.01 ± 0.04 MeV. With this new mass excess and the excitation energy of the J π = 5/2 – isobaric-analog state (T = 3/2) in 73 Rb, an improved constraint can be put on the mass excess of 73Sr using the isobaric-multiplet mass equation (IMME), and we find ΔM( 73 Sr) = –31.98 ± 0.37 MeV. Furthermore, these new data were then used to study the composition of ashes on accreting neutron stars following Type I x-ray bursts. Counterintuitively, we find that there should be an enhanced fraction of A > 102 nuclei with more negative proton separation energies at the 72 Kr rp-process waiting point. Larger impurities of heavier nuclei in the ashes of accreting neutron stars will impact the cooling models for such astrophysical scenarios.

79 ASTRONOMY AND ASTROPHYSICS↗

Born-Oppenheimer potentials for $SU$(3) gauge theory

We develop parametrizations of eight of the lowest Born-Oppenheimer potentials for quarkonium hybrid mesons as functions of the separation r of the static quark and antiquark sources. The parameters are determined by fitting results calculated using pure SU⁡(3) lattice gauge theory. The parametrizations have the correct limiting behavior at small r, where the potentials form multiplets associated with gluelumps. They have the correct limiting behavior at large r, where the potentials form multiplets associated with excitations of a relativistic string. There is a narrow avoided crossing in the small-r region between two potentials with the same Born-Oppenheimer quantum numbers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Non-Abelian dark matter and dark radiation

We propose a new class of dark matter models with unusual phenomenology. What is ordinary about our models is that dark matter particles are WIMPs, they are weakly coupled to the Standard Model and have weak scale masses. What is unusual is that they come in multiplets of a new "dark" non-Abelian gauge group with milliweak coupling. The massless dark gluons of this dark gauge group contribute to the energy density of the universe as a form of weakly self-interacting dark radiation. In this paper we explore the consequences of having i.) dark matter in multiplets ii.) self-interacting dark radiation and iii.) dark matter which is weakly coupled to dark radiation. We find that i.) dark matter cross sections are modified by multiplicity factors which have significant consequences for collider searches and indirect detection, ii.) dark gluons have thermal abundances which affect the CMB as dark radiation. Unlike additional massless neutrino species the dark gluons are interacting and have vanishing viscosity and iii.) the coupling of dark radiation to dark matter represents a new mechanism for damping the large scale structure power spectrum. A combination of additional radiation and slightly damped structure is interesting because it can remove tensions between global ΛCDM fits from the CMB and direct measurements of the Hubble expansion rate (H 0 ) and large scale structure (σ 8 ).

79 ASTRONOMY AND ASTROPHYSICS↗