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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Analysis of the S{sub 2}←S{sub 0} vibronic spectrum of the ortho-cyanophenol dimer using a multimode vibronic coupling approach

The S{sub 2}←S{sub 0} vibronic spectrum of the ortho-cyanophenol dimer (oCP){sub 2} is analyzed in a joint experimental and theoretical investigation. Vibronic excitation energies up to 750 cm{sup −1} are covered, which extends our previous analysis of the quenching of the excitonic splitting in this and related species [Kopec et al., J. Chem. Phys. 137, 184312 (2012)]. As we demonstrate, this necessitates an extension of the coupling model. Accordingly, we compute the potential energy surfaces of the ortho-cyanophenol dimer (oCP){sub 2} along all relevant normal modes using the approximate second-order coupled cluster method RI-CC2 and extract the corresponding coupling constants using the linear and quadratic vibronic coupling scheme. These serve as the basis to calculate the vibronic spectrum. The theoretical results are found to be in good agreement with the experimental highly resolved resonant two-photon ionization spectrum. This allows to interpret key features of the excitonic and vibronic interactions in terms of nodal patterns of the underlying vibronic wave functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Generating rotating spacetime in Ricci-based gravity: naked singularity as a black hole mimicker

Motivated by the lack of rotating solutions sourced by matter in General Relativity as well as in modified gravity theories, in this work we extend a recently discovered exact rotating solution of the minimal Einstein-scalar theory to its counterpart in Eddington-inspired Born-Infeld gravity coupled to a Born-Infeld scalar field. This is accomplished with the implementation of a well-developed mapping between solutions of Ricci-Based Palatini theories of gravity and General Relativity. The new solution is parametrized by the scalar charge and the Born-Infeld coupling constant apart from the mass and spin of the compact object. Compared to the spacetime prior to the mapping, we find that the high-energy modifications at the Born-Infeld scale are able to suppress but not remove the curvature divergence of the original naked null singularity. Depending on the sign of the Born-Infeld coupling constant, these modifications may even give rise to an additional timelike singularity exterior to the null one. In spite of that, both of the naked singularities before and after the mapping are capable of casting shadows, and as a consequence of the mapping relation, their shadows turn out to be identical as seen by a distant observer on the equatorial plane. Even though the scalar field induces a peculiar oblateness to the appearance of the shadow with its left and right endpoints held fixed, the closedness condition for the shadow contour sets a small upper bound on the absolute value of the scalar charge, which leads to observational features of the shadow closely resembling those of a Kerr black hole.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Connection formulas for thermal density functional theory

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Trajectory surface hopping study of the O({sup 3}P) + C{sub 2}H{sub 2} reaction dynamics: Effect of collision energy on the extent of intersystem crossing

Intersystem crossing (ISC) dynamics plays an important role in determining the product branching in the O({sup 3}P) + C{sub 2}H{sub 2} reaction despite the necessarily small spin-orbit coupling constant values. In this study we investigate the effect of collision energy on the extent of the contribution of a spin non-conserving route through ISC dynamics to the product distributions at the initial collision energies 8.2, 9.5, and 13.1 kcal/mol. A direct dynamics trajectory surface hopping method is employed with potential energy surfaces generated at the unrestricted B3LYP/6-31G(d,p) level of theory to perform nonadiabatic dynamics. To make our calculation simpler, nonadibatic transitions were only considered at the triplet-singlet intersections. At the crossing points, Landau-Zener transition probabilities were calculated using spin-orbit coupling constant values computed at the same geometry. The Landau-Zener model for the title reaction is validated against a more rigorous Tully's fewest switches method and found to be working reasonably well as expected because of weak spin-orbit coupling. We have compared our results with the recent crossed molecular beam experiments and observed a very good agreement with respect to the primary product branching ratios. Our calculation revealed that there is no noticeable effect of the initial collision energy on the overall product distributions that corroborates the recent experimental findings. Our calculation indicates, however, that the extent of intersystem crossing contributions varies significantly with collision energy, needed to be verified, experimentally.

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

BICEP/ Keck XII: Constraints on axionlike polarization oscillations in the cosmic microwave background

Here, we present a search for axionlike polarization oscillations in the cosmic microwave background (CMB) with observations from the Keck Array . A local axion field induces an all-sky, temporally sinusoidal rotation of CMB polarization. A CMB polarimeter can thus function as a direct-detection experiment for axionlike dark matter. We develop techniques to extract an oscillation signal. Many elements of the method are generic to CMB polarimetry experiments and can be adapted for other datasets. As a first demonstration, we process data from the 2012 observing season to set upper limits on the axion-photon coupling constant in the mass range 10 – 21 – 10 – 18 eV , which corresponds to oscillation periods on the order of hours to months. We find no statistically significant deviations from the background model. For periods larger than 24 hr (mass m < 4.8 × 10 – 20 eV ), the median 95% confidence upper limit is equivalent to a rotation amplitude of 0.68°, which constrains the axion-photon coupling constant to g Φ γ < ( 1.1 × 10 – 11 GeV – 1 ) m / ( 10 – 21 eV ) , if axionlike particles constitute all of the dark matter. The constraints can be improved substantially with data already collected by the BICEP series of experiments. Current and future CMB polarimetry experiments are expected to achieve sufficient sensitivity to rule out unexplored regions of the axion parameter space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Study of decuplet baryon resonances from lattice QCD

Here, a lattice QCD study of the strong decay width and coupling constant of decuplet baryons to an octet baryon-pion state is presented. The transfer matrix method is used to obtain the overlap of lattice states with decuplet baryon quantum numbers on the one hand and octet baryon-pion quantum numbers on the other as an approximation of the matrix element of the corresponding transition. By making use of leading-order effective field theory, the coupling constants as well as the widths for the various decay channels are determined. The transitions studied are Δ → π N , Σ* → Λπ, Σ* → Σπ and Ξ* → Ξπ. We obtain results for two ensembles of N f = 2 + 1 dynamical fermion configurations: one using domain wall valence quarks on a staggered sea at a pion mass of 350 MeVand a box size of 3.4 fm and a second one using domain wall sea and valence quarks at pion mass 180 MeV and box size 4.5 fm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Toward more accurate adiabatic connection approach for multireference wavefunctions

A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to compute the dynamic correlation within the complete active space self-consistent field and density matrix renormalization group (DMRG) models. Practical realizations of AC have been based on two approximations: (i) fixing one- and two-electron reduced density matrices (1- and 2-RDMs) at the zero-coupling constant limit and (ii) extended random phase approximation (ERPA). This work investigates the effect of removing the “fixed-RDM” approximation in AC. The analysis is carried out for two electronic Hamiltonian partitionings: the group product function- and the Dyall Hamiltonians. Exact reference AC integrands are generated from the DMRG full configuration interaction solver. Two AC models are investigated, employing either exact 1- and 2-RDMs or their second-order expansions in the coupling constant in the ERPA equations. Calculations for model molecules indicate that lifting the fixed-RDM approximation is a viable way toward improving the accuracy of existing AC approximations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Resurgence and Lefschetz thimble in three-dimensional $\mathcal{N}=2$ supersymmetric Chern–Simons matter theories

We study a certain class of supersymmetric (SUSY) observables in three-dimensional N=2 SUSY Chern–Simons (CS) matter theories and investigate how their exact results are related to the perturbative series with respect to coupling constants given by inverse CS levels. We show that the observables have non-trivial resurgent structures by expressing the exact results as a full transseries consisting of perturbative and non-perturbative parts. As real mass parameters are varied, we encounter Stokes phenomena at an infinite number of points, where the perturbative series becomes non-Borel-summable due to singularities on the positive real axis of the Borel plane. We also investigate the Stokes phenomena when the phase of the coupling constant is varied. For these cases, we find that the Borel ambiguities in the perturbative sector are canceled by those in non-perturbative sectors and end up with an unambiguous result which agrees with the exact result even on the Stokes lines. We also decompose the Coulomb branch localization formula, which is an integral representation for the exact results, into Lefschetz thimble contributions and study how they are related to the resurgent transseries. We interpret the non-perturbative effects appearing in the transseries as contributions of complexified SUSY solutions which formally satisfy the SUSY conditions but are not on the original path integral contour.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Delineating the polarized and unpolarized partonic structure of the nucleon

Reports on our latest extractions of parton distribution functions of the nucleon are given. First an overview of the recent JR14 upgrade of our unpolarized PDFs, including NNLO determinations of the strong coupling constant and a discussion of the role of the input scale in parton distribution analysis. In the second part of the talk recent results on the determination of spin-dependent PDFs from the JAM collaboration are reported, including a careful treatment of hadronic and nuclear corrections, as well as reports on the impact of present and future data in our understanding of the spin of the nucleon.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Revisiting the axion bounds from the Galactic white dwarf luminosity function

It has been shown that the shape of the luminosity function of white dwarfs (WDLF) is a powerful tool to check for the possible existence of DFSZ-axions, a proposed but not yet detected type of weakly interacting particles. With the aim of deriving new constraints on the axion mass, we compute in this paper new theoretical WDLFs on the basis of WD evolving models that incorporate the feedback of axions on the thermal structure of the white dwarf. We find that the impact of the axion emission into the neutrino emission can not be neglected at high luminosities M{sub Bol}∼< 8) and that the axion emission needs to be incorporated self-consistently into the evolution of the white dwarfs when dealing with axion masses larger than m{sub a} cos {sup 2}β∼> 5 meV (i.e. axion-electron coupling constant g{sub ae}∼> 1.4× 10{sup -13}). We went beyond previous works by including 5 different derivations of the WDLF in our analysis. Then we have performed χ{sup 2}-tests to have a quantitative measure of the agreement between the theoretical WDLFs — computed under the assumptions of different axion masses and normalization methods --- and the observed WDLFs of the Galactic disk. While all the WDLF studied in this work disfavour axion masses in the range suggested by asteroseismology m{sub a} cos {sup 2}β∼> 10 meV; g{sub ae}∼> 2.8× 10{sup -13}) lower axion masses can not be discarded from our current knowledge of the WDLF of the Galactic Disk. A larger set of completely independent derivations of the WDLF of the galactic disk as well as a detailed study of the uncertainties of the theoretical WDLFs is needed before quantitative constraints on the axion-electron coupling constant can be made.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Measurement of the proton spin structure at long distances

Measuring the spin structure of protons and neutrons tests our understanding of how they arise from quarks and gluons, the fundamental building blocks of nuclear matter. At long distances, the coupling constant of the strong interaction becomes large, requiring non-perturbative methods to calculate quantum chromodynamics processes, such as lattice gauge theory or effective field theories. In this work, we report proton spin structure measurements from scattering a polarized electron beam off polarized protons. The spin-dependent cross-sections were measured at large distances, corresponding to the region of low momentum transfer squared between 0.012 and 1.0GeV 2 . This kinematic range provides unique tests of chiral effective field theory predictions. Our results show that a complete description of the nucleon spin remains elusive, and call for further theoretical works, for example, in lattice quantum chromodynamics. Finally, our data extrapolated to the photon point agree with the Gerasimov–Drell–Hearn sum rule, a fundamental prediction of quantum field theory that relates the anomalous magnetic moment of the proton to its integrated spin-dependent cross-sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Spectroscopic properties of oxygen vacancies in LaAlO 3

Oxygen vacancies in LaAlO 3 (LAO) play an important role in the formation of the two-dimensional electron gas observed at the LaAlO 3 /SrTiO 3 interface and affect the performance of MOSFETs using LAO as a gate dielectric. However, their spectroscopic properties are still poorly understood, which hampers their experimental identification. Here we predict the absorption spectra and ESR parameters of oxygen vacancies in LAO using periodic and embedded cluster methods and density functional theory (DFT). The structure, charge distribution, and spectroscopic properties of the neutral (V 0 O) and charged (V + O and V 2+ O ) oxygen vacancies in cubic and rhombohedral LaAlO 3 are investigated. The highest intensity optical transitions [calculated using time-dependent DFT (TDDFT)], from the oxygen vacancy states to the conduction-band states have onsets at 3.5 and 4.2 eV for V 0 O and 3.6 eV for V + O in rhombohedral LAO and 3.3 and 4.0 eV for V 0 O and 3.4 eV for V + O in cubic LAO, respectively. Also reported are the isotropic g value (2.004026) and hyperfine coupling constants of V + O , which are compared to the experimental data obtained using electron spin resonance (ESR) spectroscopy, and accurately predict both the position and the width (3 mT) of its ESR signature. These results may further facilitate the experimental identification of oxygen vacancies in LAO and help to establish their role at the LAO/STO interfaces and in nanodevices using LAO.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required

We highlight a simple strategy for computing the magnetic coupling constants, J, for a complex containing two multiradical centers. On the assumption that the system follows Heisenberg Hamiltonian physics, J is obtained from a spin-flip electronic structure calculation where only a single electron is excited (and spin-flipped), from the single reference with maximum S{sup ^}{sub z}, M, to the M − 1 manifold, regardless of the number of unpaired electrons, 2M, on the radical centers. In an active space picture involving 2M orbitals, only one β electron is required, together with only one α hole. While this observation is extremely simple, the reduction in the number of essential configurations from exponential in M to only linear provides dramatic computational benefits. This (M, M − 1) strategy for evaluating J is an unambiguous, spin-pure, wave function theory counterpart of the various projected broken symmetry density functional theory schemes, and likewise gives explicit energies for each possible spin-state that enable evaluation of properties. The approach is illustrated on five complexes with varying numbers of unpaired electrons, for which one spin-flip calculations are used to compute J. Some implications for further development of spin-flip methods are discussed.

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

Local renormalization group functions from quantum renormalization group and holographic bulk locality

Here, the bulk locality in the constructive holographic renormalization group requires miraculous cancellations among various local renormalization group functions. The cancellation is not only from the properties of the spectrum but from more detailed aspects of operator product expansions in relation to conformal anomaly. It is remarkable that one-loop computation of the universal local renormalization group functions in the weakly coupled limit of the N = 4 super Yang-Mills theory fulfils the necessary condition for the cancellation in the strongly coupled limit in its SL(2, Z) duality invariant form. From the consistency between the quantum renormalization group and the holographic renormalization group, we determine some unexplored local renormalization group functions (e.g. diffusive term in the beta function for the gauge coupling constant) in the strongly coupled limit of the planar N = 4 super Yang-Mills theory.

1/N Expansion↗
NASA NTRS1990

The microwave spectrum of the AlO radical

The rotational spectrum of the aluminum monoxide radical in the ground electronic state X 2Sigma(+) was observed in the millimeter- and submillimeter-wave region. Aluminum monoxide radicals were generated directly in a flow reactor absorption cell by the reaction of N2O with aluminum vaporized from a high-temperature crucible. The observed spectrum was analyzed to yield molecular constants including the rotational constant, centrifugal distortion constant, spin-rotation interaction constant, magnetic hyperfine interaction constants, and nuclear quadrupole coupling constant.

Yamada, Chikashi↗
DOE OSTI2015

Effects of Zn additions to highly magnetoelastic FeGa alloys

Fe{sub 1−x}M{sub x} (M = Ga, Ge, Si, Al, Mo and x ∼ 0.18) alloys offer an extraordinary combination of magnetoelasticity and mechanical properties. They are rare-earth-free, can be processed using conventional deformation techniques, have high magnetic permeability, low hysteresis, and low magnetic saturation fields, making them attractive for device applications such as actuators and energy harvesters. Starting with Fe-Ga as a reference and using a rigid-band-filling argument, Zhang et al. predicted that lowering the Fermi level by reducing the total number of electrons could enhance magnetoelasticity. To provide a direct experimental validation for Zhang's hypothesis, elemental additions with lower-than-Ga valence are needed. Of the possible candidates, only Be and Zn have sufficient solubility. Single crystals of bcc Fe-Ga-Zn have been grown with up to 4.6 at. % Zn in a Bridgman furnace under elevated pressure (15 bars) in order to overcome the high vapor pressure of Zn and obtain homogeneous crystals. Single-crystal measurements of magnetostriction and elastic constants allow for the direct comparison of the magnetoelastic coupling constants of Fe-Ga-Zn with those of other magnetoelastic alloys in its class. The partial substitution of Ga with Zn yields values for the magnetoelastic coupling factor, −b{sub 1}, comparable to those of the binary Fe-Ga alloy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

H{sub 2}—AgCl: A spectroscopic study of a dihydrogen complex

H{sub 2}—AgCl has been observed on a Fourier transform microwave spectrometer equipped with laser ablation source and determined to be a dihydrogen complex. Transitions up to J = 3–2 have been measured and analyzed for four isotopologues of the complex containing ortho and para H{sub 2}. The ortho and para spin states have been included in one fit, a deviation from the typical H{sub 2} complex. Rotational constants B and C, centrifugal distortion constants Δ{sub J} and Δ{sub JK}, nuclear electric quadrupole coupling constants χ{sub aa}, χ{sub bb}, and χ{sub cc} for {sup 35}Cl and {sup 37}Cl have been fit for both spin states while nuclear spin-nuclear spin constants D{sub aa}, D{sub bb}, and D{sub cc}, and nuclear spin-rotation constant C{sub aa} have been reported for the ortho spin state. Quantum chemical calculations predict a strong bonding interaction and the strength of the complex has been related to reported χ{sub aa} and Δ{sub J} values amongst a host of comparable species, including the AgCl monomer itself. Bond lengths have been determined for Ag—Cl, Ag—H{sub 2} center-of-mass, and H—H and are reported.

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

Weak production of strange particles and η mesons off the nucleon

The strange particle production induced by (anti)neutrino off nucleon has been studied for |ΔS| = 0 and |ΔS| = 1 channels. The reactions those we have considered are for the production of single kaon/antikaon, eta and associated particle production processes. We have developed a microscopical model based on the SU(3) chiral Lagrangian. The basic parameters of the model are f{sub π}, the pion decay constant, Cabibbo angle, the proton and neutron magnetic moments and the axial vector coupling constants for the baryons octet. For antikaon production we have also included Σ*(1385) resonance and for eta production S{sub 11}(1535) and S{sub 11}(1650) resonances are included.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗