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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 577 records · Page 32

IUE and optical observations of MV Lyrae at intermediate and low states

Ultraviolet observations of MV Lyrae were obtained with the aid of the International Ultraviolet Explorer (IUE) spacecraft on 1979 December 2 when MV Lyr was at a normal low state and on 1980 December 8. The optical observations were obtained at Kitt Peak, Lick Observatory, and the University of Washington Observatory with various image-tube scanners and photometers. The photometric colors were found to be very blue at the very low state and at the normal low state. Robinson et al. (1981) have identified three components in their very low-state optical spectra. The significance of the observations is discussed.

Szkody, P.↗

Quantum chemical studies of a model for peptide bond formation. 3. Role of magnesium cation in formation of amide and water from ammonia and glycine

The SN2 reaction between glycine and ammonia molecules with magnesium cation Mg2+ as a catalyst has been studied as a model reaction for Mg(2+)-catalyzed peptide bond formation using the ab initio Hartree-Fock molecular orbital method. As in previous studies of the uncatalyzed and amine-catalyzed reactions between glycine and ammonia, two reaction mechanisms have been examined, i.e., a two-step and a concerted reaction. The stationary points of each reaction including intermediate and transition states have been identified and free energies calculated for all geometry-optimized reaction species to determine the thermodynamics and kinetics of each reaction. Substantial decreases in free energies of activation were found for both reaction mechanisms in the Mg(2+)-catalyzed amide bond formation compared with those in the uncatalyzed and amine-catalyzed amide bond formation. The catalytic effect of the Mg2+ cation is to stabilize both the transition states and intermediate, and it is attributed to the neutralization of the developing negative charge on the electrophile and formation of a conformationally flexible nonplanar five-membered chelate ring structure.

Magnesium/chemistry↗

Search for resonant and nonresonant production of pairs of dijet resonances in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A search for pairs of dijet resonances with the same mass is conducted in final states with at least four jets. Results are presented separately for the case where the four jet production proceeds via an intermediate resonant state and for nonresonant production. The search uses a data sample corresponding to an integrated luminosity of 138 fb$^{−1}$ collected by the CMS detector in proton-proton collisions at $ \sqrt{s} $ = 13 TeV. Model-independent limits, at 95% confidence level, are reported on the production cross section of four-jet and dijet resonances. These first LHC limits on resonant pair production of dijet resonances via high mass intermediate states are applied to a signal model of diquarks that decay into pairs of vector-like quarks, excluding diquark masses below 7.6 TeV for a particular model scenario. There are two events in the tails of the distributions, each with a four-jet mass of 8 TeV and an average dijet mass of 2 TeV, resulting in local and global significances of 3.9 and 1.6 standard deviations, respectively, if interpreted as a signal. The nonresonant search excludes pair production of top squarks with masses between 0.50 TeV to 0.77 TeV, with the exception of a small interval between 0.52 and 0.58 TeV, for supersymmetric R-parity-violating decays to quark pairs, significantly extending previous limits. Here, the most significant excess above the predicted background occurs at an average dijet mass of 0.95 TeV, for which the local and global significances are 3.6 and 2.5 standard deviations, respectively.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

High efficiency laser resonance ionization of plutonium

Three-step resonance photoionization spectra of plutonium have been studied with Ti:Sapphire lasers for the development of efficient laser ionization schemes for ultra-trace analysis of Pu isotopes by resonance ionization mass spectrometry. We observed eighteen intermediate excited states of even parity in the energy range 35568–36701 cm -1 , thirteen of them have not been previously documented, and a larger number of high-lying excited states and autoionizing states of odd-parity between 48238 and 49510 cm -1 . Three-color, three-photon ionization schemes via six intermediate states were evaluated under similar ion source operating conditions. This led to a highly efficient three-step scheme with an overall ionization efficiency of 51.1±1.3%, which is an order of magnitude improvement over the previously reported ionization efficiency for Pu.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Pump and ionizing-probe dynamics in a simultaneous treatment of electronic and nuclear motion in LiH

The dissociative single ionization of the LiH molecule using a two-color UV-UV pump-probe scheme is simulated in ab initio calculations demonstrating how the dynamics initiated on intermediate Rydberg states of diatomic molecules can be imaged by such experiments. The theoretical treatment combines nuclear motion with highly correlated descriptions of electronic continua and bound electronic states. Nuclear dynamics on Rydberg states are only weakly reflected by changes in photoelectron energies ejected by time-delayed ionizing pulses if the Rydberg potential curves parallel those of the ion states being produced. However, coincidence measurements guided by knowledge of the photoionization amplitudes as a function of internuclear distance can still reveal intermediate-state dynamics in pump-probe experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗

Resolving the Large Scale Spectral Variability of the Luminous Seyfert 1 Galaxy 1H 0419-577: Evidence for a New Emission Component and Absorption by Cold Dense Matter

An XMM-Newton observation of the luminous Seyfert 1 galaxy 1H 0419-577 in September 2002, when the source was in an extreme low-flux state, found a very hard X-ray spectrum at 1-10 keV with a strong soft excess below -1 keV. Comparison with an earlier XMM-Newton observation when 1H 0419-577 was X-ray bright indicated the dominant spectral variability was due to a steep power law or cool Comptonised thermal emission. Four further XMM-Newton observations, with 1H 0419-577 in intermediate flux states, now support that conclusion, while we also find the variable emission component in intermediate state difference spectra to be strongly modified by absorption in low ionisation matter. The variable soft excess then appears to be an artefact of absorption of the underlying continuum while the core soft emission can be attributed to re- combination in an extended region of more highly ionised gas. We note the wider implications of finding substantial cold dense matter overlying (or embedded in) the X-ray continuum source in a luminous Seyfert 1 galaxy.

Pounds, K. A.↗

Resolving the Large Scale Spectral Variability of the Luminous Seyfert 1 Galaxy 1H 0419-577

An XMM-Newton observation of the luminous Seyfert 1 galaxy 1H 0419-577 in September 2002, when the source was in an extreme low-flux state, found a very hard X-ray spectrum at 1-10 keV with a strong soft excess below approximately 1 keV. Comparison with an earlier XMM-Newton observation when 1H 0419-577 was X-ray bright indicated the dominant spectral variability was due to a steep power law or cool Comptonized thermal emission. Four further XMM-Newton observations, with 1H 0419-577 in intermediate flux states, now support that conclusion, while we also find the variable emission component in intermediate state difference spectra to be strongly modified by absorption in low ionisation matter. The variable soft excess is seen to be an artefact of absorption of the underlying continuum while the core soft emission is attributed to recombination in an extended region of more highly ionised gas. This new analysis underlines the importance of fully accounting for absorption in characterizing AGN X-ray spectra.

Pounds, K. A.↗

Electric-field-temperature phase diagram of Mn-doped Bi{sub 0.5}(Na{sub 0.9}K{sub 0.1}){sub 0.5}TiO{sub 3} ceramics

An electric field–temperature (E-T) phase diagram for a lead-free 0.5 mol. % Mn-doped Bi(Na{sub 0.1}K{sub 0.9})TiO{sub 3} ceramics was investigated. The x-ray diffraction, dielectric and polarization measurements revealed relaxor behavior and were used to characterize the stability regions of the non-ergodic relaxor, ergodic relaxor and electric field induced ferroelectric states. As indicated by the polarization–current density profiles, transformation between two electric fields, induced ferroelectric states with opposite polarization direction arise via a two-step process through an intermediate relaxor state. Interplay between the ferroelectric state conversion and intermediate relaxor state is governed by the dynamics of polarization relaxation. The presented E-T phase diagram revealed the effects of the applied electric field and temperature on stability regions. This is of special interest since the Bi{sub 0.5}(Na{sub 0.1}K{sub 0.9}){sub 0.5}TiO{sub 3} ceramics were proposed as a potential piezoceramic material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Tensor mesons produced in tau lepton decays

Light tensor mesons (T=a{sub 2}, f{sub 2} and K{sub 2}*) can be produced in decays of {tau} leptons. In this paper we compute the branching ratios of {tau}{yields}T{pi}{nu} decays by assuming the dominance of intermediate virtual states to model the form factors involved in the relevant hadronic matrix elements. The exclusive f{sub 2}(1270){pi}{sup -} decay mode turns out to have the largest branching ratio, of O(10{sup -4}). Our results indicate that the contribution of tensor meson intermediate states to the three-pseudoscalar channels of {tau} decays are rather small.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Theory of Surrogate Nuclear and Atomic Reactions with Three Charged Particles in the Final State Proceeding Through a Resonance in the Intermediate Subsystem

Within a few-body formalism, we develop a general theory of surrogate nuclear and atomic reactions with excitation of a resonance in the intermediate binary subsystem leading to three charged particles in the final state. Additionally, the Coulomb interactions between the spectator and the resonance in the intermediate state and between the three particles in the final state are taken into account. Final-state three-body Coulomb multiple-scattering effects are accounted for using the formalism of the three-body Coulomb asymptotic states based on the work published by one of the authors (A.M.M.) under the guidance of L. D. Faddeev. The formalism of the three-body Coulomb asymptotic states (CAS) was used to calculate the reaction amplitudes with three charged particles in the final state. An expression is derived for the triply differential cross section. It can be used for investigation of the Coulomb effects on the resonance line shape as well as the energy dependence of the cross section. In conclusion, we find that simultaneous inclusion of the Coulomb effects in the intermediate and final state decreases the effect of the final-state Coulomb interactions on the triply differential cross section.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The Galactic Black Hole Transient H1743-322 During Outburst Decay Connections Between Timing Noise, State Transitions, And Radio Emission

Multiwavelength observations of Galactic black hole transients during outburst decay are instrumental for our understanding of the accretion geometry and the formation of outflows around black hole systems. H1743-322, a black hole transient observed intensely in X-rays and also covered in the radio band during its 2003 decay, provides clues about the changes in accretion geometry during state transitions and also the general properties of X-ray emission during the intermediate and low-hard states. In this work, we report on the evolution of spectral and temporal properties in X-rays and the flux in the radio band, with the goal of understanding the nature of state transitions observed in this source. We concentrate on the transition from the thermal dominant state to the intermediate state that occurs on a timescale of 1 day. We show that the state transition is associated with a sudden increase in power-law flux. We determine that the ratio of the power-law flux to the overall flux in the 3-25 keV band must exceed 0.6 for us to observe strong timing noise. Even after the state transition, once this ratio was below 0.6, the system transited back to the thermal dominant state for 1 day. We show that the emission from the compact radio core does not turn on during the transition from the thermal dominant state to the intermediate state but does turn on when the source reaches the low-hard state, as seen in 4U 1543-47 and GX 339-4. We find that the photon index correlates strongly with the QPO frequency and anticorrelates with the rms amplitude of variability. We also show that the variability is more likely to be associated with the power-law emission than the disk emission.

Kalemci, E.↗

Gold Quantum Rods: Modulation of Singlet and Triplet Exciton Populations by the Rod Length

Abstract Gold quantum rods (QRs) of Au60, Au78, Au96, and Au114 (protected by thiolate ligands) exhibit exclusive fluorescence, which is different from the shorter Au42 QR with dual emission (fluorescence + phosphorescence). Herein, we report the excitation wavelength-dependent near-infrared-II photoluminescence (PL) and exciton dynamics of this series of QRs. Interestingly, the fluorescence quantum yield (QY) of the QRs is much higher (2–10×) when the lowest singlet excited state (S1) is excited compared to the excitation of high-lying states (Sn). A metastable intermediate singlet state (denoted S′) is identified by transient absorption spectroscopy when Sn is excited, and this S′ state leads to fast “skybridge” intersystem crossing (ISC), which contributes primarily (>60%) to the total triplet population. With increasing aspect ratio (AR) of QRs (from 6.3 to 18.7), nonradiative processes accelerate, leading to fast decay of the S1 state (hence, less QY) and of the T1 state (barely phosphorescent). A detailed energy flow mechanism is determined for the QRs after photoexcitation, which offers a design principle for manipulation of exciton dynamics toward potential utilization of higher excited states in applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Perturbation-facilitated detection of the first quintet-quintet band in C{sub 2}

The first high-spin transition in C{sub 2} (1 {sup 5}Π{sub u} − 1 {sup 5}Π{sub g}) is observed by perturbation-facilitated optical-optical double resonance spectroscopy. The experiment is performed by applying unfolded two-color resonant four-wave mixing. C{sub 2} radicals in the initial a {sup 3}Π{sub u}, v = 5 state are produced by using a discharge source in a molecular beam environment. The final quintet state is excited via intermediate “gateway” states exhibiting both substantial triplet and quintet character due to a perturbation between the 1 {sup 5}Π{sub g}, v = 0 and the d {sup 3}Π{sub g}, v = 6 states. Fifty seven rotational transitions in the P, Q, and R branches of all spin sub-states are measured and yield accurate molecular constants of the newly found upper level 1 {sup 5}Π{sub u}. In addition, satellite transitions (ΔJ ≠ ΔN) are observed and allow an accurate determination of the spin-orbit constant. The results are compared with high-level ab initio computations at the multi-reference configuration interaction level of theory. The high-lying quintet state is found to be predissociative and displays a shallow potential that accommodates three vibrational levels only.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theoretical Studies of Important Processes in Planetary and Comet Atmospheres

Using theoretical quantum chemical calculations, I have successfully described the dissociative recombination (DR) of O2(+) leading to the excited S-1 state of atomic oxygen, the upper state of the well known green line emission. The process is described by O2(+) + e(-) yields O(S-1)) + O(D-1) (1) where e(-) is an electron and the product oxygen atoms are both excited. This process is important in the atmospheres of Venus, Mars and Earth. I have shown in prior calculations that only one repulsive potential curve of O2, f(sup l)Sigma(sub u, sup +) can generate O(S-1) from DR of the lowest vibrational levels of O2(+). However, in the prior results, the calculated quantum yield (i.e. the number of O(S-1) atoms produced for every two product atoms) from the O2(+) v = 0 level was smaller than the laboratory and atmospheric measurements by more than an order of magnitude. Including only direct recombination, the calculated quantum yield for O(S-1) is only 0.0016. In a calculation that accounts for both direct and indirect recombination, the quantum yield is 0.0012. The range of experimentally determined quantum yields is between 0.01 and 0.23. Because of this large difference between the theoretical and experimental quantum yields, it was thought for some time that the ionospheric and laboratory O2(+) must be vibrationally excited since for excited levels, theory gave quantum yields that are similar to experimental yields. It was also suggested that some other process was generating O(S-1) but none could be identified. Under current NASA support, I have found that reaction (1) proceeds via an unusual mechanism. The f(sup 1)Sigma(sub u, sup,+) state does not cross the ion between the turning points of the v = 0 level of the O2(+) ground state. The lack of a favorable crossing leads to a very small calculated DR rate coefficient. However, this mechanism assumes that initial electron capture must occur into the repulsive state that leads to )(S-1). Instead, I have found that initial electron capture occurs mostly into the B(sup 3)Sigma(sup u, sub -) state which crosses the ion between the turning points of the v = 0 ion level and has a large DR rate coefficient. The B state dissociates to O(D-1) and )(P-3). After capture, some of the flux is transferred to the f(sup 1)Sigma(sup u, sub +) state via symmetry mixed intermediate Rydberg states. The neutral Rydberg states are a mixture of Sigma(sub u, sup +)-1 and Sigma(sub u, sup -)-3 symmetry.

Guberman, Steven L.↗