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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Time resolved mechanism of the isotope selectivity in the ultrafast light induced dissociation in N 2

The time evolution of a vacuum ultraviolet excited N2 molecule is followed all the way from an ultrafast excitation to dissociation by a quantum mechanical simulation. The primary aim is to discern the role of the excitation by a pulse short compared to the vibrational period, to discern the different coupling mechanisms between different electronic states, nonadiabatic, spin orbit, and to analyze the origin of any isotopic effect. We compare the picture in the time and energy domains. The initial ultrafast excitation pumps the molecule to a coherent electronic wave packet to which several singlet bound electronic states contribute. The total nonstationary wave function is given as a coherent sum of nuclear wave packets on each electronic state times the stationary electronic wave function. When the wave packets on different electronic states overlap, they are coupled in a mass-dependent manner whether one uses an adiabatic or a diabatic electronic basis. A weak spin-orbit coupling acts as a bottleneck between the bound singlet part of phase space and the triplet manifold of states in which dissociation takes place. To describe the spin-orbit perturbation that is ongoing in time, an energy-resolved eigenstate representation appears to be more intuitive. In the eigenstate basis, the singlet-to-triplet population transfer is large only between those vibronic eigenstates that are quasiresonant in energy. The states in resonance are different for different excitation energy ranges. Finally, the resonances are mass dependent, which explains the control of the isotope effect through the profile of the pulse.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Initial-state preparation effects in time-resolved electron paramagnetic resonance experiments

In this paper, we explain a recent experimental observation that the time-resolved electron paramagnetic resonance spectra of an organic molecule for optical excitation within a highly absorbing region of the molecule has similar intensities to the spectra for optical excitation in a nonabsorbing region [D. L. Meyer et al., J. Phys. Chem. Lett. 8, 1677 (2017)]. We demonstrate that this phenomenon is due to an initial-state preparation effect of photoexcitation that leads to similar initial populations of triplet states for both optical excitation regions. Due to the low intersystem crossing rates, the initial triplet populations are not perturbed on the time scale of the experiment, so they determine the relative intensities of the paramagnetic resonance spectra. The effect is surprising given the weak spin-orbit interactions of organic molecules. Such initial-state preparation effects are likely to occur in systems where the intersystem crossing time scales are long compared to the time scale of the experiment.

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

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

We evaluate the effect of electronic decoherence on intersystem crossing in the photodynamics of thioformaldehyde. First, we show that the state-averaged complete-active-space self-consistent field electronic structure calculations with a properly chosen active space of 12 active electrons in 10 active orbitals can predict the potential energy surfaces and the singlet–triplet spin–orbit couplings quite well for CH 2 S, and we use this method for direct dynamics by coherent switching with decay of mixing (CSDM). We obtain similar dynamical results with CSDM or by adding energy-based decoherence to trajectory surface hopping, with the population of triplet states tending to a small steady-state value over 500 fs. Without decoherence, the state populations calculated by the conventional trajectory surface hopping method or the semiclassical Ehrenfest method gradually increase. This difference shows that decoherence changes the nature of the results not just quantitatively but qualitatively.

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

Precision measurement of the forbidden 2{sup 1}S{sub 0} – 2{sup 3}S{sub 1} transition frequency in a helium atom

We demonstrate the possibility of measuring the forbidden 2{sup 1}S{sub 0} – 2{sup 3}S{sub 1} transition frequency (λ = 1557 nm) of a helium atom by the method of stimulated Raman scattering through the intermediate 2{sup 3}P{sub 1} level. Singlet (2{sup 1}S{sub 0}) and triplet (2{sup 3}S{sub 1}) states have long lifetimes of 20 ms and 8000 s, respectively. The transition is important for the spectroscopy of the helium atom because it relates the singlet and triplet parts of the spectrum. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

HIGHLY VARIABLE EXTINCTION AND ACCRETION IN THE JET-DRIVING CLASS I-TYPE YOUNG STAR PTF 10nvg (V2492 Cyg, IRAS 20496+4354)

We report extensive new photometry and spectroscopy of the highly variable young stellar object PTF 10nvg (also known as IRAS 20496+4354 and V2492 Cyg), including optical and near-infrared time-series data as well as mid-infrared and millimeter data. Following the previously reported 2010 rise to R{sub PTF} {approx}<13.{sup m}5 and subsequent fade, during 2011 and 2012 the source underwent additional episodes of brightening, followed by several magnitude dimming events including prolonged faint states at R{sub PTF} {approx}> 20{sup m}. The observed high-amplitude variations are largely consistent with extinction changes ({Delta}A{sub V} up to 30 mag) having a {approx}220 day quasi-periodic signal. However, photometry measured when the source was near maximum brightness in mid-2010 as well as in late-2012 does not phase well to this period. Spectral evolution includes not only changes in the spectral slope but also correlated variation in the prominence of TiO/VO/CO bands and atomic line emission, as well as anti-correlated variation in forbidden line emission which, along with H{sub 2}, dominates optical and infrared spectra at faint epochs. Notably, night-to-night variations in several forbidden doublet strengths and ratios are observed. High-dispersion spectra were obtained in a variety of photometric states and reveal time-variable line profiles. Neutral and singly ionized atomic species are likely formed in an accretion flow and/or impact while the origin of zero-velocity atomic Li I {lambda}6707 in emission is unknown. Forbidden lines, including several rare species, exhibit blueshifted emission profiles and likely arise from an outflow/jet. Several of these lines are also seen spatially offset from the continuum source position, presumably in a shocked region of an extended jet. Blueshifted absorption components of the Na I D doublet, K I {lambda}{lambda}7665, 7669 doublet, and the O I 7774 triplet, as well as blueshifted absorption components seen against the broad H{alpha} and Ca II triplet emission lines, similarly are formed in the outflow. CARMA maps resolve on larger scales a spatially extended outflow in millimeter-wavelength CO. We attribute the recently observed photometric and spectroscopic behavior to rotating circumstellar disk material located at separation a Almost-Equal-To 0.7(M{sub *}/M{sub Sun }){sup 1/3} AU from the continuum source, causing the semi-periodic dimming. Occultation of the central star as well as the bright inner disk and the accretion/outflow zones renders shocked gas in the inner part of the jet amenable to observation at the faint epochs. We discuss PTF 10nvg as a source exhibiting both accretion-driven (perhaps analogous to V1647 Ori) and extinction-driven (perhaps analogous to UX Ori or GM Cep) high-amplitude variability phenomena.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

ULTRAVIOLET MEASUREMENTS OF INTERSTELLAR C{sub 2}

We analyzed archival spectra acquired with the Hubble Space Telescope for a study of interstellar C{sub 2}. Absorption from the electronic transitions, D {sup 1}{Sigma}{sup +}{sub u} - X {sup 1}{Sigma}{sup +}{sub g} (0,0) as well as F {sup 1}{Pi}{sub u} - X {sup 1}{Sigma}{sup +}{sub g} (0,0) and (1,0), was the focus of the study. Our profile syntheses revealed that the lines of the F - X bands were broadened as a result of a perturbation involving the upper levels. Further evidence for the perturbation came from anomalies in line strength and position for the F - X (0,0) band. The perturbation likely arises from a combination of triplet-singlet interactions involving spin-orbit mixing between {sup 3}{Pi}{sub u} states and F {sup 1}{Pi}{sub u} and an avoided crossing between the {sup 3}{Pi}{sub u} states. Tunneling through a potential barrier caused by the 3 and 4 {sup 1}{Pi}{sub u} states and spin-orbit mixing with other close-lying triplet states of ungerade symmetry are less likely. Except for the broadening, lines in the F - X (1,0) band appear free from anomalies and can be used to study interstellar C{sub 2}; new results for 10 sight lines are presented.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Depopulation of metastable helium by radiative association with hydrogen and lithium ions

Depopulation of metastable He(2{sup 3}S) by radiative association with hydrogen and lithium ions is investigated using a fully quantal approach. Rate coefficients for spontaneous and stimulated radiative association of the HeH{sup +}, HeD{sup +}, and LiHe{sup +} molecular ions on the spin-triplet manifold are presented as functions of temperature considering the association to rotational-vibrational states of the lowest triplet electronic states a {sup 3}Σ{sup +} and b {sup 3}Σ{sup +} from the continuum states of the b {sup 3}Σ{sup +} electronic state. Evaluation of the rate coefficients is based on highly accurate quantum calculations, taking into account all possible state-to-state transitions at thermal energies (for spontaneous association) or at higher background energies (stimulated association). As expected, calculations show that the rate coefficients for radiative association to the a state are several orders of magnitude larger than the one for the b state formation. A noticeable effect by blackbody background radiation on the radiative association is only obtained for the b → b process. Aspects of the formation and abundance of the metastable HeH{sup +}(a {sup 3}Σ{sup +}) in astrophysical environments are briefly discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

NON-RADIAL OSCILLATIONS IN M-GIANT SEMI-REGULAR VARIABLES: STELLAR MODELS AND KEPLER OBSERVATIONS

The success of asteroseismology relies heavily on our ability to identify the frequency patterns of stellar oscillation modes. For stars like the Sun this is relatively easy because the mode frequencies follow a regular pattern described by a well-founded asymptotic relation. When a solar-like star evolves off the main sequence and onto the red giant branch its structure changes dramatically, resulting in changes in the frequency pattern of the modes. We follow the evolution of the adiabatic frequency pattern from the main sequence to near the tip of the red giant branch for a series of models. We find a significant departure from the asymptotic relation for the non-radial modes near the red giant branch tip, resulting in a triplet frequency pattern. To support our investigation we analyze almost four years of Kepler data of the most luminous stars in the field (late K and early M type) and find that their frequency spectra indeed show a triplet pattern dominated by dipole modes even for the most luminous stars in our sample. Our identification explains previous results from ground-based observations reporting fine structure in the Petersen diagram and sub-ridges in the period-luminosity diagram. Finally, we find ''new ridges'' of non-radial modes with frequencies below the fundamental mode in our model calculations, and we speculate they are related to f modes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Isotope effect in charge-transfer collisions of H with He{sup +}

We present a theoretical study of the isotope effect arising from the replacement of H by T in the charge-transfer collision H(n=2) + He{sup +}(1s) at low energy. Using a quasimolecular approach and a time-dependent wave-packet method, we compute the cross sections for the reaction including the effects of the nonadiabatic radial and rotational couplings. For H(2s) + He{sup +}(1s) collisions, we find a strong isotope effect at energies below 1 eV/amu for both singlet and triplet states. We find a much smaller isotopic dependence of the cross section for H(2p) + He{sup +}(1s) collisions in triplet states, and no isotope effect in singlet states. We explain the isotope effect on the basis of the potential energy curves and the nonadiabatic couplings, and we evaluate the importance of the isotope effect on the charge-transfer rate coefficients.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Coexistence of antiferromagnetism and topological superconductivity on the honeycomb lattice Hubbard model

In this report, motivated by the recent numerical simulations for doped t-J model on the honeycomb lattice, we study superconductivity of singlet and triplet pairing on the honeycomb lattice Hubbard model. We show that a superconducting state with coexisting spin-singlet and spin-triplet pairings is induced by the antiferromagnetic order near half filling. The superconducting state we obtain has a topological phase transition that separates a topologically trivial state and a nontrivial state with Chern number two. Possible experimental realization of such a topological superconductivity is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Topological band and superconductivity in UTe 2

UTe 2 is a likely spin-triplet superconductor that also exhibits evidence for chiral Majorana edge states. A characteristic structural feature of UTe 2 is inversion-symmetry related pairs of U atoms, forming rungs of ladders. Here we show how each rung's two sublattice degrees of freedom play a key role in understanding the electronic structure and the origin of superconductivity. In particular, DFT + U calculations generically reveal a topological band near the chemical potential originating from a band inversion associated with 5f electrons residing on these rungs, necessitating a microscopic description that includes these rung degrees of freedom. Furthermore, we show that a previously identified strong ferromagnetic interaction within a U-U rung leads to a pseudospin-triplet superconducting state that accounts for a nonzero polar Kerr angle, the observed magnetic field-temperature phase diagrams, and nodal Weyl fermions. Finally, our analysis may also be relevant for other U-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Microscopic origin of ultranodal superconducting states in spin- 1 2 systems

Several unconventional superconductors show indications of zero-energy excitations in the superconducting state consistent with the existence of a so-called Bogoliubov-Fermi surface (BFS). In particular, FeSe isovalently substituted with S seems to acquire a nonzero density of states at zero energy at low temperatures as the system goes into the tetragonal phase, consistent with a previously proposed phenomenological theory assuming an anisotropic spin singlet pairing gap coexisting with a nonunitary interband triplet component. Here we search for a microscopic model that can support the coexistence of singlet pairing with other orders, including interband nonunitary triplet pairing with magnetization, and discuss several candidates that indeed stabilize ground states with BFS. We show that with proper choice of the coupling strength of the various orders in our model, spontaneous breaking of C 4 rotational symmetry is realized at low temperatures. This feature resembles the findings of recent angle-resolved photoemission experiments in Fe(Se,S) in the tetragonal phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Aluminum vacancy/sulfur complex in wurtzite AlN as an optically controllable spin qubit

Using our rational methodology, we reveal a defect in wurtzite AlN that can serve as an optically controllable spin qubit. It combines an Al vacancy and a S atom substituting the neighboring N atom (V Al⁢ S N ). Linear response GW and Bethe-Salpeter equation calculations guide us to find suitable ground and excited triplet and singlet states of V Al⁢ S N . The obtained optical spin-polarization cycle is similar to that observed in the negative nitrogen-vacancy (NV – ) center in diamond. Furthermore, the calculated optical oscillator strengths for V Al⁢ S N suggest that, in contrast to the NV – center, the optical emission in the singlet and triplet states have comparable rates, which is favorable for the qubit functionality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Absence of spin susceptibility decrease in a bulk organic superconductor with triangular lattice

The study of non-s-wave unconventional superconductivities in strongly correlated electron systems has been a central issue in condensed matter physics for more than 30 years. In such unconventional superconductivities, d-wave Cooper pairing with antiparallel spins has been often observed in various quasi-two-dimensional (quasi-2D) bulk systems. Interestingly, many theories predicted that the triangular lattice causes the d-wave pairing to be unstable and may lead to more exotic pairing such as parallel spin (spin-triplet) pairing. Here we focus on a bulk organic triangular-lattice system in which superconductivity emerges near a nonmagnetic Mott insulating phase. We demonstrate, by using low-power nuclear magnetic resonance (NMR) measurements, that the spin susceptibility of the superconducting state retains the normal state value even deep in the superconducting state. This result indicates the possibility that the material exhibits spin-triplet superconductivity. Our finding will bring insights also into understanding the 2D materials with triangular moiré superlattices that are considered also to show unconventional superconductivities near Mott-like insulating states.

36 MATERIALS SCIENCE↗
DOE OSTI2011

On the biphoton excitation of the fluorescence of the bacteriochlorophyll molecules of purple photosynthetic bacteria by powerful near IR femto-picosecond pulses

The authors of a number of experimental works detected nonresonance biphoton excitation of bacteriochlorophyll molecules, which represent the main pigment in the light-absorbing natural 'antenna' complexes of photosynthesizing purple bacteria, by femtosecond IR pulses (1250-1500 nm). They believe that IR quanta excite hypothetic forbidden levels of the pigments of these bacteria in the double frequency range 625-750 nm. We propose and ground an alternative triplet mechanism to describe this phenomenon. According to our hypothesis, the mechanism of biphoton excitation of molecules by IR quanta can manifest itself specifically, through high triplet levels of molecules in the high fields induced by femtosecond-picosecond laser pulses.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Double Higgs production at LHC, see-saw type-II and Georgi-Machacek model

The double Higgs production in the models with isospin-triplet scalars is studied. It is shown that in the see-saw type-II model, the mode with an intermediate heavy scalar, pp → H + X → 2h + X, may have the cross section that is comparable with that in the Standard Model. In the Georgi-Machacek model, this cross section could be much larger than in the Standard Model because the vacuum expectation value of the triplet can be large.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

On the Spin States of Electrons in a Double Quantum Dot in a Two-Dimensional Topological Insulator with Spin-Orbit Interaction

The spectra and spin structure of the states of two interacting electrons localized in a double quantum dot in a two-dimensional topological insulator with spin-orbit interaction are investigated. It is found that, in such a system, a singlet-triplet transition in the ground state without a magnetic field can be implemented. Spin-orbit interaction leads to the splitting of polarized triplet levels and to anticrossing, when one of them crosses the singlet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Distribution of pairing functions in superconducting spin valve SF1F2

The distribution of the spin-singlet component, the short-range spin-triplet component with zero projection, and the long-range spin-triplet component with projection ±1 of the superconducting pairing function has been obtained for different regimes of switching of a spin valve with a three-layer heterostructure (superconductor/ferromagnet/ferromagnet). The distribution of the components is discussed as the main reason for the behavior of the superconducting transition temperature as a function of the angle between the magnetic moments of the ferromagnetic layers in these regimes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗