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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Double photoionization of atomic oxygen: Feshbach resonances in the two-electron continuum

In this work, we describe a joint experimental and theoretical investigation on oxygen double photoionization—the emission of two electrons from atomic oxygen following single photon absorption. High-resolution experimental measurements were performed at the Advanced Light Source, revealing sharp resonance structure superimposed on the more familiar Wannier-like, nearly-linear background. These resonance features are attributed to ionization-plus-excitation Feshbach resonances embedded in the double ionization continuum, doubly-excited states that lie above the double-ionization threshold. Such features are absent in the double photoionization cross section of He, or other quasi-two-electron systems, for which the doubly-ionized atomic core remains inert. For a corresponding theoretical analysis, the R-matrix with pseudostates (RMPS) method was invoked by calculating final-state, two-electron resonances-plus-continua wavefunctions and corresponding single-photon absorption cross sections. Overall agreement is found in the direct, background double photoionization cross section. However, the RMPS method, using a small basis due to practical computational limitations, was unable to reproduce quantitatively the smooth background or the sharper resonance features observed in the measurements, showing instead large-scale oscillations about the experimental background, and characteristic pseudoresonance jitter, associated with an insufficient convergence of the pseudostate representation to the true two-electron infinite series of Feshbach resonances embedded in the two-electron continuum. The prominent resonance structure observed highlights the need to consider multiple excitation processes in atoms more complex than He or quasi-two-electron systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Attosecond photoionization delays in the vicinity of molecular Feshbach resonances

Temporal delays extracted from photoionization phases are currently determined with attosecond resolution by using interferometric methods. Such methods require special care when photoionization occurs near Feshbach resonances due to the interference between direct ionization and autoionization. Although theory can accurately handle these interferences in atoms, in molecules, it has to face an additional, so far insurmountable problem: Autoionization is slow, and nuclei move substantially while it happens, i.e., electronic and nuclear motions are coupled. Here, we present a theoretical framework to account for this effect and apply it to evaluate time-resolved and vibrationally resolved photoelectron spectra and photoionization phases of N 2 irradiated by a combination of an extreme ultraviolet (XUV) attosecond pulse train and an infrared pulse. We show that Feshbach resonances lead to unusual non–Franck-Condon vibrational progressions and to ionization phases that strongly vary with photoelectron energy irrespective of the vibrational state of the remaining molecular cation.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1974

Feshbach resonances in positron-hydrogen scattering

Using a wave function including the 1s-2s-2p eigenstates of hydrogen and the 1s ground state of positronium, we have calculated the position and width of the lowest Feshbach resonance in the e(+)-H system, which lies between the positronium rearrangement threshold and the n=2 hydrogen threshold. The method differs from the usual close-coupling method, resembling in its formulation the projection operator technique, although orthogonality of closed-channel and open-channel functions is not demanded. The resonance lies 9.8281 eV above the ground state of hydrogen and has width of 0.029 eV in this approximation.

Drachman, R. J.↗
NASA NTRS1980

Quasi-projection-operator calculation of inelastic resonances in He/-/ and Li

Feshbach resonances of electrons incident of He and Li(+) are calculated below the 3(S-3) target threshold by means of the inelastic quasi-projection-operator technique of Temkin and Bhatia (1972). A configuration-interaction-type wave function is employed with up to 46 configurations. The calculations reveal, with reasonable accuracy, all presently observed Feshbach resonances. The method does not reveal shape resonances, but, for isoelectronic systems with greater nuclear charge, it is argued that shape resonance should become less important. This is already apparent in the case of Li, for which the known resonances are calculated and higher resonances, for which there are as yet no experimental data, are predicted.

Wakid, S.↗
DOE OSTI2018

Properties of Feshbach and “shape”-resonances in ozone and their role in recombination reactions and anomalous isotope effects

Computational modelling of recombination reactions that form ozone require the inclusion of several quantum mechanical effects such as symmetry, zero-point energy, scattering resonances and tunneling. Major elements of theory for rigorous description of this process are reviewed, with emphasis on interpreting the famous anomalous isotope effect due to substitutions of 18 O. In this work, three reaction pathways, for the formation of symmetric and asymmetric isotopologues of ozone, are introduced and a hierarchy of theory levels is outlined. Lower levels of theory are used to account for the effects of symmetry, isotope mass, rotational excitations and vibrational zero-point energy differences. They happen to be equivalent to statistical descriptions of the process and do not show anomalous isotope effects. Properties of scattering resonances should be included at the next level of theory, and may finally explain the isotope effect. Shape resonances, trapped behind the centrifugal barrier and populated by tunneling, can be studied by neglecting couplings between the diabatic ro-vibrational states of the system. Inclusion of these couplings enables the formation of Feshbach resonances. Accurate calculations using hyper-spherical coordinates are performed to obtain resonance energies, lifetimes and wavefunctions. Differences between the shape resonances and Feshbach resonances are emphasized.

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

Several levels of theory for description of isotope effects in ozone: Effect of resonance lifetimes and channel couplings

In this study, two levels of theory are developed to determine the role of scattering resonances in the process of ozone formation. At the lower theory level, we compute resonance lifetimes in the simplest possible way, by neglecting all couplings between the diabatic vibrational channels in the problem. This permits to determine the effect of “shape” resonances, trapped behind the centrifugal barrier and populated by quantum tunneling. At the next level of theory, we include couplings between the vibrational channels, which permits to determine the role of Feshbach resonances and interaction of different reaction pathways on the global PES of ozone. Pure shape resonances are found to contribute little to the overall recombination process since they occur rather infrequently in the spectrum, in the vicinity of the top of the centrifugal barrier only. Moreover, the associated isotope effects are found to disagree with experimental data. By contrast, Feshbach-type resonances are found to make dominant contribution to the process. They occur in a broader range of spectrum, and their density of states is much higher. The properties of Feshbach resonances are studied in detail. They explain the isotopic ζ-effect, giving theoretical prediction in good agreement with experiments for both singly and doubly substituted ozone molecules. Importantly, Feshbach resonances also contribute to the isotopic η-effect, moving theoretical predictions in the right direction. Some differences with experimental data remain, which indicates that there may be another additional source of the η-effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dynamics of resonant low-energy electron attachment to ethanol-producing hydroxide anions

Here, the dynamics of dissociative electron attachment to ethanol is experimentally investigated at the Feshbach resonance formed with incident electron energies near 9.5 eV. Highly differential laboratory-frame momentum distributions of OH – fragments are measured for a series of energies spanning the resonance width, using the velocity-map-imaging technique. The OH – kinetic-energy distribution indicates that the C-O breaking dissociation process could either be a three-body dissociation or a two-body dissociation with significant rovibrational excited fragments. The small, but significant, anisotropy in the OH – angular distribution provides signatures of the molecular symmetry of the associated resonant state under the axial recoil approximation, which assumes the dissociation is much faster than any rotation of the dissociation axis. Within these assumptions, the 9.5-eV Feshbach resonance can be assigned to the electronic transition from the ($10a'$) orbital with its ground-state C s symmetry to the empty ($4a''$) level, involving the simultaneous electron attachment. This dynamics could be a model for C-O dissociation in larger alcohols and ethers.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Probing the electronic structure and dipole-bound state of the 7-azaindolide anion

We report an investigation of the electronic structure and dipole-bound state (DBS) of the cryogenically-cooled 7-azaindolide anion (7-AI − ) using high-resolution photoelectron imaging, photodetachment spectroscopy, and resonant photoelectron spectroscopy. The electron affinity of the 7-AI radical is measured to be 2.6967(8) eV (21 751 ± 6 cm −1 ). Two excited electronic states of the neutral radical are observed at 0.8 eV and 1.4 eV above the ground state. Two minor isomers of 7-AI − due to deprotonation from the α- and β-carbon on the pyrrole ring are also detected with lower adiabatic detachment energies. A DBS is observed for the 7-AI − anion at 156 cm −1 below the detachment threshold, along with 16 vibrational Feshbach resonances. Resonant two-photon photoelectron imaging reveals that the DBS is relatively long-lived. Resonant photoelectron spectroscopy via the vibrational Feshbach resonances of the DBS gives rise to rich vibrational features for the 7-AI radical not accessible in conventional photoelectron spectroscopy. Fundamental vibrational frequencies for 16 vibrational modes of the 7-AI neutral radical are measured experimentally, including 7 bending modes. The current work provides extensive experimental electronic and vibrational information for the 7-AI − anion and the 7-AI radical.

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

Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate

We report an investigation of the 1-pyrenolate anion (PyO - ) and the 1-pyrenoxy radical (PyO) using photodetachment spectroscopy and resonant photoelectron imaging of cryogenically-cooled anions. The electron affinity of PyO is measured to be 2.4772(4) eV (19,980 ± 3 cm -1 ) from high-resolution photoelectron spectroscopy. Photodetachment spectroscopy reveals a dipole-bound state (DBS) for PyO - 280 cm-1 below the detachment threshold, as well as a broad and intense valence excited state (shape resonance) 1,077 cm-1 above the detachment threshold. The shape resonance with an excitation energy of 21,055 cm -1 is due to excitation of an electron from the highest occupied molecular orbital of PyO - to its lowest unoccupied molecular orbital in the continuum. Twenty-nine vibrational levels of the DBS are observed, including twenty-seven above-threshold vibrational levels (vibrational Feshbach resonances). Twenty-seven resonant photoelectron spectra are obtained by tuning the detachment laser to the vibrational Feshbach resonances, resulting in highly non-Franck-Condon photoelectron spectra and rich vibrational information. In total, the frequencies of twenty-one vibrational modes are obtained for the PyO radical by the combination of the photodetachment and resonant photoelectron spectroscopy, including thirteen out-of-plane bending modes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

The Buffer-Gas Positron Accumulator and Resonances in Positron-Molecule Interactions

This is a personal account of the development of our buffer-gas positron trap and the new generation of cold beams that these traps enabled. Dick Drachman provided much appreciated advice to us from the time we started the project. The physics underlying trap operation is related to resonances (or apparent resonances) in positron-molecule interactions. Amusingly, experiments enabled by the trap allowed us to understand these processes. The positron-resonance "box score" to date is one resounding "yes," namely vibrational Feshbach resonances in positron annihilation on hydrocarbons; a "probably" for positron-impact electronic excitation of CO and NZ;an d a "maybe" for vibrational excitation of selected molecules. Two of these processes enabled the efficient operation of the trap, and one almost killed it in infancy. We conclude with a brief overview of further applications of the trapping technology discussed here, such as "massive" positron storage and beams with meV energy resolution.

Surko, C.M.↗
NASA NTRS1985

Autoionization: Recent developments and applications

Among the topics discussed are: theory of resonance and autoionization of two-electron atoms and ions; projection and quasi-projection operators for electron impact resonances on many-electron atomic targets; and hole projection methods for calculating Feshbach resonances and inner-shell vacancies. Consideration is also given to: complex stabilization methods; complex coordinate and complex basis function calculations; and the variational principle. The application of autoionization calculations to solar and astrophysical plasma diagnostics is also discussed in detail.

Temkin, A.↗
DOE OSTI2020

Charge transfer excitations, pair density waves, and superconductivity in moiré materials

Transition-metal dichalcogenide (TMD) bilayers are a new class of tunable moiré systems attracting interest as quantum simulators of strongly interacting electrons in two dimensions. In particular, recent theory predicts that the correlated insulator observed in WSe 2 /WS 2 at half filling is a charge-transfer insulator similar to cuprates and, upon further hole doping, exhibits a transfer of charge from anionlike to cationlike orbitals at different locations in the moiré unit cell. In this work, we demonstrate that in this doped charge-transfer insulator, tightly bound charge-2$\textit{e}$ excitations can form to lower the total electrostatic repulsion. This composite excitation, which we dub a trimer, consists of a pair of holes bound to a charge-transfer exciton. When the bandwidth of doped holes is small, trimers crystallize into insulating pair density waves at a sequence of commensurate doping levels. Further, when the bandwidth becomes comparable to the pair binding energy, itinerant holes and charge-2$\textit{e}$ trimers interact resonantly, leading to unconventional superconductivity similar to superfluidity in an ultracold Fermi gas near Feshbach resonance. Our theory is broadly applicable to strongly interacting charge-transfer insulators, such as WSe 2 /WS 2 or TMD homobilayers under an applied electric field.

36 MATERIALS SCIENCE↗
NASA NTRS1991

1,3P(0) resonance states in positronium ions

The complex-rotation method was used to calculate doubly excited 1,3P(0) autodetaching resonances in Ps(-). The wave function is of the Hylleraas type with number of terms up to 1330, and Feshbach resonances connected with the positronium n = 4, 5, and 6 thresholds are reported. The study has also identified 1P(0) shape resonances connected with the n = 4 and 6 thresholds and a 3P(0) shape resonance connected with the n = 5 threshold.

Ho, Y. K.↗
NASA NTRS2001

Resonances in Positronium Hydride

We re-examine the problem of calculating the positions and widths of the lowest-lying resonances in the Ps + H scattering system which consists of two electrons, one positron and one proton. The first of these resonances, for L=0, was found by the methods of complex rotation and stabilization, and later described as a Feshbach resonance lying close to a bound state in the closed-channel e (+) + H (-) system. Recently, results for the L=1 and 2 scattering states were published, and it was found, surprisingly, that there is a larae shift in the positions of these resonances. In this work we repeat the analysis for L=1 and find an unexpected explanation for the shift.

DiRienzi, Joseph↗
NASA NTRS2008

Applications of the Hybrid Theory to the Scattering of Electrons from HE+ and Li++ and Resonances in these Systems

Applications of the hybrid theory to the scattering of electrons from Ile+ and Li++ and resonances in these systems, A. K. Bhatia, NASA/Goddard Space Flight Center- The Hybrid theory of electron-hydrogen elastic scattering [I] is applied to the S-wave scattering of electrons from He+ and Li++. In this method, both short-range and long-range correlations are included in the Schrodinger equation at the same time. Phase shifts obtained in this calculation have rigorous lower bounds to the exact phase shifts and they are compared with those obtained using the Feshbach projection operator formalism [2], the close-coupling approach [3], and Harris-Nesbet method [4]. The agreement among all the calculations is very good. These systems have doubly-excited or Feshbach resonances embedded in the continuum. The resonance parameters for the lowest ' S resonances in He and Li+ are calculated and they are compared with the results obtained using the Feshbach projection operator formalism [5,6]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances and the continuum in which these resonances are embedded.

Bhatia, Anand K.↗
DOE OSTI2018

Integrable time-dependent Hamiltonians, solvable Landau–Zener models and Gaudin magnets

We solve the non-stationary Schrödinger equation for several time-dependent Hamiltonians, such as the BCS Hamiltonian with an interaction strength inversely proportional to time, periodically driven BCS and linearly driven inhomogeneous Dicke models as well as various multi-level Landau–Zener tunneling models. The latter are Demkov–Osherov, bow-tie, and generalized bow-tie models. We show that these Landau–Zener problems and their certain interacting many-body generalizations map to Gaudin magnets in a magnetic field. Moreover, we demonstrate that the time-dependent Schrödinger equation for the above models has a similar structure and is integrable with a similar technique as Knizhnik–Zamolodchikov equations. We also discuss applications of our results to the problem of molecular production in an atomic Fermi gas swept through a Feshbach resonance and to the evaluation of the Landau–Zener transition probabilities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗