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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Theory of strong-field sequential double ionization of polyatomic molecules

Understanding of strong-field sequential double ionization (SDI) of molecules by a highly intense infrared laser pulse could be the key to observing electron motion in molecules in the attosecond to femtosecond timescale. Based on a novel density matrix approach for SDI (DM-SDI), a recent theoretical study has shown that SDI can be used as a probe to monitor the changes in vibronic coherence in homonuclear diatomic molecules. In this article, we extend the DM-SDI model to general molecules that could possess permanent dipole moments and arbitrary symmetry. We apply the model to SDI of a water molecule and identify the formation pathway of individual dication states. We further deduce that kinetic energy release spectra from two- and three-body fragments could carry the signature of vibronic coherence between the lowest two states of the water cation. Furthermore, our results suggest that observables from the SDI probe can be interpreted intuitively with only the knowledge of electronic structures of populated ionic states, making the SDI probe to be a highly desirable probing scheme for vibronic coherence in generic molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Generalized local-frame-transformation theory for excited species in external fields

A rigorous theoretical framework is developed for a generalized local-frame-transformation theory (GLFT). The GLFT is applicable to the following systems: Rydberg atoms or molecules in an electric field and negative ions in any combination of electric and/or magnetic fields. A first test application to the photoionization spectra of Rydberg atoms in an external electric field demonstrates dramatic improvement over the first version of the local- frame-transformation theory developed initially by U. Fano [Phys. Rev. A 24, 619 (1981)] and D. A. Harmin [Phys. Rev. A 26, 2656 (1982)]. This revised GLFT theory yields nontrivial corrections because it now includes the full on-shell Hilbert space without adopting the truncations in the original theory. Comparisons of the semianalytical GLFT Stark spectra with ab initio numerical simulations yield errors in the range of a few tens of MHz, an improvement over the original Fano-Harmin theory, whose errors are 10–100 times larger. Furthermore, our analysis provides a systematic pathway to precisely describe the corresponding photoabsorption spectra that should be accurate enough to meet most modern experimental standards.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Microwave spectroscopy of the Yb 6 s ( n + 3 ) d → 6 s n g , 6 s n h , and 6 s n i transitions

Using a microwave and radio frequency resonance approach we observe the transitions of ytterbium from the 6s(n + 3)d states to the 6snℓ states for 4 ≤ ℓ ≤ 6 and 28 ≤ n ≤ 33. The energies of the 6snℓ states of ℓ ≥ 4 are determined from the observed intervals and the known values of the 6snd energies. Here, we use a nonadiabatic core polarization model to analyze the energy levels to determine the dipole (α d ) and quadrupole (α q ) polarizabilities of the ground state of Yb + . We find the values α d = 60.51 (10) $a$ $^{3}_{0}$ and α q = 672 (28) $a$ $^{5}_{0}$.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Full radiator-perturber interaction in computer simulations of hydrogenic spectral line broadening by plasmas

Spectral line broadening by plasmas can be computed by solving the equation of motion for the dipole of the radiating system perturbed by a fluctuating potential obtained from computer simulations. Such calculations have relied on the multipole expansion of the radiator-plasma interaction often keeping only the dipole term. With increasing density, however, higher multipoles as well as plasma perturbers overlapping the bound electron wave functions are expected to become important. For hydrogenic systems, the atomic matrix elements of the full Coulomb and screened Coulomb interactions are given by analytical formulas. Using these results, a computer simulation approach that accounts for the full radiator-plasma interaction is developed. One benefit is the removal of inherent strong collision divergences in the multipole expansion approximation. Furthermore, it yields the plasma polarization shift produced by perturbers penetrating the wave function of the radiator bound electrons. Here, the model was applied to hydrogenic argon Ly-α , Ly- β , and Ly-$\gamma$ spectral lines in a dense argon plasma at free electron densities of 10 24 or 10 25 cm ⁻3 and temperature of $800$ $eV$ relevant to plasma diagnostic techniques for inertial confinement fusion implosions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

All-Order Full-Coulomb Quantum Spectral Line-Shape Calculations

Understanding how atoms interact with hot dense matter is essential for astrophysical and laboratory plasmas. Interactions in high-density plasmas broaden spectral lines, providing a rare window into interactions that govern, for example, radiation transport in stars. However, up to now, spectral line-shape theories employed at least one of three common approximations: second-order Taylor treatment of broadening operator, dipole-only interactions between atom and plasma, and classical treatment of perturbing electrons. In this Letter, we remove all three approximations simultaneously for the first time and test the importance for two applications: neutral hydrogen and highly ionized magnesium and oxygen. Finally, we found 15%–50% change in the spectral line widths, which are sufficient to impact applications including white-dwarf mass determination, stellar-opacity research, and laboratory plasma diagnostics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Resonance tunneling spectroscopy of heteropoly compounds

The electron tunneling spectra of phosphomolybdic and phosphomolybdovanadic acids have been measured using a scanning tunneling microscope. A new mechanism of negative differential resistance (NDR) formation in tunneling nanocontacts is established, which is general for all systems featuring the Wannier-Stark localization effect. A two-center inelastic resonance tunneling model is constructed, which allows the values of both electron and vibrational energy parameters to be determined from the measured spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Two-center Coulomb problem with Calogero interaction

We show that the Calogero-type perturbation preserves the integrability and partial separation of variables for the Stark–Coulomb and two-center Coulomb problems, and present the explicit expressions of their constants of motion. We reveal that this perturbation preserves the spectra of initial systems, but leads to the change of degree of degeneracy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Anharmonic Bloch oscillations of electrons in electrically biased superlattices

The phenomenon of anharmonic Bloch oscillations (i.e., oscillations with a frequency which is a multiple of the Bloch frequency) is considered. The energy-band structure of silicon-carbide polytypes where these oscillations are observed is calculated ab initio. A one-dimensional model potential making it possible to calculate the Stark wave functions in a biased superlattice is constructed for these polytypes. The transfer matrix method is used to find the set of energy levels (the so-called Stark ladder) and calculate the electron wave functions. It is shown that both radiative transitions between neighboring Stark levels (at the Bloch frequency) and transitions in the form of jumps via several levels, accompanied by emission at frequencies that are multiples of the Bloch frequency, may occur. The calculated probabilities of transitions between Stark-ladder levels increase with increasing applied field strength.

36 MATERIALS SCIENCE↗
DOE OSTI2015

ZAPP shot summary

This was the second Z Astrophysical Plasma Properties (ZAPP) fundamental science shot series of 2015. ZAPP experiments measure fundamental properties of atoms in plasmas to solve the following important astrophysical puzzles: Why can’t we accurately model the opacity of Fe at the convection zone boundary in the Sun? How accurate are the photoionization models used to interpret data from xray satellite observations? and Why doesn’t spectral fitting provide the correct properties for White Dwarfs?

79 ASTRONOMY AND ASTROPHYSICS↗