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Results for “ELECTRON SPECTRA”

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 OSTI2020

Extracting the Frequency-Dependent Dynamic Stokes Shift from Two-Dimensional Electronic Spectra with Prominent Vibrational Coherences

The dynamic Stokes shift is a common means for characterizing ultrafast solvation dynamics of electronically excited states. Here we extract the excitation frequency-dependent dynamic Stokes shift from two-dimensional electronic spectra (2DES) of cresyl violet, a molecule with a well-defined vibronic progression. The extracted dynamic Stokes shift function, S(t), exhibits oscillatory behavior, and the oscillatory components are assigned to intramolecular vibrational modes through DFT and TD-DFT calculations. Here, the well-characterized oscillations are incorporated into the fitting procedure of S(t). The excitation frequency dependence of the ultrafast response is examined through the analysis of S(t) obtained from slices taken at different excitation frequencies of the 2DES spectra. The extracted ultrafast timescales range from 36 to 98 fs, and we interpret the frequency dependence of the timescales in the context of other dynamic processes that also lead to lineshape changes in the 2DES spectrum, such as vibrational energy relaxation and spectral diffusion. Through comparison of the extracted timescales, we find that the fastest timescales are extracted over a range of excitation frequencies, where contributions from vibrational relaxation and spectral diffusion can be minimized.

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

An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra

Linear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here, we introduce a pure state Ehrenfest approach to obtain accurate linear and nonlinear spectra that is applicable to systems with large numbers of excited states and complex chemical environments. We achieve this by representing the initial conditions as sums of pure states and unfolding multi-time correlation functions into the Schrödinger picture. By doing this, we show that one can obtain significant improvements in accuracy over the previously used projected Ehrenfest approach and that these benefits are particularly pronounced in cases where the initial condition is a coherence between excited states. While such initial conditions do not arise when calculating linear electronic spectra, they play a vital role in capturing multidimensional spectroscopies. We demonstrate the performance of our method by showing that it is able to quantitatively capture the exact linear, 2D electronic spectroscopy, and pump–probe spectra for a Frenkel exciton model in slow bath regimes and is even able to reproduce the main spectral features in fast bath regimes.

Chemistry↗
NASA NTRS1998

Radial Distribution of Electron Spectra from High-Energy Ions

The average track model describes the response of physical and biological systems using radial dose distribution as the key physical descriptor. We report on an extension of this model to describe the average distribution of electron spectra as a function of radial distance from an ion. We present calculations of these spectra for ions of identical linear energy transfer (LET), but dissimilar charge and velocity to evaluate the differences in electron spectra from these ions. To illustrate the usefulness of the radial electron spectra for describing effects that are not described by electron dose, we consider the evaluation of the indirect events in microdosimetric distributions for ions. We show that folding our average electron spectra model with experimentally determined frequency distributions for photons or electrons provides a good representation of radial event spectra from high-energy ions in 0.5-2 micrometer sites.

Cucinotta, Francis A.↗
NASA NTRS2003

Electron Bremsstrahlung Hard X-Ray Spectra, Electron Distributions and Energetics in the 2002 July 23 Solar Flare

We present and analyze the first high-resolution hard X-ray spectra from a solar flare observed in both X-ray/gamma-ray continuum and gamma-ray lines. The 2002 July 23 flare was observed by the Ramaty High Energy Solar Spectroscopic Imager (RHESSI). The spatially integrated photon flux spectra are well fitted between 10 and 300 keV by the combination of an isothermal component and a double power law. The flare plasma temperature peaks at 40 MK around the time of peak hard X-ray emission and remains above 20 MK 37 min later. We derive the evolution of the nonthermal mean electron flux distribution by directly fitting the RHESSI X-ray spectra with the thin-target bremsstrahlung from a double power-law electron distribution with a low-energy cutoff. We also derive the evolution of the electron flux distribution on the assumption that the emission is thick-target bremsstrahlung. We find that the injected nonthermal electrons are well described throughout the flare by this double power-law distribution with a low-energy cutoff that is typically between 20 - 40 keV. Using our thick-target results, we compare the energy contained in the nonthermal electrons with the energy content of the thermal flare plasma observed by RHESSI and GOES. We find that the minimum total energy deposited into the flare plasma by nonthermal electrons, 2.6 x 10(exp 31) erg, is on the order of and possibly less than the energy in the thermal plasma. However, these fits do not rule out the possibility that the energy in nonthermal electrons exceeds the energy in the thermal plasma. This work was supported in part by the RHESSI Project and the NASA Sun-Earth Connection program.

Holman, G. D.↗
NASA NTRS2003

Electron Bremsstrahlung Hard X-Ray Spectra, Electron Distributions and Energetics in the 2002 July 23 Solar Flare

We present and analyze the first high-resolution hard X-ray spectra from a solar flare observed in both X-ray/gamma-ray continuum and gamma-ray lines. The 2002 July 23 flare was observed by the Ramaty High Energy Solar Spectroscopic Imager (RHESSI). The spatially integrated photon flux spectra are well fitted between 10 and 300 keV by the combination of an isothermal component and a double power law. The flare plasma temperature peaks at 40 MK around the time of peak hard X-ray emission and remains above 20 MK 37 min later. We derive the evolution of the nonthermal mean electron flux distribution by directly fitting the RHESSI X-ray spectra with the thin-target bremsstrahlung from a double power-law electron distribution with a low-energy cutoff. We also derive the evolution of the electron flux distribution on the assumption that the emission is thick-target bremsstrahlung. We find that the injected nonthermal electrons are well described throughout the flare by this double power-law distribution with a low-energy cutoff that is typically between 20-40 keV. Using our thick-target results, we compare the energy contained in the nonthermal electrons with the energy content of the thermal flare plasma observed by RHESSI and GOES. We find that the minimum total energy deposited into the flare plasma by nonthermal electrons, 2.6 x 10(exp 31)erg, is on the order of and possibly less than the energy in the thermal plasma. However, these fits do not rule out the possibility that the energy in nonthermal electrons exceeds the energy in the thermal plasma.

Holman, Gordon D.↗
NASA NTRS1983

Complex time dependent wave packet technique for thermal equilibrium systems - Electronic spectra

A time dependent wave packet method is presented for the rapid calculation of the properties of systems in thermal equilibrium and is applied, as an illustration, to electronic spectra. The thawed Gaussian approximation to quantum wave packet dynamics combined with evaluation of the density matrix operator by imaginary time propagation is shown to give exact electronic spectra for harmonic potentials and excellent results for both a Morse potential and for the band contours of the three transitions of the visible electronic absorption spectrum of the iodine molecule. The method, in principle, can be extended to many atoms (e.g., condensed phases) and to other properties (e.g., infrared and Raman spectra and thermodynamic variables).

Reimers, J. R.↗
NASA NTRS1987

The electronic spectra of mu-peroxodicobalt(III) complexes

Problems found in the determination of the electronic spectra of mu-peroxodicobalt(III) complexes are considered, and the common formation of different mu-peroxocomplexes upon oxygenation of Co(II)-ligand solutions is discussed. Three classes of spectra have been identified: (1) planar single bridged complexes; (2) nonplanar single-bridged complexes with a dihedral angle near 145 deg; and (3) dibridged mu-OH(-),O2(2-) complexes with a dihedral angle near 60 deg. All of the peroxide ligand-to-metal charge-transfer spectra are found to be consistent with a simple model that assumes a sinusoidal dependence of pi-asterisk O2(2-) energies and sigma-overlaps upon the dihedral angle.

Miskowski, Vincent M.↗
DOE OSTI2025

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory

Efficient and accurate computation of molecular Auger electron spectra for larger systems is limited by the rapid increase in the number of doubly ionized final states as the system size grows. Here, in this work, we benchmark the application of multiconfiguration pair-density functional theory with a restricted active space (RAS) reference wave function for computing the carbon K-edge decay spectra of 20 organic molecules. Decay rates are computed within the one-center approximation. We evaluate the performance of different basis sets and on-top functionals and find that multiconfiguration pair-density functional theory achieves accuracy comparable to RAS followed by second-order perturbation theory, but at significantly lower computational cost.

Fouda, Adam E. A. [Argonne National Laboratory (AN↗
NASA NTRS1989

Characteristics of energetic solar flare electron spectra

A 55 event survey of energy spectra of 0.1-100 MeV interplanetary electrons originating from solar flares as measured by two spectrometers onboard the ISEE 3 (ICE) spacecraft for the years 1978-1982 has been completed. Spectra generated using the maximum flux of a given event in each energy channel were restricted to events with a well-defined flux rise time. Two broad groups of electron spectra are considered. In one group, the spectra are well represented by a single power law in rigidity with spectral index in the range 3-4.5. The spectra in the other group deviate from a power law in rigidity systematically in that they harden with increasing rigidity. Events with near power-law spectra are found to be correlated with long-duration soft X-ray events, whereas those with hardening spectra are correlated with short-duration events. The possible variation of acceleration and propagation processes with the properties of the flare site is discussed, using the duration of the soft X-ray flare emission as an indicator of the physical parameters of the flare site (flare volume, density, coronal height, and magnetic field geometry).

Moses, Dan↗
NASA NTRS1973

Auroral electron spectra

Discussion of the suitability of available differential electron flux data for auroral analyses. The differential energy spectra of auroral electrons at several altitudes computed by Berger et al. (1973) and Rees and Jones (1973) for initial electron energies of 10, 5, and 2 keV are reviewed, and it is concluded that they are suitable for auroral analyses.

Rees, M. H.↗
DOE OSTI2026

Long-lived polaritonic coherence and polaron decoupling effects in 2D electronic spectra

Molecular polaritons, formed by coupling molecular excitons with cavity photons, offer a promising platform for exploring quantum phenomena. A key challenge is understanding how these hybrid states maintain coherence in the presence of environmental vibrations. Here, we show theoretically that collective coupling of many molecular excitons in a cavity can protect polariton coherence from phonon-induced decoherence. Under realistic conditions, the coherence time can extend up to 200 fs at room temperature, compared with 15 fs for typical molecular systems. Simulations of two-dimensional electronic spectra reveal prolonged oscillations between upper and lower polariton states, and reduced vibrational coupling as indicated by changes in the nodal line slope of the lower polariton peak. These findings provide guidance for experimental efforts to realize long-lived polaritons, such as coupling CdSe nanoplatelets to optical cavities.

2D electronic spectroscopy↗
NASA NTRS1992

The derivation of parent electron spectra from bremsstrahlung hard X-ray spectra

A numerical method is formulated to derive the spectrum of the parent electrons from the hard X-ray spectrum produced in optically thin bremsstrahlung. The method can utilize any form for the bremsstrahlung cross sections, and it provides accurate estimates of uncertainties in the derived electron spectrum based on uncertainties in the photon measurements. This method is applied to test photon spectra, as well as to hard X-ray spectra of the June 27, 1980 solar flare which was observed by high spectral resolution detectors. Future measurements with much more sensitive detectors will enable this method to be used to derive detailed, accurate flare electron spectra.

Johns, Christopher M.↗