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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

Sulfur Dioxide (SO2)↗
NASA NTRS1988

Identification of new fluorescence processes in the UV spectra of cool stars from new energy levels of Fe II and Cr II

Two fluorescence processes operating in atmospheres of cool stars, symbiotic stars, and the Sun are presented. Two emission lines, at 1347.03 and 1360.17 A, are identified as fluorescence lines of Cr II and Fe II. The lines are due to transitions from highly excited levels, which are populated radiatively by the hydrogen Lyman alpha line due to accidental wavelength coincidences. Three energy levels, one in Cr II and two in Fe II, are reported.

Johansson, Sveneric↗
DOE OSTI2025

The Impact of Carotenoid Energy Levels on the Exciton Dynamics and Singlet–Triplet Annihilation in Isolated Bacterial Light-Harvesting 2 Complexes

The light-harvesting 2 (LH2) complex of purple phototrophic bacteria plays a critical role in absorbing solar energy and distributing the excitation energy. Exciton dynamics within LH2 complexes are controlled by the structural arrangement and energy levels of the bacteriochlorophyll (BChl) and carotenoid (Car) pigments. However, there is still debate over the competing light-harvesting versus energy-dissipation pathways. In this work, we compared five variants of the LH2 complex from genetically modified strains of Rhodobacter sphaeroides, all containing the same BChls but different Cars with increasing conjugation: zeta-carotene (N = 7; LH2 Zeta ), neurosporene (N = 9; LH2 Neu ), spheroidene (N = 10; LH2 Spher ), lycopene (N = 11; LH2 Lyco ), and spirilloxanthin (N = 13; LH2 Spir ). Absorption measurements confirmed that the Car excited-state energy decreased with increasing conjugation. Similarly, fluorescence spectra showed that the B850 BChl emission peak had an increasing red shift from LH2 Zeta →(LH2 Neu /LH2 Spher )→LH2 Lyco →LH2 Spir . In contrast, time-resolved fluorescence and ultrafast transient absorption (fs-TA) revealed similar excited-state lifetimes (∼1 ns) for all complexes except LH2 Spir (∼0.7 ns). From fs-TA analysis, an additional ∼7 ps nonradiative dissipation step from B850 BChl was observed for LH2 Zeta . Further, singlet− singlet and singlet−triplet annihilation studies showed a ∼50% average fluorescence lifetime reduction in LH2Zeta at high laser power and high repetition rate, compared to ∼10−15% reductions in LH2 Neu /LH2 Spher /LH2 Lyco and minimal lifetime change in LH2 Spir . In LH2 Zeta , the fastest decay component (<50 ps) became prominent at high repetition rates, consistent with strong singlet−triplet annihilation. Nanosecond TA measurements revealed long-lived (>40 μs) BChl triplet states in LH2 Zeta and signs of damage caused by singlet oxygen, whereas other LH2s showed faster triplet quenching (∼18 ns) by Cars. These findings highlight a key design principle of LH2 complexes: the Car triplet energy must be significantly lower than the BChl triplet energy to efficiently quench BChl triplets that otherwise act as potent “trap states,” causing exciton annihilation in laser-based experiments or photodamage in native membranes.

Absorption↗
NASA NTRS1965

Lower Bounds for the Energy Levels of Anharmonic Oscillators

The lower‐bounds method presented by Löwdin in the preceding paper has been applied to oscillators perturbed by third‐ and fourth‐power terms in the potential‐energy expression. For favorable cases agreement between upper and lower bounds is easily carried to many more figures than are likely to be physically significant. In many cases the lower bounds agreed more closely to the true eigenvalue than did the corresponding upper bounds. For a given basis set, this method gives closer bounds than that of Bazley and Fox, except for energy levels too high to be satisfactorily treated in the given basis. The only disadvantage found was that for close bounds double precision proved necessary, indicating more than ordinary loss of computational accuracy.

Reid, Charles E.↗
NASA NTRS1978

The excitation of electronic transverse energy levels in an intense magnetic field

Observations of the X-ray pulsar Hercules X-1 show a line emission feature at about 60 keV, which has been interpreted as the fundamental electron cyclotron line in a magnetic field of around six trillion gauss. In this interpretation, the line radiation results from transitions between transverse energy levels, which are quantized by the field. The expected line luminosity from the excitation of these levels by protons which are falling into the polar cap of a neutron star are calculated. They are assumed to attain kinetic energies up to around 200 MeV, the gravitational potential energy at the surface. The cross sections for high energy Coulomb encounters between small pitch angle protons and electrons in a strong field are measured and used to calculate the energy loss rate of the infalling protons. This rate, together with the rate of elastic nuclear proton collisions, is then used to calculate the number of line photons an infalling proton can be expected to produce, directly or indirectly. The results are applied to Hercules X-1.

Bussard, R. W.↗
NASA NTRS1976

Resonance lines and energy levels of Cs III, Ba IV, and La V

Spectra of Cs III, Ba IV, and La V were photographed in a low-voltage sliding spark on a 10.7 m normal-incidence vacuum spectrograph. These ions are isoelectronic with neutral iodine and display a halogen-like energy level structure. Detailed isoelectronic comparisons, level transition diagrams, and tabular data on the transitions of the ions and percentage compositions of Cs III configurations are presented.

Epstein, G. L.↗
DOE OSTI2026

Tunable Electronic Energy Level Alignment and Exciton Diversity in Organic–Inorganic van der Waals Heterostructures

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic monolayers, incorporating molecular monolayers introduces additional degrees of tunability and functionality. Here, in this study, we investigate hybrid bilayers composed of atomically thin perylene-based molecular crystals interfaced with monolayer transition metal dichalcogenides (TMDs), specifically MoS 2 and WS 2 . Using the ab initio many-body perturbation theory within the GW approximation and the Bethe-Salpeter equation approach, we predict emergent properties beyond those of the isolated constituent systems. Notably, we find substantial renormalization of monolayer molecular crystal band gap due to TMD-induced polarization. Furthermore, by varying the TMD monolayer, we demonstrate tuning of the energy level alignment of the bilayer and subsequent control over a diversity of lowest-energy excitons, which include strongly bound hybrid excitons and long-lived charge-transfer excitons. These findings establish organic-inorganic van der Waals heterostructures as a promising class of materials for tunable optoelectronic devices and quantum excitonic phenomena, expanding the design space for low-dimensional systems.

GW-BSE calculations↗
NASA NTRS1988

Accuracy of analytic energy level formulas applied to hadronic spectroscopy of heavy mesons

Linear and harmonic potential models are used in the nonrelativistic Schroedinger equation to obtain article mass spectra for mesons as bound states of quarks. The main emphasis is on the linear potential where exact solutions of the S-state eigenvalues and eigenfunctions and the asymptotic solution for the higher order partial wave are obtained. A study of the accuracy of two analytical energy level formulas as applied to heavy mesons is also included. Cornwall's formula is found to be particularly accurate and useful as a predictor of heavy quarkonium states. Exact solution for all partial waves of eigenvalues and eigenfunctions for a harmonic potential is also obtained and compared with the calculated discrete spectra of the linear potential. Detailed derivations of the eigenvalues and eigenfunctions of the linear and harmonic potentials are presented in appendixes.

Badavi, Forooz F.↗
NASA NTRS1988

Accurate energy levels for singly ionized platinum (Pt II)

New observations of the spectrum of Pt II have been made with hollow-cathode lamps. The region from 1032 to 4101 A was observed photographically with a 10.7-m normal-incidence spectrograph. The region from 2245 to 5223 A was observed with a Fourier-transform spectrometer. Wavelength measurements were made for 558 lines. The uncertainties vary from 0.0005 to 0.004 A. From these measurements and three parity-forbidden transitions in the infrared, accurate values were determined for 28 even and 72 odd energy levels of Pt II.

Reader, Joseph↗
NASA NTRS2001

Vibrational energy levels for CH4 from an ab initio potential

Many areas of astronomy and astrophysics require an accurate high temperature spectrum of methane (CH4). The goal of the present research is to determine an accurate ab initio potential energy surface (PES) for CH4. As a first step towards this goal, we have determined a PES including up to octic terms. We compare our results with experiment and to a PES based on a quartic expansion. Our octic PES gives good agreement with experiment for all levels, while the quartic PES only for the lower levels.

Methane/chemistry↗
NASA NTRS1991

The effect of diet, exercise, and 7,12-dimethylbenz(a)anthracene on food intake, body composition, and carcass energy levels in virgin female BALB/c mice

The effects of diet, exercise, and 7,12-dimethylbenz(a)anthracene (DMBA), a mammary-tumor carcinogen, on food intake, energy consumption, body weight, and body composition in virgin female BALB/c mice are investigated. Diet, exercise, and DMBA all had pronounced effects on energy consumption, which in turn affected body composition. These treatments may influence manifestations of breast cancer via their effects on body composition.

Lane, Helen W.↗
DOE OSTI2024

Energy Level Gradients from Surface to Bulk in Hybrid Metal-Halide Perovskite Thin Films

Variations in local strain, defect densities, and composition of hybrid metal-halide perovskites have been reported to create heterogeneous energy landscapes in thin films, which impact charge-carrier diffusion and recombination dynamics. Here, we employ one- and two-photon transient absorption spectroscopy to selectively probe the dynamics of charge carriers from surface and bulk regions of methylammonium lead bromide thin films. Differences in the transient absorption spectra indicate that an energy gradient of approximately 100 meV is formed between the higher band-gap surface and lower band-gap bulk regions. Thus, during their lifetime, photoexcited carriers move away from the surface to recombine in the bulk, where our experiments detect long-lived charge populations despite the significant band splitting that has conventionally been assumed to inhibit efficient radiative recombination. Supported by first-principles calculations, we demonstrate that bright emission can still arise from the bulk with states that occupy a wide range of momenta in the vicinity of the band extrema, which show strong dipole transitions. Our results report that photoexcitations in the hybrid perovskites avoid defect-rich surface regions, and that particularly strong emission is generated from accumulated excitation populations in the bulk. Published by the American Physical Society 2024

Bourelle, Sean A.↗