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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Physics with CEBAF at 12 GeV and future opportunities

Here, we summarize the ongoing scientific program of the 12 GeV Continuous Electron Beam Accelerator Facility (CEBAF) and give an outlook into future opportunities. The program addresses important topics in nuclear, hadronic, and electroweak physics, including nuclear femtography, meson and baryon spectroscopy, quarks and gluons in nuclei, precision tests of the standard model and dark sector searches. Potential upgrades of CEBAF and their impact on scientific reach are discussed, such as higher luminosity, the addition of polarized and unpolarized positron beams, and doubling the beam energy.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

The hyperplane of early-type galaxies: using stellar population properties to increase the precision and accuracy of the fundamental plane as a distance indicator

ABSTRACT We use deep spectroscopy from the SAMI (Sydney-AAO Multi-object Integral) Galaxy Survey to explore the precision of the fundamental plane (FP) of early-type galaxies as a distance indicator for future single-fibre spectroscopy surveys. We study the optimal trade-off between sample size and signal-to-noise ratio (SNR), and investigate which additional observables can be used to construct hyperplanes with smaller intrinsic scatter than the FP. We add increasing levels of random noise (parametrized as effective exposure time) to the SAMI spectra to study the effect of increasing measurement uncertainties on the FP- and hyperplane-inferred distances. We find that, using direct-fit methods, the values of the FP and hyperplane best-fitting coefficients depend on the spectral SNR, and reach asymptotic values for a mean $\langle \mathrm{ SNR} \rangle =40\, \mathrm{\mathring{\rm A}}^{-1}$. As additional variables for the FP we consider three stellar-population observables: light-weighted age, stellar mass-to-light ratio, and a novel combination of Lick indices ($I_\mathrm{age}$). For an $\langle \mathrm{ SNR} \rangle =45~\mathrm{\mathring{\rm A}}^{-1}$ (equivalent to 1-h exposure on a 4-m telescope), all three hyperplanes outperform the FP as distance indicators. Being an empirical spectral index, $I_\mathrm{age}$ avoids the model-dependent uncertainties and bias underlying age and mass-to-light ratio measurements, yet yields a 10 per cent reduction of the median distance uncertainty compared to the FP. We also find that, as a by-product, the $I_\mathrm{age}$ hyperplane removes most of the reported environment bias of the FP. After accounting for the different SNR, these conclusions also apply to a 50 times larger sample from SDSS-III (Sloan Digital Sky Survey). However, in this case, only $\mathrm{ age}$ removes the environment bias.

D’Eugenio, Francesco (ORCID:0000000323888172)↗
DOE OSTI2022

Visualizing the Nanoscale Oxygen and Cation Transport Mechanisms during the Early Stages of Oxidation of Fe–Cr–Ni Alloy Using In Situ Atom Probe Tomography

Abstract Understanding the early stages of interactions between oxygen and material surfaces—especially at very high spatial resolutions—is highly beneficial for fields ranging from materials degradation, corrosion, geological sciences, forensics, and catalysis. The ability of in situ atom probe tomography (APT) is demonstrated to track the diffusion of oxygen and metal ions at nanoscale spatial resolution during the early stages of oxidation of a model Fe–Cr–Ni alloy. Using 18 O isotope tracers in these in situ APT experiments and complementary ex situ multimodal microscopy, spectroscopy, and computational simulations allows to precisely analyze the kinetics of oxidation and determine that outward cation diffusion to oxide/air interface is the primary mechanism for intragranular oxide growth in this alloy at 300 °C. This unique in situ isotopic tracer APT approach and the insights gained can be highly beneficial for studying early stages of gas–surface reactions in a broad array of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Experimental and theoretical investigation of the crystalline surface, film, and interface properties of antiperovskite Mn 3 GaN grown by molecular beam epitaxy on MgO(001)

Here, we present a study of the epitaxial growth, characterization, and theoretical modeling of thin film antiperovskite Mn 3 GaN, an antiferromagnetic material with kagome structure which is grown on MgO (001) substrates using N-plasma-assisted molecular beam epitaxy. Reflection high energy electron diffraction is used to assess the in-plane evolution of the film structure during growth, and the surface is investigated in-situ using scanning tunneling microscopy and Auger electron spectroscopy. These results are combined with precision measurements done ex-situ determining the film lattice constants using a combination of x-ray diffraction with reciprocal space mapping and scanning transmission electron microscopy. Overall, a uniform, homogeneous film with an atomically smooth vacuum surface and atomically sharp substrate interface is found having very small in-plane tensile strain and mild out-of-plane compressive strain. First-principles theoretical calculations are applied in order to ascertain the lowest energy models for both the Mn 3 GaN surface and the Mn 3 GaN/MgO film/substrate interface. Models including MnGa versus MnN surface layers and MnGa versus MnN interfacial layers are considered as functions of both the Mn and Ga chemical potentials. The predictions are discussed in comparison to the experimental results. The overall findings suggest that Mn 3 GaN on MgO(001) is a viable epitaxial film which can be further explored in connection with antiferromagnetic spintronics.

Density functional theory↗
DOE OSTI2021

Stellar loci IV. red giant stars

In the fourth paper of this series, we present the metallicity-dependent Sloan Digital Sky Survey (SDSS) stellar color loci of red giant stars, using a spectroscopic sample of red giants in the SDSS Stripe 82 region. The stars span a range of 0.55 – 1.2 mag in color g – i, –0.3 – –2.5 in metallicity [Fe/H], and have values of surface gravity log g smaller than 3.5 dex. As in the case of main-sequence (MS) stars, the intrinsic widths of loci of red giants are also found to be quite narrow, a few mmag at maximum. There are however systematic differences between the metallicity-dependent stellar loci of red giants and MS stars. The colors of red giants are less sensitive to metallicity than those of MS stars. With good photometry, photometric metallicities of red giants can be reliably determined by fitting the u – g, g – r, r – i, and i – z colors simultaneously to an accuracy of 0.2 – 0.25 dex, comparable to the precision achievable with low-resolution spectroscopy for a signal-to-noise ratio of 10. By comparing fitting results to the stellar loci of red giants and MS stars, we propose a new technique to discriminate between red giants and MS stars based on the SDSS photometry. The technique achieves completeness of ~70 per cent and efficiency of ~80 per cent in selecting metal-poor red giant stars of [Fe/H] ≤ –1.2. It thus provides an important tool to probe the structure and assemblage history of the Galactic halo using red giant stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Deep learning based event reconstruction for cyclotron radiation emission spectroscopy

The objective of the cyclotron radiation emission spectroscopy (CRES) technology is to build precise particle energy spectra. This is achieved by identifying the start frequencies of charged particle trajectories which, when exposed to an external magnetic field, leave semi-linear profiles (called tracks) in the time–frequency plane. Due to the need for excellent instrumental energy resolution in application, highly efficient and accurate track reconstruction methods are desired. Deep learning convolutional neural networks (CNNs) - particularly suited to deal with information-sparse data and which offer precise foreground localization—may be utilized to extract track properties from measured CRES signals (called events) with relative computational ease. In this work, we develop a novel machine learning based model which operates a CNN and a support vector machine in tandem to perform this reconstruction. A primary application of our method is shown on simulated CRES signals which mimic those of the Project 8 experiment—a novel effort to extract the unknown absolute neutrino mass value from a precise measurement of tritium β - -decay energy spectrum. When compared to a point-clustering based technique used as a baseline, we show a relative gain of 24.1% in event reconstruction efficiency and comparable performance in accuracy of track parameter reconstruction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

DAmodel: hierarchical Bayesian modelling of DA white dwarfs for spectrophotometric calibration

We use hierarchical Bayesian modelling to calibrate a network of 32 all-sky faint DA white dwarf (DA WD) spectrophotometric standards (⁠16.5 < V , 19.5⁠) alongside three CALSPEC standards, from 912 Å to 32 μm. The framework is the first of its kind to jointly infer photometric zero points and WD parameters (surface gravity log g⁠, effective temperature T eff ⁠, extinction A V ⁠, dust relation parameter R V ) by simultaneously modelling both photometric and spectroscopic data. We model panchromatic Hubble Space Telescope Wide Field Camera 3 (HST/WFC3) UVIS and IR photometry, HST/STIS UV spectroscopy, and ground-based optical spectroscopy to sub-per cent precision. Photometric residuals for the sample are the lowest yet yielding < 0.004 mag RMS on average from the UV to the NIR, achieved by jointly inferring time-dependent changes in system sensitivity and WFC3/IR count-rate nonlinearity. Our GPU-accelerated implementation enables efficient sampling via Hamiltonian Monte Carlo, critical for exploring the high-dimensional posterior space. The hierarchical nature of the model enables population analysis of intrinsic WD and dust parameters. Inferred spectral energy distributions from this model will be essential for calibrating the James Webb Space Telescope as well as next-generation surveys, including Vera Rubin Observatory’s Legacy Survey of Space and Time and the Nancy Grace Roman Space Telescope.

methods: statistical↗
DOE OSTI2025

Antenna arrays for neutrino mass measurements with cyclotron radiation emission spectroscopy

Cyclotron Radiation Emission Spectroscopy (CRES) is a technique for precision measurements of kinetic energies of charged particles, pioneered by the Project 8 experiment to measure the neutrino mass using the tritium end-point method. It was recently employed for the first time to measure the molecular tritium spectrum and place a limit on the neutrino mass using a cubic-centimeter-scale detector. Future direct neutrino mass experiments are developing the technique to overcome the systematic and statistical limitations of current detectors. Here, this paper describes one such approach, namely the use of antenna arrays for CRES in free space. Phenomenology, detector design, simulation, and performance estimates are discussed, culminating with an example design with a projected sensitivity of 𝑚 𝛽 < ⁢0.04 eV/𝑐 2 . Prototype antenna array measurements are also shown for a demonstrator-scale setup as a benchmark for the simulation. By consolidating these results, this paper serves as a comprehensive reference for the development and performance of antenna arrays for CRES.

Physics - Nuclear physics and radiation physics↗
DOE OSTI2024

Digital Twin for Chemical Science (DTCS) v0.01

Directly visualizing the trajectories of chemistry can unravel novel insights into the behavior of catalysts, gas phase reactions, photo-induced dynamics, and building blocks for quantum information processing. The ability of explicitly identifying, tracking, and tagging the exchange of matter, hence the annihilation and creation of new chemical species, can be best realized through a close coupling of theory and experiment. While the synchrotron-based characterization facilities propelled rapidly in its hardware, providing higher brightness, better resolution, and more precision, the software infrastructure is lagging. We developed DTCS (Digital Twin for Chemical Science) v.01, a central platform that faithfully mimics advanced instrumentations in Scientific User Facilities, by solving a variety of technical challenges in data acquisition, analysis, and model-driven interpretation. Rooted in physics and accelerated by AI, we validated this concept by direct comparison with precise experimental X-ray Photoelectron Spectroscopy (XPS) observations using a ubiquitous metal-water interfacial scenario, i.e., Ag/H2O as our main narrative. The DTCS v.01 input mirrors how the bench chemists work, with the output directly linked to the end station computer, thereby providing a user-friendly, knowledge-driven, and accessible user experience with mechanistic insights standardized in a way that are ready to be published, versioned, and transferred flexibly.

Qian, Jin↗
DOE OSTI2025

Performance of the AstroPix Prototype Module for the Barrel Imaging Calorimeter at the ePIC Detector and in Space-Based Payloads

AstroPix is a high-voltage CMOS (HV-CMOS) monolithic active pixel sensor originally developed to enable precision gamma-ray imaging and spectroscopy in the medium-energy regime (~100 keV–100 MeV) based on the groundwork laid by ATLASpix and MuPix. It features a 500 μm pixel pitch, in-pixel amplification and digitization, and low power consumption (~3-4 mW/cm2), making it scalable for large-area, multilayer telescope detector planes. The detectors have a designed dynamic range of 25 keV to 700 keV. With these features, AstroPix meets the requirements of future space-based high-energy telescopes and the imaging layers of the Barrel Imaging Calorimeter (BIC) in the Electron-Proton/Ion Collider (ePIC) detector at the future Electron-Ion Collider (EIC). For the space-based payload, AstroPix is being integrated into sounding rocket and balloon payloads to demonstrate the technical readiness of the devices. For BIC, AstroPix-based imaging layers interleaved within the lead/scintillating-fiber (Pb/SciFi) sampling calorimeter provide granular shower imaging, enabling key performance features such as electron/pion or gamma/neutral pion separation. As part of the ongoing detector R&D efforts, we have been testing various AstroPix_v3 configurations: the single chip, a quad-chip assembly, a three-layer stack of quad chips, and a 9-chip module that represents the smallest prototype unit of the BIC imaging layer. This presentation will highlight recent performance test results from these AstroPix detector configurations.

Kim, Bobae (ORCID:0000000295396815)↗
DOE OSTI2022

The K2 Galactic Archaeology Program Data Release 3: Age-abundance Patterns in C1–C8 and C10–C18

We present the third and final data release of the K2 Galactic Archaeology Program (K2 GAP) for Campaigns C1–C8 and C10–C18. We provide asteroseismic radius and mass coefficients, κ R and κ M , for ~19,000 red giant stars, which translate directly to radius and mass given a temperature. As such, K2 GAP DR3 represents the largest asteroseismic sample in the literature to date. K2 GAP DR3 stellar parameters are calibrated to be on an absolute parallactic scale based on Gaia DR2, with red giant branch and red clump evolutionary state classifications provided via a machine-learning approach. Combining these stellar parameters with GALAH DR3 spectroscopy, we determine asteroseismic ages with precisions of ~20%–30% and compare age-abundance relations to Galactic chemical evolution models among both low- and high-α populations for α, light, iron-peak, and neutron-capture elements. We confirm recent indications in the literature of both increased Ba production at late Galactic times as well as significant contributions to r-process enrichment from prompt sources associated with, e.g., core-collapse supernovae. With an eye toward other Galactic archeology applications, we characterize K2 GAP DR3 uncertainties and completeness using injection tests, suggesting that K2 GAP DR3 is largely unbiased in mass/age, with uncertainties of 2.9% (stat.) ± 0.1% (syst.) and 6.7% (stat.) ± 0.3% (syst.) in κ R and κ M for red giant branch stars and 4.7% (stat.) ± 0.3% (syst.) and 11% (stat.) ± 0.9% (syst.) for red clump stars. We also identify percent-level asteroseismic systematics, which are likely related to the time baseline of the underlying data, and which therefore should be considered in TESS asteroseismic analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Calibration-free analysis of Li isotope ratios using laser ablation and laser absorption spectroscopy

We introduce a rapid, calibration-free, all-optical method for high-precision lithium isotope ratio measurements in solid materials using laser ablation combined with tunable laser absorption spectroscopy. A new asynchronous acquisition method is used to acquire time-resolved, high-resolution spectra of the 6Li and 7Li D1 and D2 transitions near 671 nm. Isotope ratios and atomic column densities are extracted from measured spectra via a physics-based fitting model including hyperfine structure. Under 1 Torr air, spectra recorded = 0.75 ms after plasma onset exhibit narrow linewidths corresponding to Doppler temperatures = 400 K, enabling resolution of the isotope peaks with high signal-to-noise ratios. Analysis of LiAlO2 samples with varying 6Li:7Li ratios demonstrates isotopic precisions of 0.6–1.7% for spectra acquired in 30 s. Isotope ratios determined from the spectral fits show accuracy within –0.3% to –1.7% of reference ICP-MS measurements without requiring calibration to external standards. By eliminating sample preparation and enabling spatially resolved isotopic mapping, this method offers a rapid analysis approach to lithium isotope determination in solid materials relevant to nuclear energy, safeguards, and geochemistry.

Phillips, Mark C.↗
DOE OSTI2020

A High Precision Measurement of the Proton Charge Radius at JLab

The elastic electron-proton (e-p) scattering and the spectroscopy of hydrogen atoms are the two traditional methods to determine the proton charge radius (r p ). In 2010, a new method using muonic hydrogen (µH) 1 spectroscopy reported a r p result that was nearly ten times more precise but significantly smaller than the values from the compilation of all previous r p measurements. This discrepancy is often referred to as the "proton charge radius puzzle". In order to investigate the puzzle, the PRad experiment (E12-11-106) was first proposed in 2011 and performed in 2016 in Hall B at the Thomas Jefferson National Accelerator Facility, with both 1.1 and 2.2 GeV electron beams. The experiment measured the e-p elastic scattering cross sections in an unprecedented low values of momentum transfer squared region (Q 2 = 2.1× 10 -4 -0.06 (GeV/c) 2 ), with a sub-percent precision. The PRad experiment utilized a calorimetric method that was magnetic-spectrometer-free. Its detector setup included a large acceptance and high resolution calorimeter (HyCal), and two large-area, high spatial-resolution Gas Electron Multiplier (GEM) detectors. To have a better control over the systematic uncertainties, the absolute e-p elastic scattering cross section was normalized to that of the well-known Møller scattering process, which was measured simultaneously during the experiment. For each beam energy, all data with different Q 2 were collected simultaneously with the same detector setup, therefore sharing the same integrated luminosity. The windowless H 2 gas-flow target utilized in the experiment largely removed a typical background source, the target cell windows. The proton charge radius was determined as r p = 0.831±0.007 stat. ±0.012 p fm, which is smaller than the average r p from previous e-p elastic scattering experiments, but in agreement with the µH spectroscopic results within the experimental uncertainties.

Source record↗
DOE OSTI2025

X-Ray Imaging and Spectroscopy Mission

The X-Ray Imaging and Spectroscopy Mission (XRISM) is a joint mission between the Japan Aerospace Exploration Agency (JAXA) and the National Aeronautics and Space Administration (NASA) in collaboration with the European Space Agency (ESA). In addition to the three space agencies, universities and research institutes from Japan, North America, and Europe have joined to contribute to developing satellite and onboard instruments, data-processing software, and the scientific observation program. XRISM is the successor to the ASTRO-H (Hitomi) mission, which ended prematurely in 2016. Its primary science goal is to examine astrophysical problems with precise, high-resolution X-ray spectroscopy. XRISM promises to discover new horizons in X-ray astronomy. It carries a 6 × 6 pixelized X-ray microcalorimeter on the focal plane of an X-ray mirror assembly (Resolve) and a co-aligned X-ray CCD camera (Xtend) that covers the same energy band over a large field of view. XRISM utilizes the Hitomi heritage, but all designs were reviewed. The attitude and orbit control system was improved in hardware and software. The spacecraft was launched from the JAXA Tanegashima Space Center on 2023 September 6 (UTC). During the in-orbit commissioning phase, the onboard components were activated. Although the gate valve protecting the Resolve sensor with a thin beryllium X-ray entrance window was not yet opened, scientific observation started in 2024 February with the planned performance verification observation program. The nominal observation program commenced with the following guest observation program beginning in 2024 September.

Astronomy and AstroPhysics↗
DOE OSTI2024

Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Precise determination of atomic structural information in functional materials holds transformative potential and broad implications for emerging technologies. Spectroscopic techniques, such as X-ray absorption near-edge structure (XANES), have been widely used for material characterization; however, extracting chemical information from experimental probes remains a significant challenge, particularly for disordered materials. We present an integrated approach that combines atomic simulations, data-driven techniques, and experimental measurements to investigate chemical speciation of amorphous carbon nitride systems as a case study. Here, we discuss the development of machine learning potentials that can efficiently explore the vast configuration space of amorphous carbon nitrides. By employing statistical methods, this structural database enables the elucidation of the most representative local structures and how they evolve with chemical compositions and density. Density functional theory simulations are used to establish a correlation between the local structure and spectroscopic signatures, which then serve as the basis for interpreting and extracting chemical content from experimental data. Although our framework is specifically demonstrated for XANES and carbon nitrides, the approach described herein is readily adaptable as applied to other experimental characterization probes and materials classes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Charge radii of the nucleon from its flavor dependent Dirac form factors

In this report we have determined the proton and the neutron charge radii from a global analysis of the proton and the neutron elastic form factors, after first performing a flavor decomposition of these form factors under charge symmetry in the light cone frame formulation. We then extracted the transverse mean-square radii of the flavor dependent quark distributions. In turn, these are related in a model-independent way to the proton and neutron charge radii but allow us to take into account motion effects of the recoiling nucleon for data at finite but high momentum transfer. In the proton case we find $\langle r_p \rangle$ = 0.852±0.002 (stat.) ± 0.009 (syst.) (fm), consistent with the proton charge radius obtained from muonic hydrogen spectroscopy. The current method improves on the precision of the $\langle r_p \rangle$; extraction based on the form factor measurements. Furthermore, we find no discrepancy in the $\langle r_p \rangle$ determination among the different electron scattering measurements, all of which, utilizing the current method of extraction, result in a value that is consistent with the smallest $\langle r_p \rangle$ extraction from the electron scattering measurements. Concerning the neutron case, past results relied solely on the neutron-electron scattering length measurements, which suffer from an underestimation of underlying systematic uncertainties inherent to the extraction technique. Utilizing the present method we have performed the first extraction of the neutron charge radius based on nucleon form factor data, and we find $\langle r^2_n \rangle$ = -0.122±0.004 (stat.) ± 0.010 (syst.) (fm 2 ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A Method for Rapid and Precise Triple Oxygen Isotope Measurements via High-Temperature Conversion to CO Followed by Nickel-Catalyzed CO to CO 2 Conversion and Laser Spectroscopy

Triple oxygen isotopic compositions ( 16 O, 17 O, 18 O) have conventionally been measured via isotope ratio mass spectrometry using O 2 as an analyte. Conversion of sample oxygen to O 2 typically utilizes fluorination chemistry or catalytic equilibration between CO 2 and O 2 . Recently, laser spectroscopy has become a viable alternative for triple oxygen isotope (Δ' 17 O) measurements due to its ease and rapid throughput. Laser spectrometers are currently available for Δ' 17 O analysis of either H 2 O or CO 2 as the analyte gas. So far, these instruments have been used to measure Δ' 17 O of water, carbonate (CO 2 liberated by acid digestion), and atmospheric CO 2 samples. Here, we present a new method for high-precision Δ' 17 O analysis of CO 2 via tunable infrared laser direct absorption spectroscopy that is compatible with a wider range of geochemically important materials. This approach involves converting sample oxygen to CO 2 in two steps. First, the sample oxygen is liberated and reduced to CO by high-temperature conversion at 1450 °C in the presence of excess elemental carbon. Then, CO is catalytically converted to CO 2 over hot nickel at 350 °C. The conversion process is rapid (10 to 30 min) and quantitative. Spectroscopic Δ' 17 O analysis of the resulting CO 2 takes approximately 45 min. By measuring several oxygen isotope standards, we demonstrate that the method is precise (1σ = 12 per meg for procedural replicates) and accurate (within 11 per meg of previously reported values). The method can be applied to most pyrolytic materials where quantitative oxygen conversion is attainable, such as sulfate, phosphate, nitrate, and oxide minerals, water, and organic molecules.

Ellis, Nicholas M. [University of California, Berk↗
DOE OSTI2022

Precise equilibrium structures of 1 H - and 2 H -1,2,3-triazoles (C 2 H 3 N 3 ) by millimeter-wave spectroscopy

The 1H- and 2H-1,2,3-triazoles are isomeric five-membered ring, aromatic heterocycles that may undergo chemical equilibration by virtue of intramolecular hydrogen migration (tautomerization). Using millimeter-wave spectroscopy in the 130–375 GHz frequency range, we measured the spectroscopic constants for thirteen 1H-1,2,3-triazole and sixteen 2H-1,2,3-triazole isotopologues. Herein, we provide highly accurate and highly precise semi-experimental equilibrium (r e SE ) structures for the two tautomers based on the spectroscopic constants of each set of isotopologues, together with vibration–rotation interaction and electron-mass distribution corrections calculated using coupled-cluster singles, doubles, and perturbative triples calculations [CCSD(T)/cc-pCVTZ]. The resultant structures are compared with a “best theoretical estimate” (BTE), which has recently been shown to be in exceptional agreement with the semi-experimental equilibrium structures of other aromatic molecules. Bond distances of the 1H tautomer are determined to <0.0008 Å and bond angles to <0.2°. For the 2H tautomer, bond angles are also determined to <0.2°, but bond distances are less precise (2σ ≤ 0.0015). Finally, agreement between BTE and r e SE values is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗