Paramagnetic energy levels of the ground state of Cr/+3/ in Al2O3
Paramagnetic energy levels of ground state of chromium 3 and aluminum oxides
Berwin, R. W.↗
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Results for “GROUND STATES”
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Oscillator strength of the resonance transitions of ground-state N and O
Oscillator strength of resonance transitions of ground state nitrogen and oxygen
Kaufman, F.↗
Interactions between Ground State Oxygen Atoms and Molecules: O - O and O (sub2) - O (sub2)
Potential energy curves for O - O interactions corresponding to the X (sup 3) Sigma - g, 1 delta g, 1 Sigma plus g, 3 delta u, A3 Sigma plus u, 1 Sigma - u, and B3 Sigma states of O (sub 2) have been calculated from spectroscopic data by the Rydberg‐Klein‐Rees method. Curves for the remaining twelve states of O (sub 2) dissociating to ground state atoms have been obtained from relations derived from approximate quantum‐mechanical calculations, and checked against the meager experimental information available. Two semi‐independent calculations have been made, and are in good agreement with each other. The quantum‐mechanical relations also lead to an approximate O (sub 2) - O (sub 2) interaction, which is consistent with interactions derived from vibrational relaxation times and from high‐temperature gas viscosity data.
Vanderslice, Joseph T.↗
On the origin of ground-state vacuum-field catalysis: Equilibrium consideration
Recent experiments suggest that vibrational strong coupling (VSC) may significantly modify ground-state chemical reactions and their rates even without external pumping. The intrinsic mechanism of this “vacuum-field catalysis” remains largely unclear. Generally, modifications of thermal reactions in the ground electronic states can be caused by equilibrium or non-equilibrium effects. The former are associated with modifications of the reactant equilibrium distribution as expressed by the transition state theory of chemical reaction rates, while the latter stem from the dynamics of reaching and leaving transition state configurations. In this work, we examine how VSC can affect chemical reactions rates in a cavity environment according to transition state theory. Our approach is to examine the effect of coupling to cavity mode(s) on the potential of mean force (PMF) associated with the reaction coordinate. Within the context of classical nuclei and classical photons and also assuming no charge overlap between molecules, we find that while the PMF can be affected by the cavity environment, this effect is negligible for the usual micron-length cavities used to examine VSC situations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Large-gap insulating dimer ground state in monolayer IrTe2
Abstract Monolayers of two-dimensional van der Waals materials exhibit novel electronic phases distinct from their bulk due to the symmetry breaking and reduced screening in the absence of the interlayer coupling. In this work, we combine angle-resolved photoemission spectroscopy and scanning tunneling microscopy/spectroscopy to demonstrate the emergence of a unique insulating 2 × 1 dimer ground state in monolayer 1 T -IrTe 2 that has a large band gap in contrast to the metallic bilayer-to-bulk forms of this material. First-principles calculations reveal that phonon and charge instabilities as well as local bond formation collectively enhance and stabilize a charge-ordered ground state. Our findings provide important insights into the subtle balance of interactions having similar energy scales that occurs in the absence of strong interlayer coupling, which offers new opportunities to engineer the properties of 2D monolayers.
36 MATERIALS SCIENCE↗
Nuclear activation analysis of zirconium-90 isomeric and ground-state reactions at the OMEGA Laser Facility
Nuclear activation is a well-established technique for inferring neutron yields in laser direct-drive deuterium–tritium (DT) and deuterium–deuterium (D 2 ) implosions at the OMEGA Laser Facility. Zirconium has long been considered an excellent candidate for measuring DT neutron fusion yields by observing decays of the 90 Zr(n,2n) 89 Zr ground-state reaction. As it has a higher energy threshold than present activation detectors utilizing copper, zirconium provides a means to infer primary neutron yields that are less susceptible to being skewed due to neutron scattering within the experimental environment. However, with a 78.41-h half-life, it is not operationally practical to utilize this reaction for OMEGA experiments, which have a 1-h shot cycle. Zirconium’s 90 Zr(n,2n) 89 mZr reaction presents itself as a viable candidate to infer neutron yields within a shot cycle, given its half-life of 4.16 min. Here, we present an overview of the approach and methodology, utilizing first principles techniques, to infer the primary neutron yields from OMEGA DT fusion experiments by using both the isomeric and the ground-state reaction. Yields inferred from both reactions are compared, which are in good agreement between the two.
Activation analysis↗
Four ppm measurement of the antihydrogen ground-state hyperfine splitting
The hydrogen atom is a touchstone for the foundations, evolution and frontiers of quantum theory. Key spectral lines of this atom have been determined to remarkable precision. Our research focuses on the study of antihydrogen, the antimatter counterpart of hydrogen. We test fundamental symmetries of nature (such as simultaneous charge conjugation, parity inversion, and time reversal or CPT symmetry) through precision comparisons of these atomic systems. Recent 1S–2S spectroscopic measurements on trapped antihydrogen have achieved relative precisions of parts per trillion. However, the ground-state hyperfine splitting, which is sensitive to the internal structure of the antiproton, has only been measured to 400 parts per million (ppm). Here we report a 4 ppm measurement of the antihydrogen ground-state hyperfine splitting energy a 1S , advancing the state-of-the-art precision by two orders of magnitude. From microwave spectroscopy experiments with roughly 24,000 anti-atoms, we determine ${a}_{1{\rm{S}}}/h=\mathrm{1,420,404.8}\pm 1.1(\mathrm{stat.})\pm 5.6\,(\mathrm{sys.})\,\text{kHz}$ in a 1-T magnetic field, consistent with expectations for hydrogen. At this level, our measurement is sensitive to the internal structure of the antiproton, which contributes at about 40 ppm and is approaching the limit of existing theoretical analyses. The gains we report are the product of marked advances in magnetic trap field control, stabilization and characterization; anti-atom spin-state manipulation; and improved antihydrogen accumulation rate.
74 ATOMIC AND MOLECULAR PHYSICS↗
Circumventing data imbalance in magnetic ground state data for magnetic moment predictions
Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.
Computer Science↗
Valence 1𝑠−0𝑑 proton vacancy of the 32 Si ground state
The 32 Si( 3 He,d) 33 P reaction was studied in inverse kinematics at 6.3 MeV/u. States in 33 P corresponding to the proton 1s-0d single-particle orbitals were identified up to ≈ 4.5 MeV in excitation energy. The ( 3 He,d) spectroscopic factors were determined from distorted-wave Born approximation calculations. When combined with complementary neutron-adding data, the 1s-0d proton vacancies in the 32 Si ground state were extracted. In conjunction with a reanalysis of data from previous single-particle measurements, the trends in proton and neutron vacancy were explored across the 28,30,32,34 Si isotopes. Both proton and neutron vacancy data show gradual changes in their occupancies. The proton 1s 1/2 orbitals in 32 Si and 34 Si are both consistent with being empty. In conclusion, the ground-state nucleon distributions are described by shell-model calculations constrained to the 1s-0d model space.
Watwood, N. [Argonne National Laboratory (ANL), Ar↗
Noncollinear ground states of solids with a source-free exchange correlation functional
In this paper, we expand upon the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and coworkers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is implemented by the current authors within the VASP source code, using a fast Poisson solver that capitalizes on the parallel three-dimensional fast Fourier transforms (FFTs) implemented in VASP. Using this modified XC functional, we explore the improved convergence behavior that results from applying this constraint to the GGA-PBE+U+J functional. In the process, we compare the noncollinear magnetic ground state computed by each functional and their SF counterpart for a select number of magnetic materials in order to provide a metric for comparing with experimentally determined magnetic orderings. We observe significantly improved agreement with experimentally measured magnetic ground-state structures after applying the source-free constraint. Furthermore, we explore the importance of considering probability current densities in spin-polarized systems, even under no applied field. We analyze the XC torque as well, in order to provide theoretical and computational analyses of the net XC magnetic torque induced by the source-free constraint. Along these lines, we highlight the importance of properly considering the real-space integral of the source-free local magnetic XC field. Our analyses on probability currents, net torque, and constant terms draw additional links to the rich body of previous research on spin-current density functional theory (SCDFT), and pave the way for future extensions and corrections to the SF corrected XC functional.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Ground-state energy of the Anderson model by the cluster variation method.
Ground state energy of Anderson Hamiltonian calculated by cluster variation for cases of infinite d-d correlation energy
Bose, S. M.↗
Molecular constants and internuclear potential of ground-state molecular iodine
Vibrational energies, rotational constants and internuclear potential of ground state molecular iodine, using reanalyzed spectroscopic data
Leroy, R. J.↗
Metal Ion Control of Photoinduced Electron Spin Polarization in Electronic Ground States
The sign and intensity of photoinduced electron spin polarization (ESP) in the electronic ground doublet states ( 2 S o /D o ) of chromophore-radical complexes can be controlled by changing the nature of the metal ion. The complexes consist of an organic radical (nitronylnitroxide, NN) covalently attached to a donor acceptor chromophore via a meta-phenylene bridge, (bpy)M(CAT-m-Ph-NN) (1) (bpy = 4,4’-di-tert-butyl-2,2’-bipyridine, M = Pd II (1-Pd) or Pt II (1-Pt), CAT = 3-tert-butylcatecholate, m-Ph = meta-phenylene). In both complexes, photoexcitation with visible light pro-duces an initial exchange-coupled, 3-spin (bpy •- , CAT +• = semiquinone (SQ) and NN • ), charge-separated doublet 2 S 1 (S = chromophore excited spin singlet configuration) excited state that rapidly decays to the ground state via a 2 T 1 (T = chromophore excited spin triplet configuration) state. This process is not expected to be spin selective and only very weak emissive ESP is found for 1-Pd. In contrast, strong absorptive ESP is generated in 1-Pt. Furthermore, it is postulated that zero-field splitting induced transitions between the chromophoric 2 T 1 and 4 T 1 states (1-Pd and 1-Pt) and spin-orbit induced transitions between 2 T 1 and NN-based quartet states (1-Pt) ac-count for the differences in polarization.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Evidence for ground-state electron capture of K 40
Potassium-40 is a widespread, naturally occurring isotope whose radioactivity impacts estimated geological ages spanning billions of years, nuclear structure theory, and subatomic rare-event searches—including those for dark matter and neutrinoless double-beta decay. The decays of this long-lived isotope must be precisely known for its use as a geochronometer, and to account for its presence in low-background experiments. There are several known decay modes for potassium-40, but a predicted electron-capture decay directly to the ground state of argon-40 has never been observed. The existence of this decay mode impacts several fields, while theoretical predictions span an order of magnitude. Here we report on the first, successful observation of this rare decay mode, obtained by the KDK (potassium decay) Collaboration using a novel combination of a low-threshold x-ray detector surrounded by a tonne-scale, high-efficiency γ -ray tagger at Oak Ridge National Laboratory. A blinded analysis reveals a distinctly nonzero ratio of intensities of ground-state electron-captures ( I EC 0 ) over excited-state ones ( I EC * ) of I EC 0 / I EC * = 0.0095 ± stat 0.0022 ± sys 0.0010 (68% CL), with the null hypothesis rejected at 4 σ [Stukel et al. , Phys. Rev. Lett. 131 , 052503 (2023) ]. In terms of branching ratio, this unambiguous signal yields I EC 0 = 0.098 % ± stat 0.023 % ± sys 0.010 % , roughly half of the commonly used prediction. This first observation of a third-forbidden unique electron capture improves our understanding of low-energy backgrounds in dark-matter searches and has implications for nuclear-structure calculations. For example, a shell-model based theoretical estimate for the neutrinoless double-beta decay half-life of calcium-48 is increased by a factor of 7 - 2 + 3 . Our nonzero measurement shifts geochronological ages by up to a percent; implications are illustrated for Earth and solar system chronologies.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOUBLY-STRANGE BARYON SPECTROSCOPY WITH THE GLUEX EXPERIMENT: GROUND STATE ¿(1320) PHOTOPRODUCTION CROSS SECTION AND PROPERTIES
In the light-quark sector, traditional quark models and, more recently, lattice QCD calculations have predicted many more baryon states than have been experimentally observed. The hyperons, baryons with strange-quark content, in particular abundantly lack these observed states, and past observations are statistically limited. For multi-strange hyperons the matter is much worse and the production mechanisms of these states in photoproduction are very poorly understood. By capitalizing on the narrow peaks, as compared to the broad and overlapping N* and ¿* states, characteristic of the lowest lying ¿ resonances, the systematic aspects of the spectrum can be analyzed. In addition, we can measure experimental observables such as the production cross section to study the production mechanisms of the ¿ resonances. By accumulating various experimental observables, this goal could be accomplished through Partial Wave Analysis (PWA). The main body of work presented in this dissertation is the physics analysis and systematic study of the production cross section for the doubly strange octet ground state baryon (¿(1320)) in the exclusive t-channel photoproduction reaction ¿p ¿ K+Y* ¿ K+(K+¿-)Y* where ¿- ¿ ¿p- and ¿ ¿ pp-. The spin quantum number of ¿(1320) is also extracted and discussed. A preliminary result to extract the mass of ¿(1320) is also explored as a result of the statistical limitations of current measurements. Furthermore, the spectrum of the excited ¿* baryons are explored and discussed in the ¿*- ¿ K-¿ decay channel. The studies on the ground state and excited ¿ baryon are performed using the GlueX Phase-I (GlueX-I) data set. We have extracted differential cross sections from seven beam photon energy bins for E¿ ¿ [6.4,11.4] GeV1 and for -t < 2.4 GeV2 in the production of K+Y*. 1Natural units (c = 1) are used for the entire body of work.
Hernandez, Jesse [Florida State Univ., Tallahassee↗
Reactions of ground-state and metastable O/2+/ ions with He, O2, N2, and CO2 at thermal energies
Evidence is presented that some previous studies of reactions of O(2+) ions with various atoms and molecules referred to ion samples composed in part of ions in metastable (1D and/or 1S) states. This finding resolves the 3 orders of magnitude discrepancy between previous experimental and calculated rate coefficients for the O(2+)(3P) + He charge transfer process. Using a drift tube to distinguish, via arrival time differences, groundstate O(+)(3P) and metastable ions, a rate coefficient of (3.5 plus or minus 1.5) x 10 to the -11th cu cm/sec is obtained for the reaction, in good agreement with that obtained from ab initio theoretical calculations. Previous conclusions concerning reactions of O(2+) with O2 and N2, however, remain valid since the difference in reactivity of ground-state and metastable O(2+) ions appears to be negligible in this case. The rate coefficient for the reaction O(2+) + CO2 has been determined to be (2 plus or minus 0.5) x 10 to the -9th cu cm/sec for ions either in the ground-state or in metastable states.
Johnsen, R.↗
Electronic excitation of ground state atoms by collision with heavy gas particles
Most of the important chemical reactions which occur in the very high temperature air produced around space vehicles as they enter the atmosphere were investigated both experimentally and theoretically, to some extent at least. One remaining reaction about which little is known, and which could be quite important at the extremely high temperatures that will be produced by the class of space vehicles now contemplated - such as the AOTV - is the excitation of bound electron states due to collisions between heavy gas particles. Rates of electronic excitation due to free electron collisions are known to be very rapid, but because these collisions quickly equilibrate the free and bound electron energy, the approach to full equilibrium with the heavy particle kinetic energy will depend primarily on the much slower process of bound electron excitation in heavy particle collisions and the subsequent rapid transfer to free electron energy. This may be the dominant mechanism leading to full equilibrium in the gas once the dissociation process has depleted the molecular states so the transfer between molecular vibrational energy and free electron energy is no longer available as a channel for equilibration of free electron and heavy particle kinetic energies. Two mechanisms seem probable in electronic excitation by heavy particle impact. One of these is the collision excitation and deexcitation of higher electronic states which are Rydberg like. A report, entitled 'Semi-Classical Theory of Electronic Excitation Rates', was submitted previously. This presented analytic expressions for the transition probabilities, assuming that the interaction potential is an exponential repulsion with a perturbation ripple due to the dipole-induced dipole effect in the case of neutral-neutral collisions, and to the ion-dipole interaction in the case of ion-neutral collisions. However the above may be, there is little doubt that excitation of ground state species by collision occurs at the point where the initial and final potentials cross, or at least come very close. Therefore, this mechanism would be applicable to the case where a gas is initially at very low temperature suddenly subjected to high energy heavy particle bombardment. This situation would model the measurement of excitation cross section by molecular beam techniques, for example. The purpose is to report values of cross sections and rate coefficients for collision excitation of ground state atoms estimated with the Landau-Zener transition theory and to compare results with measurement of excitation cross sections for a beam of Hydrogen atoms impacting Argon atom targets. Some very dubious approximations are used, and the comparison with measurement is found less than ideal, but results are at least consistent within order of magnitude. The same model is then applied to the case of N-N atom collisions, even though the approximations then become even more doubtful. Still the rate coefficients obtained are at least plausible in both magnitude and functional form, and as far as I am aware these are the only estimates available for such rate coefficients.
Hansen, C. Frederick↗
β -delayed neutron spectroscopy of Co 70 , 72 ground-state and isomeric-state decays
Here, the β-decaying states of 70,72 Co were studied at the National Superconducting Cyclotron Laboratory using the VANDLE neutron time-of-flight array. The (6 - ,7 - )β-decaying state in 70 Co is near-spherical with a lifetime of 113 ± 7 ms, and the low-spin (1 + ,2 + )β-decaying state is postulated to be the prolate deformed ground state with a lifetime of 508 ± 7 ms. Both decay predominantly to the bound states of 70 Ni. For the first time neutron-emissions from neutron unbound states from both the (6 - ,7 - ) and (1 + ,2 + )β decays were measured. Even with the low statistics data, we were able to disentangle the neutron emission from both decays, which enabled a determination of β-decay strength above the neutron separation energy of 70 Ni. Neutron emission probabilities were measured to be 7.1 ± 1.5% and 9.4 ± 1.7%, respectively, for the (6 - ,7 - ) and (1 + ,2 + ) decays. The decay pattern of the 70 Co is driven by neutron f 5/2 to proton f 7/2 Gamow-Teller transformation. The observed population of neutron unbound states is attributed to the conversion of p 1/2 and p 3/2 neutrons to p 3/2 and p 1/2 protons excited across the Z = 28 closed shell.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗