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At least 163 records · Page 9

Three-loop calculations in non-abelian gauge theories

A detailed description of the method for analytical evaluation of the three-loop contributions to renormalization group functions is presented. This method is employed to calculate the charge renormalization function and anomalous dimensions for non-Abelian gauge theories with fermions in the three-loop approximation. A three-loop expression for the effective charge of QCD is given. Charge renormalization effects in the SU (4)-supersymmetric gauge model is shown to vanish at this level. A complete list of required formulas is given in Appendix. The above-mentioned results of three-loop calculations were published by the present authors (with A.Yu. Zharkov and L.V. Avdeev) in 1980 in Physics Letters B. The present text, which treats the subject in more details and contains a lot of calculational techniques, was also published in 1980 as the JINR Communication E2-80-483.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Spin-orbit coupling controlled ground states in the double perovskite iridates $\textit{A}_2\textit{B}$IrO$_6$ ($\textit{A}$ = Ba, Sr; $\textit{B}$ = Lu, Sc)

Iridates with the 5$d^4$ electronic configuration have attracted recent interest due to reports of magnetically ordered ground states despite longstanding expectations that their strong spin-orbit coupling would generate a $\textit{J}$ = 0 electronic ground state for each Ir 5+ ion. The major focus of prior research has been on the double perovskite iridates Ba 2 YIrO 6 and Sr 2 YIrO 6 , where the nature of the ground states (i.e., ordered vs nonmagnetic) is still controversial. Here, in this work, we present neutron powder diffraction, high-energy-resolution fluorescence-detected x-ray absorption spectroscopy (HERFD-XAS), resonant inelastic x-ray scattering (RIXS), magnetic susceptibility, and muon spin relaxation data on the related double perovskite iridates Ba 2 LuIrO 6 , Sr 2 LuIrO 6 , Ba 2 ScIrO 6 , and Sr 2 ScIrO 6 that enable us to gain a general understanding of the electronic and magnetic properties for this family of materials. Our HERFD-XAS and RIXS measurements establish $\textit{J}$ = 0 electronic ground states for the Ir 5+ ions in all cases, with similar values for Hund's coupling $J_H$ and the spin-orbit coupling constant $λ_{\text{SOC}}$. Our bulk susceptibility and muon spin relaxation data find no evidence for long-range magnetic order or spin freezing, but they do exhibit weak magnetic signals that are consistent with extrinsic local moments. Our results indicate that the large $λ_{\text{SOC}}$ is the key driving force behind the electronic and magnetic ground states realized in the $5d^4$ double perovskite iridates, which agrees well with conventional wisdom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Role of the edge stochastic layer in density pump-out by resonant magnetic perturbations

The role of the edge stochastic layer on particle transport is addressed in DIII-D plasmas with applied resonant magnetic perturbations (RMPs) causing density pump-out (a term used to denote the density reduction at the top of the pedestal due to the applied RMPs). Using an analytical model that adds the stochastic parallel transport of electrons (Harvey et al 1981 Phys. Rev. Lett. 47 102) to the fluid equations, the ambipolar radial electric field and particle flux are calculated simultaneously. In this model the nonambipolar electron particle flux, driven by the stochastic magnetic field, is predominantly balanced by the nonambipolar perpendicular ion flux, driven by toroidal viscosity, across a narrow stochastic layer of order two percent of the plasma radius (0.98 < ψn < 1). The model reproduces the level of density pump-out and its dependence on RMP amplitude near the separatrix for three plasma discharges for which the pedestal foot is at medium to high collisionality $(2\leqslant {\nu }_{\text{sep}}^{\ast }\leqslant 30)$. In this work, the experimentally observed and numerically tested inverse density dependence of density pump-out (Hu et al 2020 Nucl. Fusion 60 076001) is accurately captured by the model: an increase in collisionality with density in the pedestal foot results in a decrease in stochastic diffusivity, and hence a decrease in the level of pump-out.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Text-mined dataset of gold nanoparticle synthesis procedures, morphologies, and size entities

Abstract Gold nanoparticles are highly desired for a range of technological applications due to their tunable properties, which are dictated by the size and shape of the constituent particles. Many heuristic methods for controlling the morphological characteristics of gold nanoparticles are well known. However, the underlying mechanisms controlling their size and shape remain poorly understood, partly due to the immense range of possible combinations of synthesis parameters. Data-driven methods can offer insight to help guide understanding of these underlying mechanisms, so long as sufficient synthesis data are available. To facilitate data mining in this direction, we have constructed and made publicly available a dataset of codified gold nanoparticle synthesis protocols and outcomes extracted directly from the nanoparticle materials science literature using natural language processing and text-mining techniques. This dataset contains 5,154 data records, each representing a single gold nanoparticle synthesis article, filtered from a database of 4,973,165 publications. Each record contains codified synthesis protocols and extracted morphological information from a total of 7,608 experimental and 12,519 characterization paragraphs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DYNAMICS AND TRANSIT VARIATIONS OF RESONANT EXOPLANETS

Transit timing variations (TTVs) are deviations of the measured midtransit times from the exact periodicity. One of the most interesting causes of TTVs is the gravitational interaction between planets. Here we consider a case of two planets in a mean motion resonance (orbital periods in a ratio of small integers). This case is important because the resonant interaction can amplify the TTV effect and allow planets to be detected more easily. We develop an analytic model of the resonant dynamics valid for small orbital eccentricities and use it to derive the principal TTV terms. We find that a resonant system should show TTV terms with two basic periods (and their harmonics). The resonant TTV period is proportional ( m / M {sub *}){sup −2/3}, where m and M {sub *} are the planetary and stellar masses. For m = 10{sup −4} M {sub *}, for example, the TTV period exceeds the orbital period by about two orders of magnitude. The amplitude of the resonant TTV terms scales linearly with the libration amplitude. The ratio of the TTV amplitudes of two resonant planets is inversely proportional to the ratio of their masses. These and other relationships discussed in the main text can be used to aid the interpretation of TTV observations.

79 ASTRONOMY AND ASTROPHYSICS↗

PRIMED for the Future: Purposing Raw Intake for Machine Learning-Enabled Detection

The COVID-19 pandemic demonstrated how a novel, elusive, and diffuse biological threat can engender uncertainty and misinformation, and it underscored the need for flexible analytical modalities agnostic to the identity of biological material. Yet even before the pandemic recognition of the limitations of the current, list-based approach, which focuses on known pathogens and biotoxins, and of the importance of agent-agnostic biodetection, was growing within the biosecurity community. In a 2018 report on “Biodefense in the Age of Synthetic Biology,” for example, the National Academy of Sciences stated that “an overreliance on the Select Agent List is a systematic weakness affecting many aspects of the United States’ current biodefense mitigation capability." More recently, a group of biodefense researchers proposed the identification and adoption of “bioagent-agnostic signatures (BASs)” as a way of detecting and characterizing not only existing agents but also novel ones, an approach they believe will “enable a more flexible and resilient biodefense posture." Indeed, the future of biodetection requires us to begin developing novel analytics that can identify anomalies and/or characteristics that indicate a potential threat, whether known or unknown, without looking for a specific signature that has been identified previously. To assess potential threats more rapidly, it is critical to develop agnostic artificial intelligence (AI)/machine learning (ML) systems that can be employed for real-time assessment of the nature and source of a perturbation. Such systems should be multiscale and multi-dimensional, integrating sensor data from a range of biological, chemical, and physical application spaces. Emerging deep learning (DL) models demonstrate exceptional promise for identification of discriminatory features within multi-dimensional datasets. DL models have the capacity to recognize and encode highly complex patterns in a wide range of input data modalities, including images, text, and biological/chemical/physical spectra. As such, they can execute a wide range of assessments and determinations that have traditionally required a human operator.

59 BASIC BIOLOGICAL SCIENCES↗

PRIMED for the Future: Purposing Raw Intake for Machine Learning-Enabled Detection (Final Report)

The COVID-19 pandemic demonstrated how a novel, elusive, and diffuse biological threat can engender uncertainty and misinformation, and it underscored the need for flexible analytical modalities agnostic to the identity of biological material. Yet even before the pandemic, recognition of the limitations of the current, list-based approach, which focuses on known pathogens and biotoxins, and of the importance of agent-agnostic biodetection was growing within the biosecurity community. In a 2018 report on “Biodefense in the Age of Synthetic Biology,” for example, the National Academy of Sciences stated that “an overreliance on the Select Agent List is a systematic weakness affecting many aspects of the United States’ current biodefense mitigation capability”. More recently, a group of biodefense researchers proposed the identification and adoption of “bioagent-agnostic signatures (BASs)” as a way of detecting and characterizing not only existing agents but also novel ones, an approach they believe will “enable a more flexible and resilient biodefense posture”. Indeed, the future of biodetection requires us to begin developing novel analytics that can identify anomalies and/or characteristics that indicate a potential threat, whether known or unknown, without looking for a specific signature that has been identified previously. To assess potential threats more rapidly, it is critical to develop agnostic artificial intelligence (AI)/machine learning (ML) systems that can be employed for real-time assessment of the nature and source of a perturbation. Such systems should be multi scale and multi-dimensional, integrating sensor data from a range of biological, chemical, and physical application spaces. Emerging deep learning (DL) models demonstrate exceptional promise for identification of discriminatory features within multi-dimensional datasets. DL models have the capacity to recognize and encode highly complex patterns in a wide range of input data modalities, including images, text, and biological/chemical/physical spectra. As such, they can execute a wide range of assessments and determinations that have traditionally required a human operator. The promise of advances in DL is apparent in the realm of human health and medicine. DL models have been validated for evaluating a variety of clinical threats to human health in a range of contexts, including infection and cancer, and they demonstrated improved performance in predicting stroke relative to human neurologists in some categories of data. Continuously evolving advances in AI/ML are expected to support more efficient evaluation of raw sequence, spectroscopy, and spectrometry data. For instance, recent advances and deployment of large language models (LLM) such as Generative Pre training Transformer (GPT) and Bidirectional Encoder Representations from Transformers (BERT) have already motivated application of these models for biological function prediction. As frameworks such as LLMs become larger and more complex in their representations, their capacity to serve as pre-trained models that can be fine-tuned for biological/biodetection purposes will similarly be amplified. While existing and emerging AI/ML have found broad applicability and use cases in the clinical sciences, development for environmental evaluation and biodetection has been limited. Functionalizing such capabilities for this purpose requires an understanding of the existing technical landscape and how the respective tools and algorithms are currently being employed. This landscape awareness then allows an assessment of the current practical capabilities of existing models and the anticipated requirements and development efforts that will be needed to adapt available algorithms for biodetection applications relevant to DHS. Leveraging expertise in biodetection, ML, and operational biodetection, the effort described in this report is comprised of a systematic landscape assessment (Subtask 2.1), comparative evaluation (Subtask 2.2), and formulation of a value proposition (Subtask 2.3) for the prospect of ML-enabled, agnostic biodetection from raw, or minimally-processed, datasets.

59 BASIC BIOLOGICAL SCIENCES↗

Energy scaling advantages of resistive memory crossbar based computation and its application to sparse coding

In this study, the exponential increase in data over the last decade presents a significant challenge to analytics efforts that seek to process and interpret such data for various applications. Neural-inspired computing approaches are being developed in order to leverage the computational properties of the analog, low-power data processing observed in biological systems. Analog resistive memory crossbars can perform a parallel read or a vector-matrix multiplication as well as a parallel write or a rank-1 update with high computational efficiency. For an N × N crossbar, these two kernels can be O(N) more energy efficient than a conventional digital memory-based architecture. If the read operation is noise limited, the energy to read a column can be independent of the crossbar size (O(1)). These two kernels form the basis of many neuromorphic algorithms such as image, text, and speech recognition. For instance, these kernels can be applied to a neural sparse coding algorithm to give an O(N) reduction in energy for the entire algorithm when run with finite precision. Sparse coding is a rich problem with a host of applications including computer vision, object tracking, and more generally unsupervised learning.

97 MATHEMATICS AND COMPUTING↗

Fully quantum calculations of O 2 –N 2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

A proper description of the collisional perturbation of the shapes of molecular resonances is important for remote spectroscopic studies of the terrestrial atmosphere. Of particular relevance are the collisions between the $\text{O}_2$ and $\text{N}_2$ molecules—the two most abundant atmospheric species. In this work, we report a new highly accurate $\text{O}_2(\text{X}^3Σ^–_g)–\text{N}_2(\text{X}^1Σ^+_g)$ potential energy surface and use it for performing the first quantum scattering calculations addressing line shapes for this system. We use it to model the shape of the 118 GHz fine structure line in $\text{O}_2$ perturbed by collisions with $\text{N}_2$ molecules, a benchmark system for testing our methodology in the case of an active molecule in a spin triplet state. The calculated collisional broadening of the line agrees well with the available experimental data over a wide temperature range relevant for the terrestrial atmosphere. This work constitutes a step toward populating the spectroscopic databases with ab initio line shape parameters for atmospherically relevant systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A thermoelectric materials database auto-generated from the scientific literature using ChemDataExtractor

An auto-generated thermoelectric-materials database is presented, containing 22,805 data records, automatically generated from the scientific literature, spanning 10,641 unique extracted chemical names. Each record contains a chemical entity and one of the seminal thermoelectric properties: thermoelectric figure of merit, ZT; thermal conductivity, κ; Seebeck coefficient, S; electrical conductivity, σ; power factor, PF; each linked to their corresponding recorded temperature, T. The database was auto-generated using the automatic sentence-parsing capabilities of the chemistry-aware, natural language processing toolkit, ChemDataExtractor 2.0, adapted for application in the thermoelectric-materials domain, following a rule-based sentence-simplification step. Data were mined from the text of 60,843 scientific papers that were sourced from three scientific publishers: Elsevier, the Royal Society of Chemistry, and Springer. To the best of our knowledge, this is the first automatically-generated database of thermoelectric materials and their properties from existing literature. The database was evaluated to have a precision of 82.25% and has been made publicly available to facilitate the application of data science in the thermoelectric-materials domain, for analysis, design, and prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tracking Restoration And Closure (TRAC): Status Update on Story Maps for Communicating Site Cleanup and Closure Status - 19033

The U.S. Department of Energy (DOE) Office of Environmental Management (EM) initiated the development of a customized, web-based mapping tool for communicating technical information on groundwater plumes at sites within the EM complex. Although the online tool was initially conceived to be a simple conversion of a paper report on contaminant plume sizes, remedial approaches, and regulatory status, it has advanced to providing specific information on cleanup status and site closure. The story maps provide robust geospatial visualization of plumes at DOE sites, as well as explanatory text, photographs, and video for an entire site, or for a management unit within the site. This collection of story maps is called TRAC (Tracking Restoration And Closure), and not only communicates information for each individual site, but also summarizes pertinent metrics on cleanup and remaining contaminants across all EM sites. TRAC is focused on communicating cleanup status, technical challenges, and needs for site closure, with a key challenge of transforming data into relevant, easily understood information. Although DOE managers are the target audience, the story maps can also be used to contribute to public understanding of groundwater cleanup progress at EM sites. Unlike the data access tools maintained at some EM sites (e.g., Hanford, Portsmouth, and Paducah), TRAC is neither a portal for data downloads, nor a tool for performing data analytics. Rather, the goal of TRAC is to provide relevant information on cleanup progress and closure that is consistent across all sites, allowing the user to view summary information across all sites, or examine information relevant to a particular site. This information sharing is needed to maintain open communications with interested parties and communicate efforts that ensure long-term protection of human health and the environment. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Quantitative Method Development and Validation of Naloxone and 6α‐naloxol from Male African Green Monkey Plasma.

Theopioid epidemic is a rapidly growing crisis around the world. Current models forpharmacokinetic assessment of countermeasures use African green monkeys (AGM). Arapid, sensitive and selective method was developed and validated usingLC‐MS/MS for the determination of naloxone and 6α‐naloxol in AGM plasma. Samplepreparation involved a simple solid phase extraction (SPE) using ahydrophilic‐lipophilic‐balanced reversed‐phase cartridge. Separation of naloxoneand 6α‐naloxol was achieved on a Halo C18, 2.1 × 50 mm, 2.7μ analytical columnusing an Agilent 1290 Infinity HPLC. A solvent system of methanol‐water‐formicacid was used for the elution of analytes. The analytes were detected and monitoredby a SCIEX QTRAP 6500 + triple quadrupole tandem mass spectrometer operatedin electrospray ionization (ESI) positive mode and multiple reaction monitoring(MRM). Molecular ion transitions for naloxone, 6α‐naloxol and naloxone‐D5 were 328.0/212.0,330.0/185.0, and 333.1/212.0 m/z, respectively. The method was validated usingcalibration and recovery assays with spiked samples. Linear calibration curveswere generated over the range of 1.5–100 ng/ml with values for the coefficientof determination (R 2 ) of >0.9950. The values for both inter‐dayand intra‐day precision and accuracy were well within the generally acceptedcriteria for analytical methods (≤15%). This method was subsequentlyused to measure plasma concentrations of naloxone and 6α‐naloxol in male AGMs administerednaloxone subcutaneously and intravenously. The developed method demonstratedexcellent recovery, repeatability, accuracy and sensitivity. Support or Funding Information DISCLAIMERS. The views expressed in this abstractare those of the authors (s) and do not reflect the official policy of theDepartment of Army, Department of Defense, or U. S. Government. This researchwas supported by the Defense Threat Reduction Agency – Joint Science andTechnology office, Medical S&T Division. Thisproject was supported in part by an appointment to the Research ParticipationProgram for the U.S. Army Medical Research and Materiel Command administratedby the Oak Ridge Institute for Science and Education through an agreementbetween the U.S. Army Medical Research and Materiel Command. This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Bandaru, Veera Venkata Ratnam↗

Boiling Transitions During Droplet Contact on Superheated Nano/Micro-Structured Surfaces

Manipulating surface topography is one of the most promising strategies for increasing the efficiency of numerous industrial processes involving droplet contact with superheated surfaces. In such scenarios, the droplets may immediately boil upon contact, splash and boil, or could levitate on their own vapor in the Leidenfrost state. In this work we report the outcomes of water droplets coming in gentle contact with designed nano/micro-textured surfaces at a wide range of temperatures as observed using high-speed optical and X-ray imaging. Further, we report a paradoxical increase in the Leidenfrost temperature ($T_{\text{LFP}}$) as the texture spacing is reduced below a critical value (~10 μm) that represents a minima in $T_{\text{LFP}}$. Although droplets on such textured solids appear to boil upon contact, our studies suggest that their behavior is dominated by hydrodynamic instabilities implying that the increase in $T_{\text{LFP}}$ may not necessarily lead to enhanced heat transfer. On such surfaces, the droplets display a new regime characterized by splashing accompanied by a vapor jet penetrating through the droplets before they transition to the Leidenfrost state. We provide a comprehensive map of boiling behavior of droplets over a wide range of texture spacings that may have significant implications towards applications such as electronics cooling, spray cooling, nuclear reactor safety and containment of fire calamities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Classification of River Catchments in the Contiguous United States: Code, Dataset, Similarity Patterns, and Resulting Classes

This dataset serves as supplementary information for the paper by Ciulla F. and Varadharajan C. A Network Approach for Multiscale Catchment Classification using Traits (see reference 1). It contains environmental and physical catchment traits, such as temperatures, precipitation, land use and human interference, from 9067 sites across the contiguous United States (CONUS). The purpose of this dataset is to provide information for a better trait-based categorization of river catchments in the CONUS using networks as an analytical tool. The traits variables match the ones present in the GAGES-II dataset and the preprocessing steps are described in the Methods section (processed_dataset.csv). Additionally we include the topologies (nodes, edges and clusters, also referred as classes) of the catchment network and traits network generated by said dataset (csv and json files). A series of tables support the information carried by the network providing more detailed descriptions of cluster components (SI1.pdf). A summary of all the plots of clusters of catchments with at least 50 nodes is provided (SI2.pdf). The characteristic traits for each cluster of catchments is presented as z-score (traits_categories_zscores_per_catchment_class.csv). The link to the hydrological behavior of clusters of catchments is displayed by boxplots, each describing a particular river discharge index (SI3.pdf). Both csv and json files can be read by common text editors but the data contained into them can be better handled using programming languages like python and database oriented libraries like pandas. Pdf files can be read by any pdf reader software.[02-23-2024] Update: The code and datasets necessary to reproduce the results of the study are available as a zipped repository (code_datasets_catchments_similarity.zip).

54 ENVIRONMENTAL SCIENCES↗

Scrambling versus relaxation in Fermi and non-Fermi liquids

In this work, we compute the Lyapunov exponent characterizing quantum scrambling in a family of generalized Sachdev- Ye-Kitaev models, which can be tuned between different low temperature states from Fermi liquids, through non-Fermi liquids, to fast scramblers. The analytic calculation, controlled by a small coupling constant and large $\textit{N}$, allows us to clarify the relations between the quasiparticle relaxation rate $\textit{1/τ}$ and the Lyapunov exponent $λ_L$ characterizing scrambling. In the Fermi liquid states we find that the quasiparticle relaxation rate dictates the Lyapunov exponent. In non-Fermi liquids, where $1/τ \gg T$, we find that $λ_L$ is always $\textit{T}$ linear with a prefactor that is independent of the coupling constant in the limit of weak coupling. Instead it is determined by a scaling exponent that characterizes the relaxation rate. $λ_L$ approaches the general upper bound 2$\textit{πT}$ at the transition to a fast scrambling state. Finally, in a marginal Fermi liquid state the exponent is linear in temperature with a prefactor that vanishes as a nonanalytic function ~$g\text{ln}(1/g)$ of the coupling constant $\textit{g}$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Maximum Concentration Values Review for Use in NUCON Vapor Abatement Unit Testing

Exponent has recommended that “high inlet spike” concentrations be verified for accuracy regarding their representation of the maximum measured headspace concentrations for tanks at Hanford. Exponent further recommended that “high inlet spike” concentrations of chemicals of potential concern (COPCs) be inclusive of surrogate COPCs. In the initial analysis (Rev. A Test Plan), only analytical results from the Site-Wide Industrial Hygiene Database (SWIHD) were used. The reason for this initial decision was a concern about Washington River Protection Solutions (WRPS) taking responsibility for results that were not produced during their contract tenure. As a result of Exponent’s comments, WRPS verified the “high inlet spike” values for accuracy against the data for single-shell tanks in all the historical databases, not only SWIHD. Measurements made prior to interim waste stabilization or waste retrieval were not considered in the verification of maximum measured concentrations as they are not representative of current tank farm conditions. Data for surrogate COPCs were also considered in determining the “high inlet spike” concentrations. Table S.1 shows the newly evaluated concentrations (COPC and surrogate). The original and revised test conditions are also shown with changes indicated by red text.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Photoelectron spectroscopy of cryogenically cooled NiO 2 – via slow photoelectron velocity-map imaging

In this work, high-resolution anion photoelectron spectra of cryogenically cooled NiO 2 – anions, obtained using slow photoelectron velocity-map imaging (cryo-SEVI), are presented in tandem with coupled cluster electronic structure calculations including relativistic effects. The experimental spectra encompass the $\tilde{\text{X}}^1Σ_{\text{g}}^+ ← \tilde{\text{X}}^2Π_{\text{g}}, ã^3Π{\text{g}} ← \tilde{\text{X}}^2Π_{\text{g}}$, and $\tilde{\text{A}}^1Π_{\text{g}} ← \tilde{\text{X}}^2Π_{\text{g}}$ photodetachment transitions of linear ONiO 0/– , revealing previously unobserved vibrational structure in all three electronic bands. The high-resolution afforded by cryo-SEVI allows for the extraction of vibrational frequencies for each state, consistent with those previously measured in the ground state and in good agreement with scalar-relativistic coupled-cluster calculations. Previously unobserved vibrational structure is observed in the $ã^3Π_{\text{g}}$ and $Ã^1Π_{\text{g}}$ states and is tentatively assigned. Further, a refined electron affinity of 3.0464(7) eV for NiO 2 is obtained as well as precise term energies for the ã and à states of NiO 2 of 0.3982(7) and 0.7422(10) eV, respectively. Numerous Franck–Condon forbidden transitions involving the doubly degenerate $ν_2$ bending mode are observed and ascribed to Herzberg-Teller coupling to an excited electronic state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Frequent Fulcrum Functions: The Basics of SCALE’s Graphical User Interface [Slides]

This tutorial introduces the Fulcrum graphical user interface and the basic functions that enhance the common activities of creating, editing, navigating, executing, and visualizing SCALE input files. This tutorial will help you become familiar with the Fulcrum input file text editor and the integrated input development environment features of autocompletion, automatic checking, cursor context, and input navigation. In addition, the Fulcrum and SCALE runtime environment will be reviewed to improve the understanding of job execution workflow. This tutorial does not cover data and geometry plotting. Please see the Advanced User Interface Capabilities tutorial for details regarding plotting data and geometry. No prior experience with SCALE is required. You can follow along using SCALE 6.2 or 6.3-beta.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗