Restricted Hartree-Fock (RHF) and UHF wavefunctions for beryllium-like ions with nuclear charge 3 ≤ Z ≤ 5 are found using a near-complete Slater basis set. The triplet (RHF → UHF) instability and correlation energy are investigated as a function of Z and we find that the instability vanishes for Z > 4.5. We reproduce this surprising behavior using a minimal-basis model and, by comparing with the stretched H(2) molecule, conclude that "static" (also known as nondynamical, near-degeneracy, first-order, or strong) correlation comes in two flavors: one that can be captured by UHF and another that cannot. In the former (Type A), there is an "absolute near-degeneracy"; in the latter (Type B), there is a "relative near-degeneracy." This dichotomy clarifies discussions of static correlation effects.
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http://dx.doi.org/10.1063/1.3570574 | DOI Listing |
Phys Chem Chem Phys
January 2025
Ural Federal University, Ekaterinburg, Russia.
This work is devoted to the study of the static magnetization of immobilized multi-core particles (MCPs) and their ensembles. These objects model aggregates of superparamagnetic nanoparticles that are taken up by biological cells and subsequently used, for example, as magnetoactive agents for cell imaging. In this study, we derive an analytical formula that allows us to predict the static magnetization of MCPs consisting of immobilized granules, in which the magnetic moment rotates freely the Néel mechanism.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, Stuttgart, 70569, Germany.
In this study, we report a comprehensive calculation of the static dipole polarizabilities of group 12 elements using the finite-field approach combined with the relativistic coupled-cluster method, including single, double, and perturbative triple excitations. Relativistic effects are systematically investigated, including scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions. The final recommended polarizability values are 37.
View Article and Find Full Text PDFReumatologia
December 2024
Department of Rheumatology, Medical Faculty, Pamukkale University, Denizli, Turkey.
Introduction: The aim of this study was to examine the relationship between the functional status of the extremities and "core" stabilization in women with fibromyalgia (FM).
Material And Methods: Fifty-seven women with FM were included. The Widespread Pain Index (WPI), Visual Analogue Scale-Pain (VAS-Pain), Symptom Severity Scale (SSS), Fibromyalgia Impact Questionnaire (FIQ), McGill Static endurance tests (trunk flexors endurance, trunk extensors endurance, lateral bridge tests), Disabilities of the Arm, Shoulder and Hand Questionnaire (DASH), grip strength, Lower Extremity Functional Scale (LEFS), chair-stand test, pressure pain threshold and 6-minute walk test (6MWT) were used in evaluation.
Sensors (Basel)
January 2025
Division of Robotics, Swinburne University of Technology, Hawthorn, VIC 3122, Australia.
Wearable motion capture gloves enable the precise analysis of hand and finger movements for a variety of uses, including robotic surgery, rehabilitation, and most commonly, virtual augmentation. However, many motion capture gloves restrict natural hand movement with a closed-palm design, including fabric over the palm and fingers. In order to alleviate slippage, improve comfort, reduce sizing issues, and eliminate movement restrictions, this paper presents a new low-cost data glove with an innovative open-palm and finger-free design.
View Article and Find Full Text PDFJ Clin Med
January 2025
Department of Obstetrics and Gynaecology, Croydon University Hospital, Croydon CR7 7YE, UK.
The aim of this study is to validate a uniform method for measuring perineal descent which can be used for different imaging methods, to establish cut-off values for this measurement, and to assess diagnostic test accuracy (DTA) of imaging techniques using these cut-off values. Secondly, the study aims to correlate perineal descent to symptoms, signs and imaging findings in women with obstructed defaecation syndrome (ODS) to assess its clinical relevance. Cross-sectional study of 131 women with symptoms of ODS.
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