The Gamow-Teller resonances (GTR) and isobaric analog states (IAS) of a sequence of even-even Sn target nuclei are calculated by using the framework of the relativistic Hartree-Bogoliubov model plus proton-neutron quasiparticle random-phase approximation. The calculation reproduces the experimental data on ground-state properties, as well as the excitation energies of the isovector excitations. It is shown that the isotopic dependence of the energy spacings between the GTR and IAS provides direct information on the evolution of neutron-skin thickness along the Sn isotopic chain. A new method is suggested for determining the difference between the radii of the neutron and proton density distributions along an isotopic chain, based on measurement of the excitation energies of the GTR relative to the IAS.
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http://dx.doi.org/10.1103/PhysRevLett.91.262502 | DOI Listing |
RSC Adv
January 2025
Programa de Pós-Graduação em Ciência e Engenharia de Materiais, Universidade Federal Rural do Semi-Árido (UFERSA) CEP 59625-900 Mossoró RN Brazil
Chalcones demonstrate significant absorption in the near ultraviolet-visible spectrum, making them valuable for applications such as solar cells, light-emitting diodes, and nonlinear optics. This study investigates four dibenzalacetone derivatives (DBAd), DBA, DBC, DEP, and DMA, examining the impact of electron-donating and electron-withdrawing groups and conjugation elongation on their electronic structure in solvents of varying polarities. Using the Polarizable Continuum Model (PCM) and time-dependent density functional theory (TD-DFT), we characterized the excited states of these compounds.
View Article and Find Full Text PDFACS Cent Sci
January 2025
Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Inelastic photoelectron scattering (IPES) by gas molecules, a critical phenomenon observed in ambient pressure X-ray photoelectron spectroscopy (APXPS), complicates spectral interpretation due to kinetic energy loss in the primary spectrum and the appearance of additional features at higher binding energies. In this study, we systematically investigate IPES in various gas environments using APXPS, providing detailed insights into interactions between photoelectrons emitted from solid surfaces and surrounding gas molecules. Core-level XPS spectra of Au, Ag, Zn, and Cu metals were recorded over a wide kinetic energy range in the presence of CO, N, Ar, and H gases, demonstrating the universal nature of IPES across different systems.
View Article and Find Full Text PDFNanoscale Adv
January 2025
Department of Materials Science, University of Milano-Bicocca Via Cozzi 55 Milano I-20125 Italy
Hybrid nanoscintillators, which feature a heavy inorganic nanoparticle conjugated with an organic emitter, represent a promising avenue for advancements in diverse fields, including high-energy physics, homeland security, and biomedicine. Many research studies have shown the suitability of hybrid nanoscintillators for radiation oncology, showing potential to improve therapeutic results compared to traditional protocols. In this work, we studied SiO/ZnO nanoparticles functionalized with porphyrin as a photosensitizer, capable of producing cancer cytotoxic reactive oxygen species for possible use in radio-oncological therapeutics.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
January 2025
School of Chemistry and Material Science, Shanxi Normal University, Taiyuan 030000, Shanxi, PR China. Electronic address:
In this study, carbon dots doped with silver and nitrogen (Ag,N-CDs) were synthesized and their application in chemiluminescence (CL) was investigated using the potassium ferricyanide/hydrogen peroxide (KFe(CN)/HO) reaction. Theoretical calculations reveal that Ag doping facilitates a lower excitation energy. The experimental conditions influencing the CL reaction were examined and optimized.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
The energy gaps, spin-orbit coupling (SOC), and admixture coefficients over a series of the configurations are evaluated by the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, SA-CASSCF/ANO-RCC-VDZP, and MS-CASPT2/ANO-RCC-VDZP to reveal the extent of the inaccuracy of the SA-CASSCF. By comparing the mean absolute errors for the energy gaps and the admixture coefficient magnitudes (ACMs) measured between the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, or SA-CASSCF/ANO-RCC-VDZP and the MS-CASPT2/ANO-RCC-VDZP, the SA-CASSCF/6-31G is selected as the electronic structure method in the nonadiabatic molecular dynamics simulation. The major components of the ACMs of the SA-CASSCF/6-31G and MS-CASPT2/ANO-RCC-VDZP are identified and compared; we find that the ACMs are underestimated by the SA-CASSCF/6-31G, which is verified by the reasonable triplet quantum yield simulated by the trajectory surface hopping and the calibrated SA-CASSCF/6-31G.
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