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A General and Transferable Local Hybrid Functional for Electronic Structure Theory and Many-Fermion Approaches.
J Chem Theory Comput
December 2024
Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany.
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from organic to inorganic chemistry, or even from electrons to other Fermions, such as protons or muons.
View Article and Find Full Text PDFRoom-Temperature Optical Spin Polarization of an Electron Spin Qudit in a Vanadyl-Free Base Porphyrin Dimer.
J Am Chem Soc
December 2024
Department of Chemistry "U. Schiff", University of Florence & UdR INSTM Firenze, 50019 Sesto Fiorentino, Italy.
Photoexcited organic chromophores appended to molecular qubits can serve as a source of spin initialization or multilevel qudit generation for quantum information applications. So far, this approach has been primarily investigated in chromophore-stable radical systems. Here, we extend this concept to a linked oxovanadium(IV) porphyrin-free-base porphyrin dimer.
View Article and Find Full Text PDFRo-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm.
J Phys Chem A
December 2024
Institute of Physics, University of Kassel, Heinrich-Plett Str. 40, 34132 Kassel, Germany.
The high resolution ro-vibrational spectrum of the diatomic molecule vanadium oxide (VO) in the gas phase was measured around 1000 cm. In total, 1529 ro-vibrational transitions were assigned, in a spectral range of 984-1036 cm. For many transitions, the hyperfine structure resulting from the nuclear spin of V were resolved and the molecular parameters for the first ( = 1) and second ( = 2) excited vibrational state of VO were derived.
View Article and Find Full Text PDFIsomeric Population Transfer of the ^{229}Th Nucleus via Hyperfine Electronic Bridge.
Phys Rev Lett
November 2024
Center for Theoretical Physics & School of Physics and Optoelectronic Engineering, Hainan University, Haikou 570228, China.
The electronic bridge (EB) excitation of nuclei has been found as a versatile approach to efficiently excite the ^{229}Th isomers. Previous studies on EB excitation have typically disregarded the hyperfine structure as well as the decay of the excited atoms and ions by just treating the nucleus-electron coupling perturbatively. In the present work, we apply a quantum-optical approach to nonperturbatively investigate EB excitation of ^{229}Th^{3+} ions.
View Article and Find Full Text PDFThe thorium isomer Th: review of status and perspectives after more than 50 years of research.
Eur Phys J Spec Top
January 2024
Faculty of Physics, Ludwig-Maximilians-Universität München, Am Coulombwall 1, Garching, 85748 Germany.
Article Synopsis
- Today's precise timekeeping relies on optical atomic clocks, but nuclear clocks, using nuclear transitions, could offer enhanced accuracy for various scientific applications.
- The elusive "Thorium Isomer" (Th) is a potential candidate for a nuclear clock, which has been under investigation for decades but only recently confirmed through direct detection in 2016.
- Significant advances in characterizing Th's properties have been made, including determining its half-life and excitation energy, culminating in the first observation of its radiative decay, paving the way for further developments in precise timekeeping.
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