Hyperfine structures arising from the couplings of the nuclear spin angular momentum of (17)O (I = 5/2) with the end over end rotation of several metal-containing diatomic monoxides have been observed using a Fourier transform microwave spectrometer. The molecules have been produced by reacting (17)O(2) with laser ablated metal atoms. The oxygen-17 nuclear quadrupole coupling constants have been determined for the title molecules and are interpreted in terms of a simple Townes-Dailey model. Also, the oxygen-17 nuclear spin-rotation constants have been determined and used to calculate the oxygen-17 shieldings for each molecule.
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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 PDFJ 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 PDFJ 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 PDFPhys 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 PDFEur Phys J Spec Top
January 2024
Faculty of Physics, Ludwig-Maximilians-Universität München, Am Coulombwall 1, Garching, 85748 Germany.
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