Detailed analysis of interactions between all 0g (+), 1u, and 0u (-) weakly bound states of iodine molecule correlating with the I((2)P1/2) + I((2)P1/2) (bb) dissociation limit has been performed. For this purpose, the 0u (-) (bb) state has been described using analysis of rotationally resolved excitation spectra of luminescence from the g0g (-) state populated in a three-step three-color perturbation facilitated excitation scheme via the 0u (-) state. Energies of 41 rovibrational levels, molecular constants, and potential energy curve have been determined. Energy gaps between closest rovibrational levels of the 0u (-) and 0g (+), 1u (bb) states are found to be large, ∼6 cm(-1). However, interaction of all three 0g (+), 1u, and 0u (-) (bb) states has been observed. It has been found that the 0u (-) and 1u electronic states are mixed by heterogeneous interactions, while their mixing with the 0g (+) one is due to hyperfine interactions predominantly. Admixture coefficients and electronic matrix elements of the coupling between the 0g (+) ∼1u, 0g (+)∼0u (-), and 0u (-) ∼1u states have been estimated.
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Interactions (Cham)
March 2024
Institute of Physics, The University of Tokyo, Komaba, Meguro-ku, 153-8902 Tokyo Japan.
We have developed a microwave spectrometer for a measurement of the Lamb shift of antihydrogen atoms towards the determination of the antiproton charge radius. The spectrometer consists of two consecutive apparatuses, of which the first apparatus, (HFS), filters out hyperfine states and pre-selects the state, and the second apparatus, (MWS), sweeps the frequency around the target transition to obtain the spectrum. We optimized the geometry of the apparatuses by evaluating the S-parameter that represents the ratio of the reflected microwave signal over the input, utilizing microwave simulations based on the finite element method.
View Article and Find Full Text PDFDalton Trans
January 2025
Max Planck Institute for Chemical Energy Conversion, Stiftstraße 34-36, D-45470 Mülheim an der Ruhr, Germany.
Aquo and hydroxo ligands play an essential role in the chemistry of many copper enzymes and small molecule catalysts. The formation of a series of copper complexes with HO and OH ligands in various positions, including [Cu(bpy)(OAc)(HO)] (Cu-I), [Cu(bpy)(OH)(HO)] (Cu-III), [Cu(OH)(HO)] (Cu-IV), [Cu(bpy)(HO)(HO)] (Cu-V) and [Cu(bpy)(HO)] (Cu-VI), were investigated through Electron Paramagnetic Resonance (EPR) and UV-Vis spectroscopy in aqueous copper bipyridine solutions in the dependence of the pH and the copper-to-bipyridine ratio (bpy = 2,2'-bipyridine). H- and O-enrichment of the copper complexes allowed us to determine the H and O nuclear hyperfine interactions of their HO ligands Q-band Electron Nuclear Double Resonance (ENDOR) spectroscopy.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Donostia International Physics Center DIPC, Paseo Manuel Lardizabal 4, 20018 Donostia-San Sebastián, Spain.
Boron-doped graphene nanoribbons are promising platforms for developing organic materials with magnetic properties. Boron dopants can be used to create localized magnetic states in nanoribbons with tunable interactions. Controlling the coherence times of these magnetic states is the very first step in designing materials for quantum computation or information storage.
View Article and Find Full Text PDFNature
November 2024
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USA.
Quantum computation and simulation rely on long-lived qubits with controllable interactions. Trapped polar molecules have been proposed as a promising quantum computing platform, offering scalability and single-particle addressability while still leveraging inherent complexity and strong couplings of molecules. Recent progress in the single quantum state preparation and coherence of the hyperfine-rotational states of individually trapped molecules allows them to serve as promising qubits, with intermolecular dipolar interactions creating entanglement.
View Article and Find Full Text PDFJ Phys Chem A
November 2024
Department of Chemistry and Biochemistry, University of Arizona, 1305 East Fourth Street, Tucson, Arizona 85719, United States.
The millimeter/submillimeter spectrum of magnesium chloride (MgCl) has been observed in two new electronic excited states, (3)Σ and (4)Σ, using direct absorption methods. The molecule was synthesized in a mixture of Cl, argon, and magnesium vapor. For the (3)Σ state, multiple rotational transitions were measured in the = 0 level for all six isotopologues (MgCl, MgCl, MgCl, MgCl, MgCl, and MgCl), as well as up to = 13 for MgCl.
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