Hyperfine coupling in non-rigid molecular systems with several equivalent nuclei is very interesting because of the averaging due to the large amplitude motion(s). For instance, in the cases of the non-rigid (D O) and (C D ) dimers, the molecule behaves as if quadrupole coupling was identical for all four deuterium atoms. This result, only valid for nondegenerate tunneling levels, disagrees ind...

We study the hyperfine interaction between the nuclear spins and the electrons in a HgTe quantum well, which is the prime experimentally realized example of a two-dimensional topological insulator. The hyperfine interaction is a naturally present, internal source of broken time-reversal symmetry from the point of view of the electrons. The HgTe quantum well is described by the so-called Bernevi...

A quantum computer requires systems that are isolated from their environment, but can be integrated into devices, and whose states can be measured with high accuracy. Nuclear spins in solids promise long coherence lifetimes, but they are difficult to initialize into known states and to detect with high sensitivity. We show how the distinctive optical properties of enriched (28)Si enable the use...

The central-spin problem is a widely studied model of quantum decoherence. Dynamic nuclear polarization occurs in central-spin systems when electronic angular momentum is transferred to nuclear spins and is exploited in quantum information processing for coherent spin manipulation. However, the mechanisms limiting this process remain only partially understood. Here we show that spin-orbit coupl...

Magnetic and elastic properties of Ni metal have been studied up to 260 GPa by nuclear forward scattering of synchrotron radiation with the 67.4 keV Mössbauer transition of 61Ni. The observed magnetic hyperfine splitting confirms the ferromagnetic state of Ni up to 260 GPa, the highest pressure where magnetism in any material has been observed so far. Ab initio calculations reveal that the pres...

An unprecedented [4Fe-3S] cluster proximal to the regular [NiFe] active site has recently been found to be responsible for the ability of membrane-bound hydrogenases (MBHs) to oxidize dihydrogen in the presence of ambient levels of oxygen. Starting from proximal cluster models of a recent DFT study on the redox-dependent structural transformation of the [4Fe-3S] cluster, (57)Fe Mössbauer parame...

The SU(3) and hyperfine mass splittings of mesons containing a single heavy quark are computed to one-loop order in chiral perturbation theory with heavy quark spin symmetry. Electromagnetic contributions of order αem are included. The observed values of the mass splittings are consistent with the one-loop chiral perturbation theory calculation. The d− u hyperfine splitting (D∗+ −D)− (D∗0 −D) i...

The sensing properties of the paddlewheel-type metal dimer (M-BTC: M = Fe, Ni, Cu, Zn, and Pd) toward SO2 gas were theoretically investigated using density functional theory (DFT) at M06-L level theory. Single-point calculations carried M06 to correct energetic HOMO–LUMO energy gap. O-bound adsorption complex on center paddlewheels is found be thermodynamically favorable than S-bound ones. tren...

In the quantum theory ·of the electrnnic st:riucture of molecules, · the diffe., rence between the energy of the highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO) the so-called »HOMO-LUMO separation« plays an important role1 • We shall denote this quantity by S. Relatively little has been done tin elucidating the relationship between mole...

– We use the phenomenon of electromagnetically-induced transparency in a threelevel atomic system for hyperfine spectroscopy of upper states that are not directly coupled to the ground state. The three levels form a ladder system: the probe laser couples the ground state to the lower excited state, while the control laser couples the two upper states. As the frequency of the control laser is sc...