Related papers: Calculation of NMR Shielding in Paramagnetic Molec…
We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a zero-field splitting (ZFS). Our findings are in contradiction with a previous proposal. We present a…
We present a theory of nuclear magnetic resonance (NMR) shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized Zeeman ($g^{(k)}$) and hyperfine ($A^{(k)}$) tensors, of…
The nuclear magnetic shielding is considered within the fully relativistic approach for the ground state of H-, Li-, and B-like ions in the range Z=32-92. The interelectronic interaction is evaluated to the first order of the perturbation…
We present a theory for the temperature-dependent nuclear magnetic shielding tensor of molecules with arbitrary electronic structure. The theory is a generalization of Ramsey's theory for closed-shell molecules. The shielding tensor is…
We perform a calculation of the nuclear magnetic shielding in HD and HT molecules, with complete and perturbative accounts for nuclear masses. From the difference in shielding, we obtain the deuteron and triton magnetic moments in agreement…
We present experimental data and theoretical interpretation of NMR spectra of remotely magnetized samples, detected in an unshielded environment by means of a differential atomic magnetometer. The measurements are performed in an…
Ab initio QED calculations of the nuclear magnetic shielding constant in helium-like ions are presented. We combine the nonrelativistic QED approach based on an expansion in powers of the fine-structure constant $\alpha$ and the so-called…
We calculate the carbon nuclear magnetic resonance (NMR) shielding for CO_2 and the hydrogen shieldings for both H_2 and H_2O inside the metal organic framework MOF-74-Mg. Our ab initio calculations are at the density functional theory…
Among the possible types of magnetic dipole interactions in molecular systems, couplings between nuclear motion and the nuclear spin have probably received the least attention in molecular spectroscopy. Although very small in comparison to…
We investigate nuclear magnetic resonance (NMR) in near-zero-field, where the Zeeman interaction can be treated as a perturbation to the electron mediated scalar interaction (J-coupling). This is in stark contrast to the high field case,…
An analytical theory is developed for parametric interactions in metamaterial multilayer structures with simultaneous nonlinear electronic and magnetic responses and with near-zero refractive-index. We demonstrate theoretically that…
We report an implementation of the nuclear magnetic resonance (NMR) shielding ($\sigma$), isotope-independent indirect spin-spin coupling ($K$) and the magnetizability ($\xi$) tensors in the frozen density embedding (FDE) scheme using the…
Nuclear magnetic resonance (NMR), conventionally detected in multi-tesla magnetic fields, is a powerful analytical tool for the determination of molecular identity, structure, and function. With the advent of prepolarization methods and…
The prospects for shielding ultracold, paramagnetic, dipolar molecules from inelastic and chemical collisions are investigated. Molecules placed in their first rotationally excited states are found to exhibit effective long-range repulsion…
We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic…
Scalar couplings between covalently bound nuclear spins are a ubiquitous feature in nuclear magnetic resonance (NMR) experiments, imparting valuable information to NMR spectra regarding molecular structure and conformation. Such couplings…
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect to the application of a microscopic, localized magnetic…
Nuclear-weapon-material detection via gamma-ray sensing is routinely applied, for example, in monitoring cross-border traffic. Natural or deliberate shielding both attenuates and distorts the shape of the gamma-ray spectra of specific…
We demonstrate ionization of a molecule with the bias voltage of a Scanning Tunnelling Microscope (STM) resulting in a coexistence of a neutral and ionic molecules, i.e. radical (paramagnetic) and non-radical (diamagnetic) states. This…
The derivation of leading quantum electrodynamic corrections to the nuclear magnetic shielding in light hydrogen- and helium-like atomic systems is described in detail. The presented theoretical approach applies to any light atomic and…