We present the results of the first quantum chemical investigations of 1H NMR hyperfine shifts in the blue copper proteins (BCPs): amicyanin, azurin, pseudoazurin, plastocyanin, stellacyanin, and rusticyanin. We find that very large structural models that incorporate extensive hydrogen bond networks, as well as geometry optimization, are required to reproduce the experimental NMR hyperfine shif...

The capture of a muon bound to an atomic nucleus is a singular phenomenon because it involves three forces: an electromagnetic force binds the muon to the nucleus and produces the muon’s energy levels, including the hyperfine structure; the nuclear force produces the structure of the nucleus; and finally, the weak force is responsible for the capture. In this note, I describe the rather bizarre...

We analyze second-order M1-M1 and M1-E2 effects on the hyperfine structure HFS of the lowest-energy P states of alkali-metal atoms arising from the coupling of the two J=1 /2,3 /2 fine-structure levels through the hyperfine interaction. We find these effects to be especially sizable in Li, leading to a 9 correction to the most accurate reported experimental value of the A P1/2 HFS constant of L...

Based on the normalized elimination of the small component relativistic formalism, a new approach to the calculation of hyperfine structure parameters of paramagnetic molecules is developed and implemented. The new method is tested in the calculation of the isotropic hyperfine structure constant for a series of open-shell molecules containing mercury. The results of calculations carried out in ...

the optical spectrum band positions and epr parameters (g factors g//, g^ and hyperfine structure constants a// and a^) for vo2+ ions in zn(antipyrine)2(no3)2 are theoretically studied from the complete diagonalization (of energy matrix) method (cdm) and the perturbation theory method (ptm). in the two methods, the contributions from the spin–orbit (so) coupling of central 3dn ion and ligand ar...

The muonic helium atom (μe2He) represents the simple three-body atomic system. The interaction between magnetic moments of the muon and electron leads to the hyperfine structure (HFS) of the energy levels. The investigation of the energy spectrum of this atom is important for the check of quantum electrodynamics for three-particle bound state. The ground state hyperfine splitting was measured m...