Ab initiocalculations of14N and15N hyperfine structures

Ab initio calculations of hyperfine structures of zinc and evaluation of the nuclear quadrupole moment Q(Zn)

Jacek Bieroń, ∗ Livio Filippin, Gediminas Gaigalas, Michel Godefroid, Per Jönsson, and Pekka Pyykkö Instytut Fizyki imienia Mariana Smoluchowskiego, Uniwersytet Jagielloński, ul. prof. Stanisława Łojasiewicza 11, Kraków, Poland Chimie Quantique et Photophysique, Université libre de Bruxelles, B-1050, Brussels, Belgium Vilnius University, Institute of Theoretical Physics and Astronomy, Saulėteki...

Fine and Hyperfine Structures of the Hydrogen Atom

we have the n-fold degeneracy of states with the same principal quantum number, or 2n-fold once the spin degrees of freedom is included. In the real world, however, the degeneracy is lifted by corrections that arise due to the special relativity. Note also that m in the Hamiltonian is not the mass of the electron, but the reduced mass m = (memp)/(me +mp) which is smaller than the electron mass ...

Ab initio quantum chemistry for protein structures.

Structural properties of over 55 small proteins have been determined using both density-based and wave-function-based electronic structure methods in order to assess the ability of ab initio "force fields" to retain the properties described by experimental structures measured with crystallography or nuclear magnetic resonance. The efficiency of the GPU-based quantum chemistry algorithms impleme...

Hyperfine interactions in a gadolinium-based MRI contrast agent: high-frequency modulations from ab initio simulations.

Hyperfine coupling tensors of the water molecule coordinated to the Prohance contrast agent in liquid water were calculated within and beyond the point dipole approximation along an ab initio molecular dynamics trajectory. We observe the non-equivalence at short time scales on structural as well as magnetodynamical properties of inner sphere water protons due to hydrogen bonds formation with th...

Ab initio calculations of transition amplitudes and hyperfine A and B constants of Ga III