title: Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor.
abstract: A relativistic molecular Hamiltonian that describes electrons fully relativistically and nuclei quasi-relativistically is proposed and transformed from the laboratory to the body-fixed frame of reference. As a first application of the resulting body-fixed relativistic molecular Hamiltonian, the long anticipated relativistic theory of nuclear spin-rotation (NSR) tensor is formulated rigorously. A "relativistic mapping" between experimental NSR and NMR is further proposed, which is of great value in establishing high-precision absolute NMR shielding scales.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871, People's Republic of China.
authors.forename: Yunlong
authors.initials: Y
authors.lastname: Xiao
authors.forename: Wenjian
authors.initials: W
authors.lastname: Liu