title: New Experimental NMR Shielding Scales Mapped Relativistically from NSR: Theory and Application.
abstract: The recently proposed relativistic mapping between nuclear magnetic resonance (NMR) shielding and nuclear spin-rotation (NSR) coupling tensors [J. Chem. Phys. 2013, 138, 134104] is employed to establish new experimental (more precisely, experimentally derived) absolute shielding constants for H and X in HX (X = F, Cl, Br, and I). The results are much more accurate than the old "experimental" values that were based on the well-known nonrelativistic mapping. The relativistic mapping is very robust in the sense that it is rather insensitive to the quality of one-particle basis sets and the treatment of electron correlation. Relativistic effects in the NSR coupling constants are also elucidated in depth.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, 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.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Wenjian
authors.initials: W
authors.lastname: Liu