TY - JOUR
T1 - Magnetic balance and explicit diamagnetic expressions for nuclear magnetic resonance shielding tensors
AU - Visscher, L.
PY - 2005
Y1 - 2005
N2 - Two recently proposed formally exact theories for the relativistic calculation of nuclear shielding tensors are numerically evaluated for the xenon atom and the hydrogen fluoride and hydrogen iodide molecules. Both theories are shown to yield significantly different shieldings and partitionings into diamagnetic and paramagnetic contributions. A short analysis is given and directions for further research are indicated. © 2005 Elsevier Inc. All rights reserved.
AB - Two recently proposed formally exact theories for the relativistic calculation of nuclear shielding tensors are numerically evaluated for the xenon atom and the hydrogen fluoride and hydrogen iodide molecules. Both theories are shown to yield significantly different shieldings and partitionings into diamagnetic and paramagnetic contributions. A short analysis is given and directions for further research are indicated. © 2005 Elsevier Inc. All rights reserved.
UR - https://www.scopus.com/pages/publications/33645888715
UR - https://www.scopus.com/inward/citedby.url?scp=33645888715&partnerID=8YFLogxK
U2 - 10.1016/S0065-3276(05)48019-3
DO - 10.1016/S0065-3276(05)48019-3
M3 - Article
SN - 0065-3276
VL - 48
SP - 369
EP - 381
JO - Advances in Quantum Chemistry
JF - Advances in Quantum Chemistry
ER -