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Magnetic field dependence of nuclear magnetic shielding in closed-shell atomic systems

Authors :
Juhani Lounila
Juha Vaara
Pekka Manninen
Source :
Chemical Physics Letters. 372:750-757
Publication Year :
2003
Publisher :
Elsevier BV, 2003.

Abstract

We present a response theory formulation for the dependence of nuclear magnetic shielding on the external magnetic field B 0 in closed-shell atomic systems. The dependence appears in even powers of B 0 , and we include terms up to the sixth power of the field. Calculations are carried out for the field-dependence coefficient τ for noble gas atoms as well as halogen and alkali metal ions, based on a nonrelativistic reference state, using self-consistent field (SCF) and correlated multiconfigurational SCF linear and nonlinear response methods.

Details

ISSN :
00092614
Volume :
372
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi...........19744bc7eb103e1ad4232dc339fc2736
Full Text :
https://doi.org/10.1016/s0009-2614(03)00502-5