The expressions for both diamagnetic and paramagnetic contributions to the nuclear shielding tensor were reported. Even though both contributions depend on the gauge choice, their sum was gauge independent for sufficiently large basis sets. This formalism was implemented within the framework of ab initio response theory and numerical estimates were reported for two molecules.
Parity-violating contributions to nuclear magnetic shielding
Soncini A.
;
2003
Abstract
The expressions for both diamagnetic and paramagnetic contributions to the nuclear shielding tensor were reported. Even though both contributions depend on the gauge choice, their sum was gauge independent for sufficiently large basis sets. This formalism was implemented within the framework of ab initio response theory and numerical estimates were reported for two molecules.File in questo prodotto:
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