A coupled Hartree-Fock study on nuclear magnetic shielding in (HF)2 and (H2O)2

Robert Höller, Hans Lischka

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Abstract

Coupled Hartree-Fock calculations on susceptibilities and nuclear magnetic shielding constants have been performed for (HF)2 and (H2O)2. The application of the completeness relation in choosing a "best gauge" is a valuable aid but very large basis sets must be used to come close to the Hartree-Fock limit. Intermolecular effects of induced magnetic fields on the shielding tensor are discussed.

Original languageEnglish
Pages (from-to)94-98
Number of pages5
JournalChemical Physics Letters
Volume84
Issue number1
DOIs
StatePublished - Nov 15 1981

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