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

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
84
Issue
1
Identifiers
DOI: 10.1016/0009-2614(81)85376-6

Abstract

Abstract Coupled Hartree—Fock calculations on susceptibilities and nuclear magnetic shielding constants have been performed for (HF) 2 and (H 2O) 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.

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