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

Robert Höller; Hans Lischka

doi:10.1016/0009-2614(81)85376-6

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

Robert Höller, Hans Lischka

Chemistry and Biochemistry

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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 language	English
Pages (from-to)	94-98
Number of pages	5
Journal	Chemical Physics Letters
Volume	84
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(81)85376-6
State	Published - Nov 15 1981

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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.",

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AU - Lischka, Hans

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N2 - 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.

AB - 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.

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

Abstract

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