Finite Perturbation Studies of Magnetic Susceptibility and Shielding with GIAO
Open Access
- 1 May 1977
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 32 (5) , 411-414
- https://doi.org/10.1515/zna-1977-0505
Abstract
The magnetic susceptibility tensor and proton and fluorine magnetic shielding tensors are cal culated for F2 and (FHF)- using an ab initio finite perturbation method with gauge-invariant atomic orbitals (GIAO). The discussion of the basis set deficiency shows that the calculated values for the susceptibilities are reliable. Simple additivity (Pascal rule) for the susceptibility is con firmed.Keywords
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