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GIAO studies of magnetic shielding in FHF- and HF

✍ Scribed by Robert Ditchfield

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
385 KB
Volume
40
Category
Article
ISSN
0009-2614

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✦ Synopsis

Proton and fluorine magnetic shielding tensors are calculated for FHF-and HF using coupled Hartrec-Fock (CHF) the ory with gauge-invariant atomic orbitals (CIAO). The theoretical value of the hydrogen bond shift in FHF'-determined from slightly extended basis set studies is in good agreement with experimental results. Thus a recent suzestion that the CIAO CHF approach will suffer from the same deficiencies as the ordinary CHF method for the FHF-ion does not appear to be COrieCt.

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