Ab initio calculation of the equilibrium geometry and the 13C, 17O, 23Na and 7Li NMR shielding tensors of the systems Na+/CO and Li+/CO

Th Weller, W. Meiler, H. Pfeifer, H. Lischka, R. Höller

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Abstract

Using ab initio SCF calculations two minima have been found in Na+/CO and Li+/CO. The minimum corresponding to CO...Na+ is slightly deeper than in Na+...CO. The minimum corresponding to CO...Li+ is deeper than in Li+...CO. The 13C, 17O, 23Na and 7Li NMR shielding tensors were computed with the coupled Hartree-Fock method with large gaussian basis sets.

Original languageEnglish
Pages (from-to)599-603
Number of pages5
JournalChemical Physics Letters
Volume95
Issue number6
DOIs
StatePublished - Mar 18 1983

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