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Poul Jørgensen

SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4

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Large differences have been reported in previous SCF calculations of the NMR shielding tenser of the ethylenic carbon atom in tetrachlorocyclopropene. Our calculations show that these differences are due to the use of different molecular geometries, not to differences in the methods applied to obtain gauge-invariance.

OriginalsprogEngelsk
TidsskriftMolecular Physics
Vol/bind85
Nummer3
Sider (fra-til)671-673
Antal sider3
ISSN0026-8976
StatusUdgivet - 20 jun. 1995

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