Abstract
In continuation of the work reported in the first paper of this series, CNDO/2, INDO, EHT and IEHT were used to make a conformational investigation of oxalyl fluoride. The barrier to internal rotation around the CC bond, dipole moments, atomic charges, overlap populations, and E core of CNDO/2 were calculated as functions of the internal rotation angle. The results of the four methods are compared with each other, with available experimental data and with conclusions obtained in the first paper. EHT again proved to be the method best suited to the study of rotational isomerism in this molecule. Failures of CNDO and INDO-type and of IEHT methods are discussed.
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