Abstract
Comparison is made between experimental atomic charges on hydrogens ( q H 0, derived from infrared intensities) and ab initio 6-31G** and 4-31G results. The simultaneous application of both the Mulliken charge and the overlap term allows a better classification of the hydrogen atoms according to their chemical environment. Although in general the overlap term is relatively small with respect to the Mulliken charge for both basis sets, Mulliken charges corrected by addition of the overlap term show a better linear correlation with the experimental atomic charges. This suggests taking the corrected charges as the ab initio counterpart of the infrared atomic charges. Moreover, the corrected Mulliken charges correctly reproduce the experimental molecular dipole moment.
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