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Ab initio counterpart of infrared atomic charges. Comparison with charges obtained from electrostatic potentials

✍ Scribed by M.N. Ramos; M. Gussoni; C. Castiglioni; G. Zerbi

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 459 KB
Volume: 151
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)85156-x

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✦ Synopsis

Atomic charges obtained from infrared intensities have already been shown to be adequately represented by Mulliken net charges and even better by a version of Mulliken charges which makes them fit the molecular dipole moment. It is shown in this paper that the atomic charges derived from electrostatic potentials give the same picture of the charge distribution within molecules as that obtained from the corrected Mulliken charges.

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