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Comparative study of atomic charges derived from infrared intensities and from electrostatic potentials using AM1 and MNDO wavefunctions

✍ Scribed by Mozart N. Ramos; Benício de B. Neto

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
362 KB
Volume
199
Category
Article
ISSN
0009-2614

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✦ Synopsis

Corrected Mulliken charges obtained from the charge-charge flux-overlap model of infrared intensities and atomic charges derived from molecular electrostatic potentials are found to be of comparable quality at the AM I and the MNDO levels of the molecular orbital approximation. At the MNDO level both hinds of charge have similar values for hydrogen, oxygen and carbon atoms in several molecules, but the corrected Mulliken charges are more stable with respect to change ofwavefunction from AM1 to MNDO.

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