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The limits of electrostatic potential predictions: a theoretical study of nitrous acid and protonated derivatives

✍ Scribed by A. Dargelos; S. El Ouadi; D. Liotard; M. Chaillet; J. Elguero

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 629 KB
Volume: 51
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)85421-3

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✦ Synopsis

The evaluation of electrostatic, polarization and charge transfer contributions give a powerful description of protonation mechanism. However, electrostatic predictions may be sometimes qualitatively inadequate. As an example, protonated species of the Z and E isomers of nitrous acid are investigated within the ST03G ab initio SCF scheme, with complete optimization of geometrical parameters. In this case, geometrical relaxation is essential to reproduce available experimental data.

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