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The electronic structure of the 1:1 hydrogen bonded complex of hydroperoxy radical with water in gaseous phase

✍ Scribed by L. Valko; P. Alaxin; I. Goljer; S. Biskupic

Publisher: Elsevier Science
Year: 1979
Weight: 362 KB
Volume: 14
Category: Article
ISSN: 0378-4487
DOI: 10.1016/0378-4487(79)80011-4

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✦ Synopsis

The electronic structure of the three possible configurations HOO'...H20 hydrogen bonded systems, with full geometry optimization is studied using the semi-empirical UHF-INDO method.

In the models proposed, individual molecules undergo hindered rotation and oscillatory translational motion.

The linear model is predicted to be far more stable than the other structures. For this structure the calculated stabilisation energy and geometry follow the same trend as that found in the Hamilton and Naleway calculations [l]. Ionization potentials, net charges and spin redistribution are discussed in the terms of reactivity.

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