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The OH−(H2O)2 system: efficiency of ab initio and DFT calculations for two- and three-body interactions

✍ Scribed by Naima Turki; Anne Milet; Ourida Ouamerali; Robert Moszynski; Elise Kochanski

Book ID: 114141757
Publisher: Elsevier Science
Year: 2002
Tongue: English
Weight: 189 KB
Volume: 577
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(01)00671-6

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## Abstract This article describes an __ab initio__ investigation on the potential surfaces for one of the simplest hydrogen atom abstraction reactions, that is, HO + H~2~O ↔ H~2~O + OH. In accord with the findings in the previously reported theoretical investigations, two types of the hydrogen‐bon