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Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO + H 2 → H 2 O + H and Isotopologues

✍ Scribed by Nguyen, Thanh Lam; Stanton, John F.; Barker, John R.


Book ID
120528796
Publisher
American Chemical Society
Year
2011
Tongue
English
Weight
980 KB
Volume
115
Category
Article
ISSN
1089-5639

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Ab initio investigation on the reaction
✍ Tadafumi Uchimaru; Asit K. Chandra; Seiji Tsuzuki; Masaaki Sugie; Akira Sekiya 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 139 KB 👁 2 views

## 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