A simple ab initio calculation for energy transfer in collisions of hot hydrogen atoms with carbon dioxide

On the hydrogen atom transfer in the rea

On the hydrogen atom transfer in the reaction of O−, with H20. Ab initio calculations of the potential energy along two reaction paths

✍ S.J. Knak Jensen; U.K. Klaning 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 394 KB

The geometry corresponding to the minimum potential energy of an O-, H,O cluster is calculated at the second order Moller-Plesset approximation level as a function of the O-O-distanze (path 1) and H-O-distance (path 2). Along path 1 the oxygen atoms are inequivalent for O-O distances larger than 2 A