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Energetics of charge-inversion reactions of H3O+ and H3O− ions

✍ Scribed by W.J. Griffiths; F.M. Harris


Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
257 KB
Volume
77
Category
Article
ISSN
0168-1176

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📜 SIMILAR VOLUMES


Ab-initio study of the energetics and th
✍ W.C. Kreye 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 497 KB

Ab-initio computations at 298.15 K were made of the activation quantities AH\*, AS\*, and AG\* and of the reaction quantities AH r and AS r for is the transition state (TS). GAUSS-IAN92 was used and energies computed at a slightly modified Gaussian-2 level. Two potential surfaces for the TS had sym