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Some problems in the theory of chemical transport reactions

✍ Scribed by B.V. Derjaguin; D.V. Fedoseev; B.V. Spitsyn


Publisher
Elsevier Science
Year
1968
Tongue
English
Weight
185 KB
Volume
3-4
Category
Article
ISSN
0022-0248

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Density functional theory of chemical re
✍ Akitomo Tachibana; Susumu Kawauchi; Koichi Nakamura; Hideyuki Inaba πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 587 KB

Three isoelectronic reactions, proton transfer (PT), hydrogen abstraction (HA), and electron transfer (ET), of NH; with NH,, H,O, and HF have been studied using ab initio molecular orbital calculations. For the reaction of N H l + H,O, the energy of the transition state (TS) is higher than that of t