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Nuclear reactivity indices within regional density functional theory

✍ Scribed by Piotr Ordon; Akitomo Tachibana

Book ID
106239669
Publisher
Springer-Verlag
Year
2005
Tongue
English
Weight
308 KB
Volume
11
Category
Article
ISSN
1610-2940

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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