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Theoretical Studies of Proton-Transfer Reactions of 2-Hydroxypyridine−(H 2 O) n ( n = 0−2) in the Ground and Excited States

✍ Scribed by Li, Quan-Song; Fang, Wei-Hai; Yu, Jian-Guo

Book ID
125898272
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
237 KB
Volume
109
Category
Article
ISSN
1089-5639

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Theoretical study of the reaction Ne + H
Theoretical study of the reaction Ne + H+2 → NEH+ + H in the 2A′ ground state
✍ J. Urban; R. Jaquet; V. Staemmler 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 567 KB

## Abstract A three‐dimensional potential energy surface for the ^2^A′ ground state of the system (NeH~2~)^+^ (^2^Σ^+^ in collinear geometry) has been calculated at SCF and CEPA levels. This surface describes the abstraction reaction which is endoergic by 0.57 eV (Δ__H__^0^~0~) and has been studi