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Theoretical study on the reaction of the 2Δ ground state of ZrO+ with CS2 in the gas phase

✍ Scribed by Dong-Bao Hu; Xiao-Mei Yang; Li-Feng Yao; Ling-Xia Zhang; Shu-Ye Ma; Shi-Wen Yu; Tao-Hong Li; Xiao-Guang Xie


Book ID
108286009
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
749 KB
Volume
915
Category
Article
ISSN
0166-1280

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Theoretical study of the reaction Ne + H
✍ 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