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Ab initio calculations of the potential energy surface for the reaction N(2D)+CH3F

โœ Scribed by Xiaoguo Zhou; Shuqin Yu; Jiang Li; Zhenyu Sheng; Limin Zhang; Xingxiao Ma


Book ID
108312288
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
444 KB
Volume
339
Category
Article
ISSN
0009-2614

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An ab initio potential energy surface fo
โœ Martin A. Gittins; David M. Hirst ๐Ÿ“‚ Article ๐Ÿ“… 1975 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 220 KB

Preliminary results of ab initio unrcstiictcd Hnrtree-Fock calculations for the potential enerfiy surfact for the reaction N' + Hz + Nil+ + H ae reported. For the collinear approach of Nf to Hz, the 3 - x surface has no activation barrier and has a shallow well (n. 1 eV). For perpendicular approach