𝔖 Bobbio Scriptorium
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Ab initio studies of parts of the potential surface for the system C2H4 + HO2

✍ Scribed by Anne Skancke; P.N. Skancke


Book ID
113257042
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
998 KB
Volume
207
Category
Article
ISSN
0166-1280

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The poteniiaI surface for the reaction H,CN+H\* -HCN+H + Hz has been studieu by ab initio SCF calculations, using gaussian-type basis functions. A saddle point on the surface has been found, and a reaction path is proposed to explain the observed reIease tii kinetic energy.

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The NeH potentiaI energy surface has been examined by ab initio molncuiar orbital theory usin8 the 6-3 lG\*\* basis set with correlation enem ev&ated by MQIIer-Plesset perturbation theory to fourth order. The AE for N2H + N2 + H is -14.4 kcal mol-' and the barrier to dissociation is 10.5 kcal mol-r