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Geometries and energies of small Ge n (n= 2?6) clusters: an ab initio molecular orbital study

✍ Scribed by Lanza, Giuseppe; Millefiori, Salvatore; Millefiori, Arcangelo; Dupuis, Michel

Book ID
118276941
Publisher
Royal Society of Chemistry
Year
1993
Tongue
English
Weight
796 KB
Volume
89
Category
Article
ISSN
0956-5000

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An ab initio molecular orbital study of
An ab initio molecular orbital study of the potential energy surface of the N2H β†’ N2 + H system
✍ Larry A. Curtiss; David L. Drapcho; John A. Pople πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 577 KB

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