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An ab initio molecular orbital study of the C3H+ potential energy surface

โœ Scribed by Jon Baker; Siu-Cheuk Chan; Kam-Yuen Wu; Wai-Kee Li


Book ID
113256803
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
359 KB
Volume
184
Category
Article
ISSN
0166-1280

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An ab initio molecular orbital study of
โœ Larry A. Curtiss; David L. Drapcho; John A. Pople ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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