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An ab initio molecular orbital study of the potential energy surface of the N2H → N2 + H system

✍ Scribed by Larry A. Curtiss; David L. Drapcho; John A. Pople

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
577 KB
Volume
103
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 . Inclusion of zero-point vibrational energies reduces the barrier to 5.8 keel mol-r _

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