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Potential energy surface of the (H2)2dimer: an MP2 study

✍ Scribed by Bohdan Schneider; Pavel Hobza; Rudolf Zahradník


Book ID
104792003
Publisher
Springer
Year
1988
Tongue
English
Weight
281 KB
Volume
73
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES


An ab initio molecular orbital study of
✍ Larry A. Curtiss; David L. Drapcho; John A. Pople 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 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