The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study
β Scribed by L. Autry, R. Ramprasad
- Book ID
- 120677099
- Publisher
- Springer
- Year
- 2013
- Tongue
- English
- Weight
- 406 KB
- Volume
- 48
- Category
- Article
- ISSN
- 0022-2461
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π SIMILAR VOLUMES
## Abstract Quantum mechanical computations on the potential energy surface of the system CO + O at an SCFβMO __ab initio__ level are presented and discussed. The calculations are performed on a minimal basis set of atomic functions. Comparison with results obtained with extended basis sets are als
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