Ab initio pair potentials from quantum-mechanical atoms-in-crystals calculations
β Scribed by Recio, J M; Francisco, E; Florez, M; Pendas, A Martin
- Book ID
- 120207295
- Publisher
- Institute of Physics
- Year
- 1993
- Tongue
- English
- Weight
- 594 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0953-8984
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π SIMILAR VOLUMES
Ab initio model potential calculations on X-, X, and X+ (X = F, Cl, Br, and I) using CISD wavefunctions have been performed in order to test a recent conclusion on the irrelevance of the valence orbital internal nodes in the values of atomic valence correlation energies. The results show that the ab
Theoretical predictions of ideal-gas properties from molecular data such as structure, vibrational frequencies, and the barrier of internal rotation are compared to recent experimental data on heat capacities of new refrigerants. It is demonstrated that the required molecular data can be obtained fr