A New Potential Model for Carbon Dioxide from AB Initio Calculations
✍ Scribed by Domański, Krzysztof B.; Kitao, Osamu; Nakanishi, Koichiro
- Book ID
- 111903808
- Publisher
- Taylor and Francis Group
- Year
- 1994
- Tongue
- English
- Weight
- 507 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0892-7022
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📜 SIMILAR VOLUMES
The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures
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