A representation in terms of inherent structures (potential minima) and their basins of attraction provides a convenient means for analyzing condensed-phase equilibrium and irreversible processes. In particular this approach is natural for investigating implications of the potential energy "rugged l
โฆ LIBER โฆ
Pair potentials, inherent structure and crystallization of liquids
โ Scribed by U. Dahlborg; M. Dzugutov
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 235 KB
- Volume
- 134
- Category
- Article
- ISSN
- 0921-5093
No coin nor oath required. For personal study only.
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Halothane, 2-bromo-2-chloro-l,l,l-trifluoroethane, is an important inhalation general anesthetic. We performed energy minimization within the Car-Parrinello scheme of density functional theory to obtain the detailed structure of a halothane molecule, in the gas phase. Then, effective model pair pote