The free energy, internal energy and entropy for water clusters of 8 and 64 molecules have been calculated using the Monte Carlo method and both the Lie-Clementi (C-XII) and Stillinger (ST2) potential functions. Detailed structural data for a cluster of 64 water molecules was also obtained by averag
Properties of ionic hydrogen clusters: a quantum Monte Carlo study
β Scribed by Tao Pang
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 601 KB
- Volume
- 228
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The typical shallowness of the potential surfaces of weakly bound clusters implies sizable ground-state vibrational excursions in the weak modes, a feature often complicated by considerable anharmonicity. The difficulties of vibrational analysis are exacerbated as the number of weak modes increases
## Abstract Quantum Monte Carlo and a series of other ab initio as well as density functional theory calculations were performed for the enthalpy of formation of C~4~H~3~ and C~4~H~5~ radicals. The computed Ξ~f~H~298~^0^ values, in kcal/mol, are 126.0 for __n__βC~4~H~3~, 119.4 for __i__βC~4~H~3~, 8