Monte Carlo simulations of neon and argon using ab initio potentials
β Scribed by LEONHARD, K.; DEITERS, U. K.
- Book ID
- 125524033
- Publisher
- Taylor and Francis Group
- Year
- 2000
- Tongue
- English
- Weight
- 1016 KB
- Volume
- 98
- Category
- Article
- ISSN
- 0026-8976
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π SIMILAR VOLUMES
A b initio SCF-LCAO-MO computations using a minimal basis set have been carried out on the acetyl- choline ion in different conformations. The rotational barrier around the C9-C8-01-C2 dihedral angle ( T ~) has been also calculated: the curve presents a broad minimum. SCF calculations have been carr
We performed a simulation of a cluster of five water molecules at 300 K using an ab initio potential. In our first study, the interactions were calculated at the U Ε½ . HartreeαFock level using a 6-31G basis set. A parallel big move hybrid Monte Carlo algorithm was used to conduct this modeling. We c