## Abstract Intermolecular interaction energy data for the methane dimer have been calculated at a spectroscopic accuracy and employed to construct an __ab initio__ potential energy surface (PES) for molecular dynamics (MD) simulations of fluid methane properties. The full potential curves of the m
✦ LIBER ✦
AIPAR: ab initio parametrization of intermolecular potentials for computer simulations
✍ Scribed by Marcelo Z Hernandes; Ricardo L Longo
- Book ID
- 106239551
- Publisher
- Springer-Verlag
- Year
- 2004
- Tongue
- English
- Weight
- 432 KB
- Volume
- 11
- Category
- Article
- ISSN
- 1610-2940
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## Abstract A new __ab initio__ effective two‐body potential that aims at mimicking the average copper–water interaction energy of the first solvation shell was developed. This new potential, together with the MCY water–water potential and a three‐body ion–water–water induction potential, is tested