AB INITIO CALCULATIONS OF INTERMOLECULAR INTERACTION POTENTIALS OF FULLERENE-FRAGMENTS SYSTEMS
โ Scribed by KITA, YUKIUMI; WAKO, KEI; OKADA, ISAMU; TACHIKAWA, MASANORI
- Book ID
- 119938331
- Publisher
- World Scientific Publishing Company
- Year
- 2005
- Tongue
- English
- Weight
- 412 KB
- Volume
- 04
- Category
- Article
- ISSN
- 0219-6336
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๐ SIMILAR VOLUMES
SCF MO LCAO ab tnttio computations were carried out for 165 contigurattons of the acetomtrde dimer and the cd-c&ted interaction cnergtcs were fitted by an analyttcal potcnttal consisting of a 6-12 Lcnnard-Jones term plus a coulombic term. The configurations correspondtng to the energy mtntma fit quo
## 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