Ab Initio Calculations of Intermolecular Interaction Potentials of Corannulene Dimer
โ Scribed by Tsuzuki, Seiji; Uchimaru, Tadafumi; Tanabe, Kazutoshi
- Book ID
- 120016161
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 77 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
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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 The interaction energy between two water molecules A and B is calculated by the method described in Paper I [1], previously applied for the interaction between two helium atoms (Paper II) [2]. This interaction energy is obtained as the difference between the energies of the complex (A +