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
β¦ LIBER β¦
Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer Calculations
β Scribed by van Duijneveldt, Frans B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Eijck, Bouke P.
- Book ID
- 126305251
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 153 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
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