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Comment of fitting ab initio intermolecular potentials for scattering calculations

✍ Scribed by Green, Sheldon


Book ID
119959087
Publisher
American Institute of Physics
Year
1977
Tongue
English
Weight
545 KB
Volume
67
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES


Intermolecular potential of the acetonit
✍ Cianfranco La Manna πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 330 KB

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