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An Ab Initio Intermolecular Potential Energy Surface for the F2 Dimer

✍ Scribed by Karimi-Jafari, Mohammad H.; Maghari, Ali


Book ID
111896682
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
312 KB
Volume
111
Category
Article
ISSN
1089-5639

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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