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Infrared shifts of the water dimer from the fully flexible ab initio HBB2 potential

✍ Scribed by Leforestier, C.


Book ID
126650032
Publisher
The Royal Society
Year
2012
Tongue
English
Weight
466 KB
Volume
370
Category
Article
ISSN
0264-3952

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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