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Intermolecular potential of the acetonitrile dimer obtained from ab initio calculations

✍ Scribed by Cianfranco La Manna

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
330 KB
Volume
103
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 quote well the expertmental diffractton data on ltquid acetonitrtle.

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