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Dependence of the vibrational frequencies and intensities on the configuration of polyacrylonitrile: an ab initio study on model oligomers

✍ Scribed by Didier Mathieu; Mireille Defranceschi; Gérard Lécayon; André Grand; Joseph Delhalle


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
821 KB
Volume
171
Category
Article
ISSN
0301-0104

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The van der Waals complex benzene-SF, has been studied theoretically by ab initio calculations using MP2 theory. A C, symmetry has been found for the equilibrium configuration in contrast to the Cs, symmetry derived using a pairwise atom-atom Lennard-Jones potential. Thus, good agreement has been ac