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Ab initio EXAFS and multiple scattering analysis of SF6

โœ Scribed by T.A. Tyson; M. Benfatto; C.R. Natoli; B. Hedman; K.O. Hodgson


Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
237 KB
Volume
158
Category
Article
ISSN
0921-4526

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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