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Nonadditivity of interbond interactions and the rotation barrier in ethane a preliminary investigation

✍ Scribed by G.F. Musso; V. Magnasco

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 284 KB
Volume: 23
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)89568-5

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✦ Synopsis

Additive (p&wise) and nonadditive contributions to the rotnrion barrier in cthane arc esplicit!y evaluated with ah-initio calcularions based on two approsimate separations ol the clcctron-nucleus potcnlial. Nonadditivc cffccts beyond three-body xc seen 10 bc negligible, ;I result which un bc wry useful Ibr applications IO larger molecules.

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