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Jahn-teller distortions in XH4+ radical cations (X = Si, Ge, Sn). an ab initio CI study

✍ Scribed by Rosa Caballol; Joan Antoni Catalá; Josep M. Problet

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 579 KB
Volume: 130
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80469-9

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✦ Synopsis

The Jahn-Teller effect in X& radical cations (X = Si, Ge, Sn) has been studied by ab initio CI calculations, using pseudopotentials.

These cations undergo important distortions to Czv and C sv symmetries, from both structural and energetic points of view. Czv and Csv structures lie very close in energy in the stannane cation, the Czv geometry being slightly more stable, while the energy gap between both geometries is more significant in the sllane and germane cations.