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Investigation of the electronic structure and spectroscopy of Jahn—Teller distorted C+60

✍ Scribed by Rajiv D. Bendale; John F. Stanton; Michael C. Zerner

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
307 KB
Volume
194
Category
Article
ISSN
0009-2614

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✦ Synopsis

The electronic structure and spectroscopy of C~-o is examined using the intermediate neglect of differential overlap (INDO) model. The ground state of the ion distorts from Ih symmetry to either Dsd, D3d or D2h symmetry. The present study reveals that the Dsd structure is the equilibrium structure with a Jahn-Teller stabilization energy of 8.1 kcal/mol and that the D3d structure is a cusp on the potential energy surface. We also find that fifteen equivalent D2h structures represent transition states for pseudorotation between the six equivalent Dsd structures, the pseudorotation barrier being 2.2 kcal/mol. We predict the electronic spectrum of C~o in Dsd and lh symmetry as well as the ionization spectrum of C6o, and compare these results with others.

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