Coulomb Distortion of Carbododecahedron C202+ View Full Text


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Article Info

DATE

2002-05

AUTHORS

N. A. Poklonskii, E. F. Kislyakov, O. N. Bubel', S. A. Vyrko

ABSTRACT

The electronic structure, geometry, and potential energy surface of the dication of carbododecahedron C202+ have been investigated by the PM3 semiempirical method of molecular orbitals. An analog of the Jahn–Teller dynamic effect for this system is revealed, caused by the repulsion of uncompensated positive charges on carbon atoms (Coulomb distortion). The D3 symmetry of the ground state of C202+ is predicted. The IR vibrational spectrum of the dication of carbododecahedron is calculated, the observation of which could confirm the predicted effect. Evaluational calculations of C20+• and C20 are also carried out. More... »

PAGES

323-327

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1023/a:1019714211588

DOI

http://dx.doi.org/10.1023/a:1019714211588

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1035977299


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