MOLECULAR VIBRATIONS OF THE SMALLEST FULLERENE - C-20 DODECAHEDRON

Authors
CYVIN BN BRENDSDAL E BRUNVOLL J CYVIN SJ
Citation
Bn. Cyvin et al., MOLECULAR VIBRATIONS OF THE SMALLEST FULLERENE - C-20 DODECAHEDRON, Journal of molecular structure, 352, 1995, pp. 481-488
Citations number
44
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
352
Year of publication
1995
Pages
481 - 488
Database
ISI
SICI code
0022-2860(1995)352:<481:MVOTSF>2.0.ZU;2-U
Abstract
The smallest fullerene, C-20 in the structure of the regular dodecahed ron (symmetry I-h) is treated. The 36 Kekule structures are deduced. T he Huckel molecular orbital energies are re-derived. A normal coordina te analysis is performed and includes a set of predicted vibrational f requencies, which contain one single infrared-active frequency (840 cm (-1)). Mean amplitudes of vibration and perpendicular amplitude correc tion coefficients are reported.