C61H2 FULLEROID - AM1 COMPUTATIONAL STUDY

Authors
SLANINA Z UHLIK F LEE SL ADAMOWICZ L
Citation
Z. Slanina et al., C61H2 FULLEROID - AM1 COMPUTATIONAL STUDY, Fullerene science and technology, 2(1), 1994, pp. 13-24
Citations number
24
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical","Material Science
Journal title
Fullerene science and technology → ACNP
ISSN journal
1064122X
Volume
2
Issue
1
Year of publication
1994
Pages
13 - 24
Database
ISI
SICI code
1064-122X(1994)2:1<13:CF-ACS>2.0.ZU;2-B
Abstract
The C61H2 fulleroid is treated by means of the AM1 quantum-chemical me thod. Full geometry optimization of its C2v structure is performed tog ether with vibrational harmonic analysis. The computed length of the C -C bond between two cage-hexagons bridged by the tetrahedral C atom is 1.579 angstrom. Vibrational frequencies and their IR intensities are reported.