C61H2 FULLEROID - AM1 COMPUTATIONAL STUDY

被引：1
|
作者：
SLANINA, Z
UHLIK, F
LEE, SL
ADAMOWICZ, L
机构：
[1] UNIV ARIZONA,DEPT CHEM,TUCSON,AZ 85721
[2] CHARLES UNIV,FAC SCI,PRAGUE 2,CZECH REPUBLIC
来源：
FULLERENE SCIENCE AND TECHNOLOGY | 1994年 / 2卷 / 01期
关键词：
D O I：
10.1080/15363839408011913
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The C61H2 fulleroid is treated by means of the AM1 quantum-chemical method. Full geometry optimization of its C2v structure is performed together 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.
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页码：13 / 24
页数：12
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