MOLECULAR VIBRATIONS OF THE SMALLEST FULLERENE - C-20 DODECAHEDRON

被引：10

作者：

CYVIN, BN ^{[1
]}

BRENDSDAL, E ^{[1
]}

BRUNVOLL, J ^{[1
]}

CYVIN, SJ ^{[1
]}

机构：

[1] UNIV TRONDHEIM,DEPT CHEM PHYS,N-7034 TRONDHEIM,NORWAY

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1995年 / 352卷

关键词：

D O I：

10.1016/0022-2860(94)08509-G

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 smallest fullerene, C-20 in the structure of the regular dodecahedron (symmetry I-h) is treated. The 36 Kekule structures are deduced. The Huckel molecular orbital energies are re-derived. A normal coordinate analysis is performed and includes a set of predicted vibrational frequencies, which contain one single infrared-active frequency (840 cm(-1)). Mean amplitudes of vibration and perpendicular amplitude correction coefficients are reported.

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页码：481 / 488

页数：8

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