QUANTUM-CHEMICAL INVESTIGATION OF BUCKMINSTERFULLERENE AND RELATED CARBON CLUSTERS .1. THE ELECTRONIC-STRUCTURE AND UV SPECTRA OF BUCKMINSTERFULLERENE, AND OTHER C60 CAGES

被引：88

作者：

FENG, JK ^{[1
]}

LI, J ^{[1
]}

WANG, ZZ ^{[1
]}

ZERNER, MC ^{[1
]}

机构：

[1] UNIV FLORIDA,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1990年 / 37卷 / 04期

关键词：

D O I：

10.1002/qua.560370426

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 electronic structure of C60 cages are examined by use of the INDO and INDO/CI methods. The calculated spectrum of Buckminsterfullerene has one allowed low‐lying band at 27,300 cm−1, to be compared with an experimental value of 25,900 cm−1. These calculations suggest that other cage structures are not stable, or they are not ground state singlets. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：599 / 607

页数：9

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