An ab initio study on stability of three isomers of C20

被引：0

作者：

Zhang, G ^{[1
]}

Zhang, MY ^{[1
]}

Sun, CC ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2005年 / 26卷 / 06期

关键词：

ab initio; density function; orbital multi-center character; tension; stability;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Three isomers of C-20, bowl, cage, and ring, were investigated by using the HF, B3LYP, MP2, QCISD methods at 6-31G and 6-31G" level to obtain the optimized geometries and the order of their stability was as follows: Ring > Bowl > Cage. The calculated results show that the molecular orbital has multi-center characters and the electronic delocalization is favourable for bonding between atoms and can avoid the strong tension. This is the reason that the isomer of cage can exit stably though it breaks "isolated pentagon rule".

引用

页码：1126 / 1129

页数：4

共 15 条

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