An Ab Initio Study on Stability of Three Isomers of C20

Abstract

Abstract: Three isomers of C₂₀, 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".

Key words: Ab initio, Density function, Orbital multi-center character, Tension, Stability

CLC Number:

O641

TrendMD:

ZHANG Guo, ZHANG Ming-Yu, SUN Chia-Chong. An Ab Initio Study on Stability of Three Isomers of C₂₀[J]. Chem. J. Chinese Universities, 2005, 26(6): 1126.

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An Ab Initio Study on Stability of Three Isomers of C₂₀

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