## Abstract

Ab initio calculation has been applied to calculate the dissociated pathways of small carbon clusters. Linear C_{3}, C_{4}, C_{5} and C_{6} and their transition states were optimized at MP2/6-31G * level, and their vibration frequencies were also calculated and analyzed. Based on the calculations, the energy barriers of the clusters were computed and their microcanonical decomposition rates of different dissociation pathways were estimated by RRKM theory, and the result shows that the small carbon clusters tend to dissociate to the fragments with closer sizes.

Original language | English |
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Pages (from-to) | 609 |

Number of pages | 1 |

Journal | Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities |

Volume | 22 |

Issue number | 4 |

State | Published - Apr 2001 |

## Keywords

- C clusters(n=3′6)
- Dissociation
- RRKM theory
- Rate constant

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