碳氧和氮氧团簇结构及分解机理的理论分析-theoretical analysis of the structure and decomposition mechanism of carbon-oxygen and nitrogen-oxygen clusters.docxVIP

ABSTRACT ABSTRACT II II 1. C3O3 clusters have been computed at HF/6-31G(d) level, two equilibrium geometries were identified, one transition state of dissociation reaction of C3O3 clusters was also found, and the dissociation mechanism was also studied. Sixteen and thirty equilibrium geometries were identified of C4O4 and C5O5 were identified by B3LYP/6-31G(d)，BB1K/6-31G(d)，MPWB1K/6-31G(d) levels, the transition states of M16 obtained more attention for C4O4 cluster (P6) was the dissociation products of M16, two transition states of P6 were also found. Twenty-eight equilibrium geometries of