Parity Alternation of Silicon-doped Ternary Cationic Clusters HC_nSi_2~+(n=1～9)

• 作 者: 齐嘉媛 朱焕焕 黄昕
• 机 构: Department of Chemistry,College of Chemistry and Chemical Engineering Fuzhou University,Fujian Provi
• 出 处: 结构化学
• 发表日期: 2014年07期
• 关键词: isomers fragmentation parity affinity chains proton cationic charges dissociatio

Systematic study on the electronic/geometrical structures and the parity alternation effect of silicon-doped ternary cationic clusters HC+nSi2(n = 1~9) have been carried out at the coupled cluster level. The ground-state(G-S) isomers of the clusters have been defined. The Cn chains of the G-S isomers display polyacetylene-like structures. The even-n cations are more stable than the odd-n ones. Such a trend of even/odd alternation has been elaborated based on concepts of the bond character, atomic charge, incremental binding energy, ionization potential, proton affinity and fragmentation energies of the systems. The findings accord with the relative intensities of HCnSi+2 species recorded in the related mass spectrometric experiments.

Systematic study on the electronic / geometrical structures and the parity alternation effect of silicon-doped ternary cationic clusters HC + nSi2 (n = 1-9) have been carried out at the coupled cluster level. The ground-state (GS) isomers of the The Cn chains of the GS isomers display polyacetylene-like structures. The even-n cations are more stable than the odd-n ones. Such a trend of even / odd alternation has been elaborated based on concepts of the bond character, atomic charge, incremental binding energy, ionization potential, proton affinity and fragmentation energies of the systems. The findings accord with the relative intensities of HCnSi + 2 species recorded in the related mass spectrometric experiments.