Citation:
QI Jia-Yuan, ZHU Huan-Huan, HUANG Xin. Parity Alternation of Silicon-doped Ternary Cationic Clusters HCnSi2+(n=1~9)[J]. Chinese Journal of Structural Chemistry,
2014, 33(7): 959-970.
Parity Alternation of Silicon-doped Ternary Cationic Clusters HCnSi2+(n=1~9)
摘要:
Systematic study on the electronic/geometrical structures and the parity alternation effect of silicon-doped ternary cationic clusters HCnSi2+(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 HCnSi2+ species recorded in the related mass spectrometric experiments.
English
Parity Alternation of Silicon-doped Ternary Cationic Clusters HCnSi2+(n=1~9)
Abstract:
Systematic study on the electronic/geometrical structures and the parity alternation effect of silicon-doped ternary cationic clusters HCnSi2+(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 HCnSi2+ species recorded in the related mass spectrometric experiments.
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