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Session O8 - Molecular Clusters: From Dimers to the Condensed Phase III.
MIXED session, Thursday afternoon, March 20
Room 4202B, Conv. Center

[O8.06] Structure and Dynamic Properties of Neutral and Ionized SiH_5 and Si_2H_3

X.G Gong (Institute of Solid State Physics, Chinese Academy of Sceinces, 230031-Hefei, China; Centro Brasileiro de Pesquisas Fisicas, Rua Dr. Xavier Sigaud,150-Urca RJ, Brazil), D. Guenzburger, E.B. Saitovitch (Centro Brasileiro de Pesquisas Fisicas, Rua Dr. Xavier Sigaud,150-Urca RJ, Brazil)

The equilibrium structures and dynamical properties of neutral and ionized SiH_5 and Si_2H_3 have been studied by using ab-initio molecular-dynamics method. The obtained equilibrium structures are in very good agreement with other highly precise methods. In SiH_5^+, we have clearly observed that H_2 rotates about the C_3 axis. In Si_2H_3^+, we have found that H atoms can interchange the positions frequently and also the structure changes. The different dynamical behavior for Si-H and C-H molecules has been addressed.

Part O of program listing