Structure and Dynamic Properties of Neutral and Ionized <math>SiH 5</math> and <math>Si2 H3</math>

Nota de FísicaPublicado

Structure and Dynamic Properties of Neutral and Ionized $<math>SiH _5</math>$ and $<math>Si_2 H_3</math>$

X.G. Gong

1996

Autores: X.G. Gong
Tipo: Nota de Física
Status: Publicado
Data de publicação: 1996
Descrição: The equilibrium structures and dynamical properties of neutral and ionized <math>SiH_5\,\!</math> and <math>Si_2 H _3\,\!</math> 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 <math>SiH_5^+\,\!</math> , we have clearly observed that <math>H_2\,\!</math> rotates about the <math>C_3\,\!</math> axis. In <math>Si_2H_3^+\,\!</math>, 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.
Ano: 1996
Número: CBPF-NF-031/96
Vínculo com tese: Não
Vínculo com bolsa: Não