Structure and dynamic properties of neutral and ionized SiH 5 and Si 2H 3

Abstract

The equilibrium structures and dynamical properties of neutral and ionized SiH 5 and Si 2H 3 have been studied using the ab initio molecular dynamics method. The obtained equilibrium structures are in 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 positions frequently and also the structure changes. The different dynamical behaviors of the SiH and CH molecules has been addressed.