STRUCTURE AND DYNAMIC PROPERTIES OF NEUTRAL AND IONIZED SIH5 AND SI2H3

The equilibrium structures and dynamical properties of neutral and ion ized SiH5, and Si2H3 have been studied using the ab initio molecular d ynamics method. The obtained equilibrium structures are in good agreem ent with other highly precise methods. In SiH5+, we have clearly obser ved that H-2 rotates about the C-3 axis. In Si2H3+, we have found that H atoms can interchange positions frequently and also the structure c hanges. The different dynamical behaviors of the Si-H and C-H molecule s has been addressed. (C) 1997 Published by Elsevier Science B.V.