Density functional theory investigation of the Si2H2 nonclassical and tetrahedron distorted structures

A density functional theory and a Gaussian ab initio computational study we re performed with target to explore the Si2H2 potential energy surface. Sta tionary points for various structural parameters of Si2H2 were located and their physical and chemical properties were completed. It was determined th at the density functional methods overestimate the stabilization energy for the H2SiSi isomer, but otherwise correctly describe the Si2H2 potential en ergy surface. Structure, energetic, vibrational, and rotational properties computed with the density functional theory methods are in good agreement w ith the experimental data for those isomers. (C) 1999 Elsevier Science B.V. All rights reserved.