An ab initio investigation of the lowest potential energy surface of disiloxane

Abstract

In a recent study, Nicholas and co-workers used extended basis sets and electron correlation to examine disiloxane. They studied two C 2v structures and an intermediate structure with an Si-O-Si bond angle of 180 o . This study continues the previous work and examines more of the potential energy surface. In particular, the potential surface is examined by fixing two H-Si-O-Si dihedral angles and allowing all other internal coordinates to optimize. Each optimization is performed at the Hartree-Fock level with the 6-31G(D) basis set (HF/6-31G(D)) and using second order Moller-Plesset perturbation theory with both the 6-31G(D) and 6-311G(D,P) basis sets (MP2/6-31 G(D) and MP2/6-311 G(D,P), respectively)