Raman and infrared vibrational spectra, normal coordinate analysis and Ab Initio calculations of 1,1,2,2-Tetrachlorodisilane and Ab initio Calculations of hexachlorodisilane

摘要

The infrared and Ramna vibration spectra of 1,1,2,2-tetrachlorodisilane (Cl_2HsiSiHCl_2) and its d_2-isotopomer Cl_2DsiSiDCl_2 were measured and assigned with the aid of normal coordinate analyses and also ab initio RHF Geometry optimizations and harmonic wavenumber calculations using the GAMESS quantum chemistry software. The calculations were performed employing pseudopotentials for the core electrons of the heavy atoms and a Valence double zeta basis with polarization functions on all atoms. The spectra clearly prove the simultaneous Existence of the gauche and the anti conformer in the gas and the liquid phase.