Structures and Spectral Characteristics of Silylborane, Silylaluminum Hydride, Silylphosphine, and Silyl Mercaptan

Abstract

The vibrational frequencies of several silanes H₃SiX (X=BH₂, AlH₂, PH₂ and SH) are determined. The infrared and Raman spectra are plotted. Several scale procedures were use to improve the theoretical spectra. The geometric parameters in the planar, staggered and eclipsed structures of these species are fully optimized and compared with ab initio calculations. Basis set effects on the calculated structures are discussed. A few thermodynamic parameters, net atomic charges, dipole moment and energy are also computed.

Key Words:

• Vibrational frequencies
• geometry optimization
• ab initio
• silanes