Ab initio study of geometrical structures of SiH3-XHn silanes

Geometries, frequencies and energetics of tetrahedral-like (classical) and inverted forms of several silanes SiH3-XHn (X = Be, Mg, B, Al, N, P and S), where n is 1 or 2 depending on the X atom, were determined using ab initio wavefunction and DFT methods, and several basis sets including polarization and diffuse functions. Vibrational harmonic frequencies are also discussed and compared with experimental data where available. The error in the calculated frequencies is analyzed and reduced by using scaling formulas. (C) 2000 Elsevier Science B.V. All rights reserved.