Vibrational spectra of methylstannane: A molecular force field and dipole moment derivatives from ab initio second-order Møller-Plesset calculations

Claude Pouchan (1) , Gaetane Lespes (2) , Alain Dargelos (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
2 LCABIE - Laboratoire de Chimie Analytique Bio-Inorganique et Environnement

We have predicted the vibrational spectra (frequencies and intensities) and the associated force field for methylstannane using basis sets of double ζ quality and a pseudopotential treatment for the tin. The calculations were performed by using HF and correlated wave functions via the second-order Møller-Plesset perturbation method. Agreement with experiment is good since most of significant coupling constants agree in sign and magnitude with the experimental data based on the HOFF assumptions. We believe our force field for methylstannane to be the most complete to date and compare it to the chemically similar force field for ethane and methylsilane. © 1988 American Chemical Society.

Domaines: Chimie théorique et/ou physique

Claude Pouchan, Gaetane Lespes, Alain Dargelos. Vibrational spectra of methylstannane: A molecular force field and dipole moment derivatives from ab initio second-order Møller-Plesset calculations. The Journal of physical chemistry, 1988, 92 (1), pp.28-33. ⟨hal-01598793⟩