Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field

Didier Bégué (1) , Philippe Carbonnière (1) , V. Barone , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Fundamental frequencies of SiH2F2 and their isotopic shifts are computed using a hybrid quartic potential in which CCSD(T)/cc-pVTZ equilibrium values and harmonic wave-numbers are coupled to B3LYP/6-31+G** anharmonic terms in the framework of a variational treatment working in several spectral ranges. The mean-square deviation between our computed values and the most reliable experimental data are only 0.8% (SiH2F2) and 0.6% (SiD2F2). Calculation of both overtones and combination bands in the medium infrared region suggests a new assignment of some observed bands. © 2005 Elsevier B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan. Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field. Chemical Physics Letters, 2005, 415 (1-3), pp.25-29. ⟨10.1016/j.cplett.2005.08.053⟩. ⟨hal-01598745⟩