| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577182 | Chemical Physics Letters | 2005 | 5 Pages |
Abstract
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.
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Authors
Didier Begue, Philippe Carbonniere, Vincenzo Barone, Claude Pouchan,