6533b7d8fe1ef96bd126adac
RESEARCH PRODUCT
Rotational spectra of isotopic species of silyl fluoride. Part II: theoretical and empirical equilibrium structure
J. GaussCristina PuzzariniGabriele Cazzolisubject
chemistry.chemical_compoundMaterials sciencechemistrySilylationOperator (physics)ExtrapolationPhysical chemistryPhysical and Theoretical ChemistryFluorideSpectroscopyAtomic and Molecular Physics and OpticsSpectral lineBasis setdescription
Abstract The equilibrium structure of silyl fluoride, SiH 3 F, has been reinvestigated using both theoretical and experimental data. With respect to the former, quantum-chemical calculations at the coupled-cluster level have been employed together with extrapolation to the basis set limit, consideration of higher excitations in the cluster operator, and inclusion of core correlation as well as relativistic corrections ( r (Si–F) = 1.5911 A, r (Si–H) = 1.4695 A, and ∠FSiH = 108.30°). A semi-experimental equilibrium structure has been determined based on the available rotational constants for the various isotopic species of silyl fluoride ( 28 SiH 3 F, 28 SiD 3 F, 29 SiH 3 F, 29 SiD 3 F, 30 SiH 3 F, 30 SiD 3 F, 28 SiH 2 DF, and 28 SiHD 2 F) together with computed vibrational corrections to the rotational constants ( r (Si–F) = 1.59048(6) A, r (Si–H) = 1.46948(9) A, and ∠FSiH = 108.304(9)°).
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-07-01 |