The equilibrium structure of silyl fluoride, SiH3F, 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 Å, r(Si–H) = 1.4695 Å, 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 (28SiH3F, 28SiD3F, 29SiH3F, 29SiD3F, 30SiH3F, 30SiD3F, 28SiH2DF, and 28SiHD2F) together with computed vibrational corrections to the rotational constants (r(Si–F) = 1.59048(6) Å, r(Si–H) = 1.46948(9) Å, and FSiH = 108.304(9)°).

Rotational spectra of isotopic species of silyl fluoride. Part II: theoretical and empirical equilibrium structure

PUZZARINI, CRISTINA;CAZZOLI, GABRIELE;
2010

Abstract

The equilibrium structure of silyl fluoride, SiH3F, 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 Å, r(Si–H) = 1.4695 Å, 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 (28SiH3F, 28SiD3F, 29SiH3F, 29SiD3F, 30SiH3F, 30SiD3F, 28SiH2DF, and 28SiHD2F) together with computed vibrational corrections to the rotational constants (r(Si–F) = 1.59048(6) Å, r(Si–H) = 1.46948(9) Å, and FSiH = 108.304(9)°).
C. Puzzarini; G. Cazzoli; J. Gauss
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/98731
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