Rotational spectra of isotopic species of silyl fluoride. Part II: Theoretical and semi-experimental equilibrium structure |
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Authors: | Cristina Puzzarini Gabriele Cazzoli |
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Institution: | a Dipartimento di Chimica “G. Ciamician”, Università degli Studi di Bologna, Via Selmi 2, I-40126 Bologna, Italy b Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany |
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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)°). |
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Keywords: | Silyl fluoride Equilibrium structure Quantum-chemical calculations Anharmonic force field |
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