The Lamb-dip technique was employed to record the rotational spectra of two isotopic species of silyl chloride, namely (28)SiH3Cl and (29)SiH3Cl, in order to investigate their hyperfine structure. High-accuracy quantum-chemical computations were employed to predict the hyperfine parameters involved and to support the experimental investigation. Analysis of the experimental spectra led to an improvement in the accuracy of the known spectroscopic constants as well as allowed us to determine additional spectroscopic parameters for the first time. Furthermore, the equilibrium structure of silyl chloride was reinvestigated using both theoretical and experimental data. The best theoretical and semi-experimental geometries were found to agree within their stated accuracy, leading to the following recommended structure: r(Cl–Si) = 2.046(1) Å, r(Si–H) = 1.469(1) Å, and ClSiH = 108.43(1) deg.
G. Cazzoli, C. Puzzarini, J. Gauss (2012). Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry. MOLECULAR PHYSICS, 110, 2359-2369 [10.1080/00268976.2012.680518].
Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry
CAZZOLI, GABRIELE;PUZZARINI, CRISTINA;
2012
Abstract
The Lamb-dip technique was employed to record the rotational spectra of two isotopic species of silyl chloride, namely (28)SiH3Cl and (29)SiH3Cl, in order to investigate their hyperfine structure. High-accuracy quantum-chemical computations were employed to predict the hyperfine parameters involved and to support the experimental investigation. Analysis of the experimental spectra led to an improvement in the accuracy of the known spectroscopic constants as well as allowed us to determine additional spectroscopic parameters for the first time. Furthermore, the equilibrium structure of silyl chloride was reinvestigated using both theoretical and experimental data. The best theoretical and semi-experimental geometries were found to agree within their stated accuracy, leading to the following recommended structure: r(Cl–Si) = 2.046(1) Å, r(Si–H) = 1.469(1) Å, and ClSiH = 108.43(1) deg.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
