Different isotopic species of sylil fluoride, namely 28SiH3F, 29SiH3F, and 30SiH3F, have been investigated by means of rotational spectroscopy. In particular, the Lamb-dip technique has been employed for either resolving the hyperfine structure (hfs) of rotational lines, which is mostly due to the fluorine nucleus, or retrieving accurate transition frequencies. The experimental determination has been supported by highly accurate quantum-chemical calculations of the hyperfine parameters involved, providing reliable values for those parameters experimentally non-determinable. Furthermore, the combination of experimental ground-state rotational constants for different isotopic species with the corresponding calculated vibrational corrections has been considered to determine the equilibrium structure. This evaluation has been supplemented by pure ab initio determinations. More precisely, taking the coupled-cluster singles and doubles (CCSD) level augmented by a perturbative treatment of triple excitations (CCSD(T)) as starting point, extrapolation techniques as well as the inclusion of minor contributions, such as core-correlation effects and higher-excitations, have been considered for obtaining highly accurate results.

Silyl fluoride: Lamb-dip spectra and equilibrium structure

PUZZARINI, CRISTINA;CAZZOLI, GABRIELE;
2009

Abstract

Different isotopic species of sylil fluoride, namely 28SiH3F, 29SiH3F, and 30SiH3F, have been investigated by means of rotational spectroscopy. In particular, the Lamb-dip technique has been employed for either resolving the hyperfine structure (hfs) of rotational lines, which is mostly due to the fluorine nucleus, or retrieving accurate transition frequencies. The experimental determination has been supported by highly accurate quantum-chemical calculations of the hyperfine parameters involved, providing reliable values for those parameters experimentally non-determinable. Furthermore, the combination of experimental ground-state rotational constants for different isotopic species with the corresponding calculated vibrational corrections has been considered to determine the equilibrium structure. This evaluation has been supplemented by pure ab initio determinations. More precisely, taking the coupled-cluster singles and doubles (CCSD) level augmented by a perturbative treatment of triple excitations (CCSD(T)) as starting point, extrapolation techniques as well as the inclusion of minor contributions, such as core-correlation effects and higher-excitations, have been considered for obtaining highly accurate results.
64th OSU International Symposium on Molecular Spectroscopy. June 22-26, 2009.
277
277
C. Puzzarini; G. Cazzoli; J. Gauss
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/85382
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