LIF spectroscopy of a 1Σ species containing Si: Linear SiOSi?
Fukushima, Masaru
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https://hdl.handle.net/2142/100697
Description
Title
LIF spectroscopy of a 1Σ species containing Si: Linear SiOSi?
Author(s)
Fukushima, Masaru
Contributor(s)
Ishiwata, Takashi
Issue Date
2018-06-18
Keyword(s)
Radicals
Abstract
In our past SiCN investigationa , we found unknown bands with 1Σ – 1Σ rotational structure in the laser induced fluorescence ( LIF ) excitation spectrum of SiCN. From the rotational constants, the spectral species may possibly be attributed to SiOSi. Although the most stable geometry of the ground electronic state is reported to be cyclic structureb , our CCSD(T) calculation with arg-cc-pCVTZ indicates the linear geometry, 1Σ + g , lying ∼2,000 cm−1 above it. The potential energy surface calculated is very strange, and it indicates a barrier between the two geometries, ∼10,000 cm−1 from the bottom. The dispersed fluorescence ( DF ) spectra from the single vibronic levels have fairly long progressions with very harmonic structure, but no hot-band structure. More precise computational works are underway, and we will discuss the assignment of the spectral species in this talk.
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