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DETECTION OF TWO ISOMERS OF THE CYANOVINYL RADICAL: $H_{2}CCCN$ AND CHCHCN BY FTMW SPECTROSCOPY

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/19874

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Title: DETECTION OF TWO ISOMERS OF THE CYANOVINYL RADICAL: $H_{2}CCCN$ AND CHCHCN BY FTMW SPECTROSCOPY
Creators: Tang, Jian; Seiki, K.; Sumiyoshi, Yoshihiro; Endo, Yasuki; Ohshima, Yasuhiro
Issue Date: 2000
Abstract: The cyanovinyl radical has been proposed to play important roles in the interstellar chemistry of neutral-neutral reactions and the combustion chemistry of heavy fuels. However, no spectroscopic study was available before. We have observed two isomers of this carbon chain from: $H_{2}CCCN$ and CHCHCN in their $X^{2}A^{\prime}$ states with a Fourier transform microwave spectrometer, generating them in a pulsed-discharge nozzle with the $CH_{3}CN/Ar$ or $CH_{2}CHCN/Ar$ gas mixtures. The rotational constants from the observation are in good agreement with the values from ab initio calculations (RCCSD(T)/cc-PVTZ) by one percent. The observed spectra of both isomers showed very complicated patterns due to the comparable order of magnitude for the spin-rotation interaction and the nuclear hyperfine interactions from the three nuclei H and N, which made the traditional way of assignment incapable. An approach of maximizing a cross-correlation between experimental and simulated spectra has been applied to the assignment of the massing spectra. Result and progress will be presented.
URI: http://hdl.handle.net/1811/19874
Other Identifiers: 2000-TF-09
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