Summary
Ab initio calculations have been performed to study on the molecular structures and the vibrational levels of the low-lying ionic states (2A2 and2B1) of furan. The equilibrium molecular structures and vibrational modes of these states are presented. The theoretical ionization intensity curves including the vibrational structures of the low-lying two ionic states are also presented and compared with the photoelectron spectrum. A number of new assignments of the photoelectron spectra are proposed.
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Takeshita, K., Yamamoto, Y. A theoretical study on the ionization of furan with analysis of vibrational structure of the photoelectron spectra. Theoret. Chim. Acta 92, 199–210 (1995). https://doi.org/10.1007/BF01125946
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DOI: https://doi.org/10.1007/BF01125946