Rovibronic bands of the à 2B2 ← X̃2B1 transition of C6H5O and C6D5O detected with cavity ringdown absorption near 1.2 μm

Chi Wen Cheng, Henryk Witek, Yuan Pern Lee*

*Corresponding author for this work

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Abstract

We recorded several rovibronic bands of C6H5O and C6D5O in their à 2B2 ← X̃2B1 transitions in the range 1.14-1.31 μm with the cavity ringdown technique. While the electronic transition is forbidden, several vibronic bands are observed. By comparison of rovibronic contours of observed and simulated bands to determine their types of transition, and by consideration of vibrational wavenumbers of the upper state based on quantum-chemical calculations, we were able to provide vibronic assignments of observed bands and derive several experimental vibrational wavenumbers (given as v in unit of cm-1 in this paper) for the à 2B 2 state, namely, v12 =947, 13 =793, 14 =417, v 15 =964, v16 =866, v17 =723, 18 =680, and v19 =499 for C6H5O, and v12 =772, 13 =626, 14 =365, v15 =812, v17 =599, 18 =532, and v 19 =436 for C6D5O. Transitions involving vibrationally excited levels of 20 were also observed; 20 of the à state is greater by 50 cm-1 than the X̃ state of C6H 5O. A weak origin at 7681 cm-1 for the à ← X̃ transition of C6H5O (7661 cm-1 for C6D5O) with a c -type contour was observed. Observed isotopic ratios of vibrational wavenumbers for the à state of C 6H5O to those of C6D5O are in good agreement with the predictions from quantum-chemical calculations at the B3LYP/aug-cc-pVTZ level.

Original languageEnglish
Article number154307
JournalJournal of Chemical Physics
Volume129
Issue number15
DOIs
StatePublished - 31 Oct 2008

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