PHYS 689 |
We have recorded rovibronic bands of C6H5O and C6D5O in their A2B2 <- X 2B2 transitions in the range 1.15-1.32 micrometer with the cavity ringdown technique. By comparison of simulated rovibronic contours and vibrational wavenumbers based on quantum-chemical calculations, we derived vibrational wavenumbers of the A 2B2 state, namely v12 = 948, v13 = 792, v14 = 417, v15 = 928, v16 = 867, v17 = 723, v18 = 680, and v19 = 499 cm-1 for C6H5O, and v12 = 772, v13 = 626, v14 = 365, v15 = 811, v17 = 599, v18 = 532, and v19 = 401 cm-1 for C6D5O, in good agreement with predictions from quantum-chemical calculations at the UB3LYP/aug-cc-PVDZ level.. Transitions involving vibrationally excited levels of v20 were also observed. A weak origin at 7681 cm-1 for the A <- X transition of C6H5O (7661 cm-1 for C6D5O) with c-type contour was also observed. |
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Electronic Structure and Reaction Dynamics of Open-shell Species
8:00 AM-12:00 PM, Thursday, April 10, 2008 Morial Convention Center -- Rm. 345, Oral
Division of Physical Chemistry |