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- W1994111979 abstract "Resonant two-photon ionization (R2PI) and fluorescence spectra of the 1-naphthol·H2O and 1-naphthol-d1·D2O cluster are reported and interpreted with emphasis on intracomplex vibrational energy redistribution (IVR) and vibronic coupling. The analysis included an ab initio normal-coordinate calculation of both complexes at the 6-31G (d,p) level. In S1 ← S0 R2PI spectra, the intermolecular modes were found to be very weak; only one such S1 vibration was observed at 57 cm-1 (54 cm-1 for 1-naphthol-OD·D2O). At excitations less than 400 cm-1 above the S1← S0 origin, the fluorescence spectra retain a simple 1-naphthol-like pattern. At higher excess energies, the fluorescence exhibits complex structure due to emission from both relaxed and unrelaxed S1 vibrational states, showing efficient coupling through the hydrogen bond. This restricted IVR behavior changes to dissipative IVR at about 834 cm-1 above the S1 ← S0 origin. Exceptions to general IVR are observed. The S1 + 403 cm-1 level is a restricted IVR case, while the nearby S1 + 400 cm-1 level undergoes nearly dissipative IVR. On the other hand, a nearly “frozen” mode is observed at 553 cm-1 above the S1← S0 origin. By use of the ab initio vibrational analysis and lowest-order anharmonic coupling, the IVR-active vibrational “bath” states can be predicted, enabling tentative assignment of much of the relaxed fluorescence structure. Ion-dip spectroscopy shows that IVR in the electronic ground state may have a higher onset threshold than in the S1 by ≥130 cm-1. Exciting one quantum of the 57 cm-1 intermolecular mode results in a decreased S0 IVR threshold. The strong vibronic S1−S2 coupling earlier observed for vibrations at S1 + 410 and S1 + 414 cm-1 in free 1-naphthol was found to be partially inhibited in 1-naphthol·H2O but still significant in 1-naphthol-OD·D2O. This is attributed to harmonic mode mixing. In contrast, vibronic coupling becomes active in the S1 + 292 cm-1 level of 1-naphthol·H2O." @default.
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- W1994111979 date "1998-02-24" @default.
- W1994111979 modified "2023-10-12" @default.
- W1994111979 title "Vibrational-Energy Redistribution and Vibronic Coupling in 1-Naphthol·Water Complexes" @default.
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- W1994111979 doi "https://doi.org/10.1021/jp9720698" @default.
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