Intermolecular vibrations of phenolñ(H 2 O) 3 and d 1 -phenolñ(D 2 O) 3 in the S 0 and S 1 states

Content Provider	Semantic Scholar
Author	Leutwyler, Samuel
Copyright Year	2013
Abstract	We report a combined spectroscopic and theoretical investigation of the intermolecular vibrations of supersonic jet-cooled phenol •~H2O!3 and d1-phenol •~D2O!3 in the S0 and S1 electronic states. Two-color resonant two-photon ionization combined with time-of-flight mass spectrometry and dispersed fluorescence emission spectroscopy provided mass-selective vibronic spectra of both isotopomers in both electronic states. In the S0 state, eleven low-frequency intermolecular modes were observed for phenol •~H2O!3, and seven for the D isotopomer. For the S1 state, several intermolecular vibrational excitations were observed in addition to those previously reported. Ab initio calculations of the cyclic homodromic isomer of phenol •~H2O!3 were performed at the Hartree–Fock level. Calculations for the eight possible conformers differing in the position of the ‘‘free’’ O–H bonds with respect to the almost planar H-bonded ring predict that the ‘‘up–down– up–down’’ conformer is differentially most stable. The calculated structure, rotational constants, normal-mode eigenvectors, and harmonic frequencies are reported. Combination of theory and experiment allowed an analysis and interpretation of the experimental S0 state vibrational frequencies and isotope shifts. © 1995 American Institute of Physics.
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Alternate Webpage(s)	http://www.unige.ch/sciences/chifi/publis/refs_pdf/ref01173.pdf
Language	English
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Resource Type	Article