The vibrational spectrum of the water trimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 11,000 and 90 cm−1

Abstract The infrared spectrum of the water dimer trapped in solid neon has been recorded up to the visible by improving significantly the experimental technique used in a previous paper [Y. Bouteiller, J.P. Perchard, Chem. Phys. 305 (2004) 1]. A total of 22 intramolecular transitions of the proton donor (PD) and 23 of the proton acceptor (PA) are now identified and assigned on the basis of 16O/18O isotopic shifts and of realistic anharmonicity corrections. From an ab initio determination of the potential energy a perturbation-resonance treatment has been carried out for each polyad Pn, n = 2–8. Finally combinations of intra + intermolecular transitions were identified and assigned on the basis of calculated anharmonicity coefficients.

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