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Isotope effects in liquid water by infrared spectroscopy. II. Factor analysis of the temperature effect on H2O and D2O.

Some 500 infrared (IR) spectra of light and heavy waters were obtained between 29 and 93 degrees C in order to identify the species present in liquid water. Factor analysis of these gives two species for each type of water with their IR spectra and abundance curves. Using an orthogonalization procedure, we obtained the temperature factor limits of -22 and +118 degrees C (+/-5 degrees C) that we coined cold and hot factors, respectively. Within experimental error, these limits are the same for light and heavy waters. The spectra of the orthogonalized factors presented show a decrease of the OH (OD) stretch band integrated intensities of almost 36% from the cold to the hot factors. No "free" OH (OD) group is present or formed in the temperature ramp. This indicates that all water molecules in the bulk are made of an oxygen atom surrounded with four hydrogen atoms, two covalently bonded, and two hydrogen bonded. This is consistent with the previous study of mixtures of H(2)O and D(2)O [part I: J.-J. Max and C. Chapados, J. Chem. Phys. 116, 4626 (2002)]. To maintain the ordinary liquid within the limits of 0 and 100 degrees C at atmospheric pressure, a fraction of the cold and hot factors are necessary. With the spectra of the cold and hot factors and the abundance curves, one can generate the spectrum at any temperature between -22 and +118 degrees C of light and heavy liquid waters.