The water dimer and its 11 deuterated isotopomers are investigated utilizing coupled cluster theory and experimental data as input for a perturbational determination of the isotopomer frequencies. Deuterium substitution reduces the H-bond stretching frequency by maximally 12cm1 from 143 to 131cm1, which makes a spectroscopic differentiation of H- and D-bonds difficult. However, utilizing the 132 frequencies obtained in this work, the identification of all isotopomers is straightforward. The CCSD(T)/CBS value of the binding energy De is 5.00kcalmol1. The binding energy D0 of the water dimer increases upon deuterium substitution from 3.28 to maximally 3.71kcalmol1 reflecting a decrease in the zero point energy contribution. The entropy values of the D-isotopomers increase from 73 to 77 entropy units in line with the general observation that a mass increase leads to larger entropies. All 12 isotopomers possess positive free binding energies at 80K and a reduced pressure of 110Pa, which means that they can be spectroscopically observed under these conditions.
Australian Journal of Chemistry – CSIRO Publishing
Published: Nov 26, 2013
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