Papers with the following subject areas are suitable for publication in the Journal of Quantitative Spectroscopy and Radiative Transfer:
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We present new results for the water dimer equilibrium constant Kp(T) in the range 190−390 K, using a flexible potential energy surface fitted to spectroscopical data. The increased numerical complexity due to explicit consideration of the monomer vibrations is handled via an adiabatic (6 + 6)d decoupling between intra- and intermolecular modes. The convergence of the canonical partition function of the dimer is ensured by computing all energy levels up to dissociation for total angular momentum values J = 0−5 and using an extrapolation scheme to higher values. The newly calculated values for Kp(T) are in very good agreement with available experimental data at room temperature. At higher temperatures, an analysis of the convergence of the partition function reveals that quasi-bound states are likely to contribute to the equilibrium constant. Additional thermodynamical quantities (ΔG, ΔH, ΔS, and Cp) have also been determined and fit to quadratic expressions a + bT + cT2.
