Journal of Chemical Physics, Vol.113, No.21, 9766-9771, 2000
Accurate partition function and thermodynamic data for water
The partition function, Q, of (H2O)-O-16 is calculated by explicit summation of about 10 500 experimental vibration-rotation energy levels and very high accuracy estimates are obtained for the specific heat capacity (C-p), the Gibbs enthalpy function (gef), the Helmholtz function (hcf) and the entropy (S) of gas phase water as a function of temperature. For temperatures above 600 K it is necessary to augment the sum with theoretical estimates of the energy levels. These are obtained from high accuracy variational calculations which are extended to dissociation using a model for rotational levels based on a Pade approximant. Estimates for the partition function and other thermodynamic quantities are obtained for temperatures up to 6000 K and temperature dependent error bars presented. All estimates are highly accurate with the exception of C-p for T > 5000 K, for which further work is required.