Variational calculation of the rovibrational spectrum of H2O using the coupled-rotor basis

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Abstract
We present rovibrational energies and transition intensities for H2O calculated at several levels of approximation, beginning with the adiabatic approximation (separating slow bending and rotation from fast stretching modes), then coupling the slow modes with the symmetric stretch, and culminating with the inclusion of all the couplings in the Hamiltonian. Evaluation of each approximation is made by comparing the results of the ab initio spectra to experiment. A space‐fixed rovibrational basis set is used for the variational calculations.