Accurate calculation of transition moment parameters for rovibrational bands from ab initio dipole and potential surfaces: Application to fundamental bands of the water molecule

摘要

Contact Transformations of the dipole moment operator of a triatomic molecule have been programmed with a systematic account of high-order contributions. Theoretical values of transition moment parameters for the fundamental bands of the water molecule have been computed from the molecular potential surface of Partridge and Schwenke and from ab initio dipole surfaces of Gabriel et al. using this algebraic method. These constants allow fast and straightforward calculation of rovibrational line intensities in a good agreement with observations.