Accurate empirical rovibrational energies and transitions of H216O

Several significant improvements are proposed to the computational molecular spectroscopy protocol MARVEL (Measured Active Rotational–Vibrational Energy Levels), facilitating the inversion of a large set of measured rovibrational transitions to energy levels.

Rovibrational energy levels of the F−(H2O) and F−(D2O) complexes

A new accurate 6D PES is determined obtained from CCSD(T)-F12 calculations including two dissociation channels (HF + OH− and F− + H2O). A novel way is developed to use complex coordinates in variational nuclear motion computations. The rovibrational energies of F−(H2O) (the complete set up to 3700 cm−1) and F−(D2O) have been computed. The tunneling splittings describing the two complexes are obtained.