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

Abstract

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.