A study to investigate the vibrational mode coupling in the protonated water dimer was presented. It was observed that the two sets of calculations gave different results only for the fundamental of the proton asymmetric stretch, with the VCI value 24% lower than the FC 4D results. It was concluded that only the asymmetric stretch is strongly coupled to other vibrations outside the fragment subspace and its frequency cannot be calculated accurately with the 4D model.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry