Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation


  • The authors thank Prof. J. Bowman for providing the potential-energy and dipole-moment routines, Prof. M. Johnson for providing experimental spectra, Dr. Anthony Dutoi for carefully reading the manuscript, and the Scientific Supercomputing Center Karlsruhe for generously providing computer time. H.D.M. acknowledges financial support by the DFG and O.V. is grateful to the European Union for financial support through the Marie Curie Program.


original image

Increasing the mass makes a mess: Partial or total deuteration of the protonated water dimer drastically alters its vibrations. Coupling between certain vibrational modes is strongly enhanced, whereas other modes are decoupled. Full-dimensional quantum-dynamics simulation and assignment of the IR spectrum of various isotopologues of the cation show the intricate dynamics of the smallest protonated water cluster.