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Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation
Author(s) -
Vendrell Oriol,
Gatti Fabien,
Meyer HansDieter
Publication year - 2009
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200804646
Subject(s) - isotopologue , dimer , protonation , kinetic isotope effect , infrared , water dimer , chemistry , chemical physics , isotope , cluster (spacecraft) , infrared spectroscopy , coupling (piping) , molecular vibration , vibrational spectrum , molecular physics , computational chemistry , atomic physics , physics , ion , deuterium , molecule , hydrogen bond , materials science , quantum mechanics , organic chemistry , computer science , metallurgy , programming language
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.