THEORETICAL STUDY ON FERMI RESONANCE OF THE EXCESS PROTON VIBRATION IN BINARY CLUSTERS
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Ohio State UniversityAbstract:
In protonated binary clusters, location and magnitude of delocalization of the excess proton is shown to correlate to the difference of the proton affinities of the two components\textbf{316}, 249 (2007).}. Theoretical calculations on a series of protonated binary clusters have shown that Fermi resonance can occur in clusters containing amines. For examples, in (CH${_3}$)${_3}$N-H$^{+}$-X, the N-H$^{+}$ stretching frequency is high than the first overtone of N-H$^{+}$ bending modes. As the N-H$^{+}$ stretching frequency decreases by increasing the proton affinity of X, Fermi resonance inevitably shall occur. At least both N-H$^{+}$ bending modes seem to couple with the N-H$^{+}$ stretching mode; we performed multi-dimensional mode analyses to understand this coupling.
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Author Institution: Institute of Atomic and Molecular Sciences Academia Sinica, Taipei 10617, Taiwan; Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan
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