They correspond to the z-component of the dipole moment (the polarization is aligned with one of the hydronium hydrogen bonds), since this is the component responsible for the largest response of the core O–H stretch modes. The spectra obtained in this way are shown in Fig. Here, we take a different approach and deconstruct the formation of this band by first freezing all modes of the Eigen cation, except those of the hydronium core, to their expectation values, and then by successively bringing back the environment.
used VSCF/VCI calculations involving the hydronium core modes, O–O stretch and O–H bending modes to identify states contributing to the broadening. In the theoretical part of their work, Duong et al. 11 found that this band is characterized by many highly entangled eigenstates in terms of normal-mode excitations. While studying the broad O–H stretch peak, Duong et al. For example, the IR spectrum of the Zundel cation ( \(\): This feature carries most of the IR intensity related to the coupled motions of the central proton stretching modes. The transfer of a hydrated proton between water molecules in an aqueous solution is accompanied by the large-scale structural reorganization of the environment as the proton relocates, giving rise to the Grotthus mechanism 1.ĭue to the complexity of the liquid phase, the infrared (IR) spectroscopy of protonated water clusters in the gas phase opens a unique window to characterize and understand the elusive structural dynamics of these species.
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