Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
摘要：
The infrared absorption spectrum of the protonated water dimer(H5O2+)is simulated in full dimensionality (15 dimensional) in the spectral range of0–4000cm1. The calculations are performed using the multiconfiguration time-dependent Hartree (MCTDH) method for propagation of wavepackets. All the fundamentals and several overtones of the vibrational motion are computed. The spectrum ofH5O2+is shaped to a large extent by couplings of the proton-transfer motion to large amplitude fluxional motions of the water molecules, water bending and water-water stretch motions. These couplings are identified and discussed, and the corresponding spectral lines are assigned. The large couplings featured byH5O2+do not hinder, however, to describe the coupled vibrational motion by well defined simple types of vibration (stretching, bending; etc.) based on well defined modes of vibration, in terms of which the spectral lines are assigned. Comparison of our results to recent experiments and calculations on the system is given. The reportedMCTDHIR spectrum is in very good agreement to the recently measured spectrum byHammeret al.[J. Chem. Phys.122,244301(2005)].
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DOI：
10.1063/1.2787596
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年份：
2007
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