摘要：

The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range between 0 and 4000 cm-1. The calculations are performed using the Multiconfiguration Time-Dependent Hartree (MCTDH) method for propagation of wavepackets. The use of curvilinear coordinates is crucial for the adequate treatment of strong anharmonicities and large-amplitude torsions of the cation. An exact kinetic energy operator is used and the potential energy surface employed is that of Huang et al. [JCP, 122,044308,(2005)]. Strong couplings between the proton-transfer and other modes are identified, and their role in the spectrum is discussed.

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