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Full dimensional (15D) quantum-dynamical simulation of the protonated water-dimer II: infrared spectrum and vibrational dynamics
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range 0-4000 cm-1. The calculations are performed u…
Full dimensional (15D) quantum-dynamical simulation of the protonated water-dimer I: Hamiltonian setup and analysis of the ground vibrational state
Oriol Vendrell, Fabien Gatti, David Lauvergnat +1
Quantum-dynamical full-dimensional (15D) calculations are reported for the protonated water dimer (H5O2+) using the multiconfiguration time-dependent Hartree (MCTDH) method. The dy…
Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
The dynamics and infrared absorption spectrum of the protonated water dimer are reported by full quantum simulation. Strong couplings between the spectroscopically active proton-tr…