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Intramolecular proton transfer in malonaldehyde: accurate multilayer multi-configurational time-dependent Hartree calculations.

Full-dimensional (multilayer) multi-configurational time-dependent Hartree calculations studying the intramolecular proton transfer in malonaldehyde based on a recent potential energy surface (PES) [Wang et al., J. Chem. Phys. 128, 224314 (2008)] are presented. The most accurate calculations yield a ground state tunneling splitting of 23.8 cm(-1) and a zero point energy of 14,678 cm(-1). Extensive convergence tests indicate an error margin of the quantum dynamics calculations for the tunneling splitting of about 0.2 cm(-1). These results are to be compared with the experimental value of the tunneling splitting of 21.58 cm(-1) and results of Monte Carlo calculations of Wang et al. on the same PES which yielded a zero point energy of 14,677.9 cm(-1) with statistical errors of 2-3 cm(-1) and a tunneling splitting of 21.6 cm(-1). The present data includes contributions resulting from the vibrational angular momenta to the tunneling splitting and the zero point energy of 0.2 cm(-1) and 2.4 cm(-1), respectively, which have been computed using a perturbative approach.