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Article Dans Une Revue Journal of Chemical Physics Année : 2011

Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach

Résumé

Full dimensional multi-configuration time-dependent Hartree calculations of the zero point energy and the tunneling splitting of malonaldehyde using a recently published potential energy surface [Y.Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] are reported. The potential energy surface has been approximated by a modified version of the nmode representation and careful convergence check has been performed to ensure accurate results. The obtained value for the splitting (23.4 cm−1) is in acceptable agreement with the experimental value of 21.583 cm−1. The computed zero-point-energy is 14 670 cm−1 which is lower than previous results of Wang et al., but likely to be about 4 cm−1 too low because of shortcomings of the nmode representation of the potential. The energies reported in this abstract contain a correction to account for neglected vibrational angular momentum terms.
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hal-00601672 , version 1 (09-06-2021)

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Markus Schröder, Fabien Gatti, Hans-Dieter Meyer. Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach. Journal of Chemical Physics, 2011, 134, pp.234307. ⟨10.1063/1.3600343⟩. ⟨hal-00601672⟩
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