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Article Dans Une Revue Journal of Chemical Physics Année : 2004

The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations

Résumé

Benchmark calculations of the tunneling splitting in malonaldehyde using the full dimensional potential proposed by Yagi et al. [J. Chem. Phys. 115, 10647 (2001)] are reported. Two exact quantum dynamics methods are used: the multiconfigurational time-dependent Hartree (MCTDH) approach and the diffusion Monte Carlo based projection operator imaginary time spectral evolution (POITSE) method. A ground state tunneling splitting of 25.7±0.3 cm−125.7±0.3 cm−1 is calculated using POITSE. The MCTDH computation yields 25 cm−125 cm−1 converged to about 10% accuracy. These rigorous results are used to evaluate the accuracy of approximate dynamical approaches, e.g., the instanton theory.
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Dates et versions

hal-01118369 , version 1 (10-07-2017)

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Maurício D. Coutinho-Neto, Alexandra Viel, Uwe Manthe. The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics, 2004, 121 (19), pp.9207-9210. ⟨10.1063/1.1814356⟩. ⟨hal-01118369⟩

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