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

Maurı́cio D. Coutinho-Neto | Zendy; Alexandra Viel | Zendy; Uwe Manthe | Zendy

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

Author(s) -

Maurı́cio D. Coutinho-Neto,

Alexandra Viel,

Uwe Manthe

Publication year - 2004

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1814356

Subject(s) - imaginary time , instanton , hartree , quantum tunnelling , diffusion monte carlo , ground state , quantum dynamics , physics , statistical physics , quantum monte carlo , quantum , quantum mechanics , computation , monte carlo method , mathematics , hybrid monte carlo , algorithm , statistics , markov chain monte carlo , supersymmetric quantum mechanics

Benchmark calculations of the tunneling splitting in malonaldehyde using the full dimensional potential proposed by Yagi et al. 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(-1) is calculated using POITSE. The MCTDH computation yields 25 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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