The ground state tunneling splitting of malonaldehyde: accurate full dimensional quantum dynamics calculations |
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Authors: | Coutinho-Neto Maurício D Viel Alexandra Manthe Uwe |
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Institution: | Theoretische Chemie, TU München, Lichtenbergstr. 4, D-85747 Garching, Germany. |
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Abstract: | 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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