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- W1973409819 abstract "Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7±0.3cm−1 is obtained, and the vibrational ground state energy is found to be 15122±4cm−1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21±0.09cm−1 and the vibrational ground state energy to 14385±2cm−1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface." @default.
- W1973409819 created "2016-06-24" @default.
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- W1973409819 date "2007-01-12" @default.
- W1973409819 modified "2023-10-14" @default.
- W1973409819 title "The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination" @default.
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- W1973409819 doi "https://doi.org/10.1063/1.2406074" @default.
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