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

Coutinho-Neto MD, Viel A, Manthe U (2004)
Journal of Chemical Physics 121(19): 9207-9210.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
Benchmark calculations of the tunneling splitting in malonaldehyde using the full dimensional potential proposed by Yagi [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(-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. (C) 2004 American Institute of Physics. (C) 2004 American Institute of Physics.
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Zeitschriftentitel
Journal of Chemical Physics
Band
121
Zeitschriftennummer
19
Seite
9207-9210
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Coutinho-Neto MD, Viel A, Manthe U. The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics. 2004;121(19):9207-9210.
Coutinho-Neto, M. D., Viel, A., & Manthe, U. (2004). The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics, 121(19), 9207-9210. doi:10.1063/1.1814356
Coutinho-Neto, M. D., Viel, A., and Manthe, U. (2004). The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics 121, 9207-9210.
Coutinho-Neto, M.D., Viel, A., & Manthe, U., 2004. The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics, 121(19), p 9207-9210.
M.D. Coutinho-Neto, A. Viel, and U. Manthe, “The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations”, Journal of Chemical Physics, vol. 121, 2004, pp. 9207-9210.
Coutinho-Neto, M.D., Viel, A., Manthe, U.: The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics. 121, 9207-9210 (2004).
Coutinho-Neto, M. D., Viel, A., and Manthe, Uwe. “The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations”. Journal of Chemical Physics 121.19 (2004): 9207-9210.

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