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.

Zeitschriftenaufsatz | Veröffentlicht| Englisch
 
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Autor/in
Coutinho-Neto, M. D.; Viel, A.; Manthe, UweUniBi
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.
Erscheinungsjahr
2004
Zeitschriftentitel
Journal of Chemical Physics
Band
121
Ausgabe
19
Seite(n)
9207-9210
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/1897102

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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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