Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
Full dimensional multi-configuration time-dependent Hartree calculations of the zero point energy and the tunneling splitting of malonaldehyde using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] are re...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
17 June 2011
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| In: |
The journal of chemical physics
Year: 2011, Jahrgang: 134, Heft: 23, Pages: 1-10 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3600343 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.3600343 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.3600343 
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| Verfasserangaben: | Markus Schröder, Fabien Gatti, and Hans-Dieter Meyer |
MARC
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| 245 | 1 | 0 | |a Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach |c Markus Schröder, Fabien Gatti, and Hans-Dieter Meyer |
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| 520 | |a Full dimensional multi-configuration time-dependent Hartree calculations of the zero point energy and the tunneling splitting of malonaldehyde using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] are reported. The potential energy surface has been approximated by a modified version of the n-mode representation and careful convergence check has been performed to ensure accurate results. The obtained value for the splitting (23.4 cm−1) is in acceptable agreement with the experimental value of 21.583 cm−1. The computed zero-point-energy is 14 670 cm−1 which is lower than previous results of Wang et al., but likely to be about 4 cm−1 too low because of shortcomings of the n-mode representation of the potential. The energies reported in this abstract contain a correction to account for neglected vibrational angular momentum terms. | ||
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