The DOI matches its Crossref record; 16 of the 16 references it cites were found in a registry or an index.
Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model Hamiltonian
Abstract
The molecular dynamics of pyrazine after excitation to the S2 electronic state is investigated using the S2 absorption spectrum as a benchmark. We first present a realistic model Hamiltonian including all 24 vibrational modes of the pyrazine molecule. Using this model, we determined the potential energy surfaces of the lowest two excited states, S1 and S2, which are strongly coupled to each other. We then treated the nuclear motion of all 24 vibrational modes using the multiconfiguration time-dependent Hartree (MCTDH) wave packet propagation method. This method obtains results of good accuracy with acceptable computational effort for such a large system. The calculated spectrum is in good agreement with the experimental one. Furthermore, our results shed light on the role of the 20 modes which are only weakly coupled to the system, and demonstrate that essential physical features, such as symmetries, have to be considered when one wants to treat the molecular dynamics of pyrazine realistically.
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Cites
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The multi-configurational time-dependent Hartree approach
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Self-citationManthe, U., Meyer, H.-D., & Cederbaum, L. S. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463007 · Cited by 998
Self-citationMultimode molecular dynamics beyond the Born-Oppenheimer approximation
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Self-citationElectronic states of azabenzenes and azanaphthalenes: A revised and extended critical review
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Self-citationWoywod, C., Domcke, W., Sobolewski, A. L., & Werner, H.-J. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466618 · Cited by 222
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Isomerization Through Conical Intersections
Levine, B. G., & Martínez, T. J. (2007) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.57.032905.104612 · Cited by 873
From Quantum to Classical Molecular Dynamics: Reduced Models and Numerical Analysis
Lubich, C. (2008) · Zurich Lectures in Advanced Mathematics · doi:10.4171/067 · Cited by 366
Kowalewski, M., Bennett, K., Dorfman, K. E., & Mukamel, S. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.193003 · Cited by 165
Chen, X., & Batista, V. S. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2356477 · Cited by 73
Metadata
- Authors
- Raab, A., Worth, G. A., Meyer, H.-D., & Cederbaum, L. S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1999-01-08
- Volume
- 110
- Issue
- 2
- Pages
- 936-946
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2042376529
- Cited by
- 462
- References
- 16
- FWCI
- 9.88
- Type
- journal article
- Language
- en
- Open access
- closed
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- Raab, A., Worth, G. A., Meyer, H.-D., & Cederbaum, L. S. (1999). Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model Hamiltonian. The Journal of Chemical Physics. https://doi.org/10.1063/1.478061
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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