| Publikationstyp: | Beitrag in wissenschaftlicher Zeitschrift |
| Art der Begutachtung: | Peer review (Publikation) |
| Titel: | Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F |
| Autor/-in: | Luckhaus, David Quack, Martin Stohner, Jürgen |
| DOI: | 10.1016/0009-2614(93)87225-R |
| Erschienen in: | Chemical Physics Letters |
| Band(Heft): | 212 |
| Heft: | 5 |
| Seite(n): | 434 |
| Seiten bis: | 443 |
| Erscheinungsdatum: | 1993 |
| Verlag / Hrsg. Institution: | Elsevier |
| ISSN: | 0009-2614 1873-4448 |
| Sprache: | Englisch |
| Fachgebiet (DDC): | 540: Chemie |
| Zusammenfassung: | We present a new numerical scheme to compute femtosecond quantum molecular dynamics involving several strongly coupled degrees of freedom. This method is based on a combination of contracted grid basis eigenstate calculations with time-dependent propagation under coherent infrared multiphoton excitation with transformation to the quasi-resonant basis. Using data from our previous high-resolution spectroscopic investigation of CHD2F, we present quantum wavepacket results for the CH-chromophore dynamics, including coherent time evolution of CH stretching excitation in terms of explicit probability densities for the corresponding normal coordinate, relaxation towards approximate, partial quasi-equilibrium on the 100 fs time scale and a discussion of symmetry under time reversal in the ps time range. |
| URI: | https://digitalcollection.zhaw.ch/handle/11475/4514 |
| Volltext Version: | Publizierte Version |
| Lizenz (gemäss Verlagsvertrag): | Lizenz gemäss Verlagsvertrag |
| Departement: | Life Sciences und Facility Management |
| Enthalten in den Sammlungen: | Publikationen Life Sciences und Facility Management |
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Luckhaus, D., Quack, M., & Stohner, J. (1993). Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F. Chemical Physics Letters, 212(5), 434–443. https://doi.org/10.1016/0009-2614(93)87225-R
Luckhaus, D., Quack, M. and Stohner, J. (1993) ‘Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F’, Chemical Physics Letters, 212(5), pp. 434–443. Available at: https://doi.org/10.1016/0009-2614(93)87225-R.
D. Luckhaus, M. Quack, and J. Stohner, “Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F,” Chemical Physics Letters, vol. 212, no. 5, pp. 434–443, 1993, doi: 10.1016/0009-2614(93)87225-R.
LUCKHAUS, David, Martin QUACK und Jürgen STOHNER, 1993. Femtosecond quantum structure, equilibration and time reversal for the CH-chromophore dynamics in CHD2F. Chemical Physics Letters. 1993. Bd. 212, Nr. 5, S. 434–443. DOI 10.1016/0009-2614(93)87225-R
Luckhaus, David, Martin Quack, and Jürgen Stohner. 1993. “Femtosecond Quantum Structure, Equilibration and Time Reversal for the CH-Chromophore Dynamics in CHD2F.” Chemical Physics Letters 212 (5): 434–43. https://doi.org/10.1016/0009-2614(93)87225-R.
Luckhaus, David, et al. “Femtosecond Quantum Structure, Equilibration and Time Reversal for the CH-Chromophore Dynamics in CHD2F.” Chemical Physics Letters, vol. 212, no. 5, 1993, pp. 434–43, https://doi.org/10.1016/0009-2614(93)87225-R.
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