- Titel
- Nonadiabatic quantum molecular dynamics with hopping. III. Photoinduced excitation and relaxation of organic molecules
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa-151805
- Quellenangabe
- PHYSICAL REVIEW A, Bd. 90 (2014), Nr. 1, S. 012527, ISSN: 1094-1622
- Erstveröffentlichung
- 2014
- Abstract (EN)
- Photoinduced excitation and relaxation of organic molecules (C2H4 and CH2NH+2) are investigated by means of nonadiabatic quantum molecular dynamics with hopping (NA-QMD-H), developed recently [Fischer, Handt, and Schmidt, paper I of this series, Phys. Rev. A 90, 012525 (2014)]. This method is first applied to molecules assumed to be initially ad hoc excited to an electronic surface. Special attention is drawn to elaborate the role of electron-nuclear correlations, i.e., of quantum effects in the nuclear dynamics. It is found that they are essential for a realistic description of the long-time behavior of the electronic relaxation process, but only of minor importance to portray the short-time scenario of the nuclear dynamics. Migration of a hydrogen atom, however, is identified as a quantum effect in the nuclear motion. Results obtained with explicit inclusion of an fs-laser field are presented as well. It is shown that the laser-induced excitation process generally leads to qualitatively different gross features of the relaxation dynamics, as compared to the field-free case. Nevertheless, the nuclear wave packet contains all subtleties of the cis-trans isomerization mechanism as observed without a laser field.
- Andere Ausgabe
- DOI: 10.1103/PhysRevA.90.012527
- Der Beitrag ist zuerst veröffentlicht in der Zeitschrift "Physical review A" bei American Physical Society
Link: http://dx.doi.org/10.1103/PhysRevA.90.012527 - Freie Schlagwörter (DE)
- Moleküldynamik, Quanten- und Molekulardynamik, photoindizierter Energietransfer, photoindizierte Relaxation, organische Moleküle
- Freie Schlagwörter (EN)
- quantum molecular dynamics, photoinduced excitation, photoinduced relaxation, organic molecules
- Klassifikation (DDC)
- 530
- Klassifikation (RVK)
- UA 1000
- Verlag
- The American Physical Society, College Park, Md.
- Sonstige beteiligte Institution
- Technische Universität Dresden, Dresden
- URN Qucosa
- urn:nbn:de:bsz:14-qucosa-151805
- Veröffentlichungsdatum Qucosa
- 09.09.2014
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
