Huh, J. ; Berger, R. (2024)
Coherent state-based generating function approach for Franck–Condon transitions and beyond.
In: Journal of Physics: Conference Series, 2012, 380 (1)
doi: 10.26083/tuprints-00020788
Artikel, Zweitveröffentlichung, Verlagsversion
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Kurzbeschreibung (Abstract)
One-photon and multi-photon absorption, spontaneous and stimulated photon emission, resonance Raman scattering and electron transfer are important molecular processes that commonly involve combined vibrational-electronic (vibronic) transitions. The corresponding vibronic transition profiles in the energy domain are usually determined by Franck-Condon factors (FCFs), the squared norm of overlap integrals between vibrational wavefunctions of different electronic states. FC profiles are typically highly congested for large molecular systems and the spectra usually become not well-resolvable at elevated temperatures. The (theoretical) analyses of such spectra are even more difficult when vibrational mode mixing (Duschinsky) effects are significant, because contributions from different modes are in general not separable, even within the harmonic approximation. A few decades ago Doktorov, Malkin and Man'ko [1979 J. Mol. Spectrosc. 77, 178] developed a coherent state-based generating function approach and exploited the dynamical symmetry of vibrational Hamiltonians for the Duschinsky relation to describe FC transitions at zero Kelvin. Recently, the present authors extended the method to incorporate thermal, single vibronic level, non-Condon and multi-photon effects in energy, time and probability density domains for the efficient calculation and interpretation of vibronic spectra. Herein, recent developments and corresponding generating functions are presented for single vibronic levels related to fluorescence, resonance Raman scattering and anharmonic transition.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Huh, J. ; Berger, R. |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | Coherent state-based generating function approach for Franck–Condon transitions and beyond |
| Sprache: | Englisch |
| Publikationsjahr: | 6 Februar 2024 |
| Ort: | Darmstadt |
| Publikationsdatum der Erstveröffentlichung: | 2012 |
| Ort der Erstveröffentlichung: | Bristol |
| Verlag: | IOP Publishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Physics: Conference Series |
| Jahrgang/Volume einer Zeitschrift: | 380 |
| (Heft-)Nummer: | 1 |
| Kollation: | 38 Seiten |
| DOI: | 10.26083/tuprints-00020788 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/20788 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung DeepGreen |
| Kurzbeschreibung (Abstract): | One-photon and multi-photon absorption, spontaneous and stimulated photon emission, resonance Raman scattering and electron transfer are important molecular processes that commonly involve combined vibrational-electronic (vibronic) transitions. The corresponding vibronic transition profiles in the energy domain are usually determined by Franck-Condon factors (FCFs), the squared norm of overlap integrals between vibrational wavefunctions of different electronic states. FC profiles are typically highly congested for large molecular systems and the spectra usually become not well-resolvable at elevated temperatures. The (theoretical) analyses of such spectra are even more difficult when vibrational mode mixing (Duschinsky) effects are significant, because contributions from different modes are in general not separable, even within the harmonic approximation. A few decades ago Doktorov, Malkin and Man'ko [1979 J. Mol. Spectrosc. 77, 178] developed a coherent state-based generating function approach and exploited the dynamical symmetry of vibrational Hamiltonians for the Duschinsky relation to describe FC transitions at zero Kelvin. Recently, the present authors extended the method to incorporate thermal, single vibronic level, non-Condon and multi-photon effects in energy, time and probability density domains for the efficient calculation and interpretation of vibronic spectra. Herein, recent developments and corresponding generating functions are presented for single vibronic levels related to fluorescence, resonance Raman scattering and anharmonic transition. |
| ID-Nummer: | Artikel-ID: 012019 |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-207889 |
| Zusätzliche Informationen: | Symmetries in Science XV 31 July to 5 August 2011, Bregenz, Austria |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 540 Chemie |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie 07 Fachbereich Chemie > Clemens-Schöpf-Institut |
| Hinterlegungsdatum: | 06 Feb 2024 10:26 |
| Letzte Änderung: | 07 Feb 2024 06:42 |
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- Coherent state-based generating function approach for Franck–Condon transitions and beyond. (deposited 06 Feb 2024 10:26) [Gegenwärtig angezeigt]
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