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Coherent state-based generating function approach for Franck–Condon transitions and beyond

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
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Coherent state-based generating function approach for Franck–Condon transitions and beyond
Language: English
Date: 6 February 2024
Place of Publication: Darmstadt
Year of primary publication: 2012
Place of primary publication: Bristol
Publisher: IOP Publishing
Journal or Publication Title: Journal of Physics: Conference Series
Volume of the journal: 380
Issue Number: 1
Collation: 38 Seiten
DOI: 10.26083/tuprints-00020788
Corresponding Links:
Origin: Secondary publication DeepGreen
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.

Identification Number: Artikel-ID: 012019
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-207889
Additional Information:

Symmetries in Science XV 31 July to 5 August 2011, Bregenz, Austria

Classification DDC: 500 Science and mathematics > 540 Chemistry
Divisions: 07 Department of Chemistry > Clemens-Schöpf-Institut
Date Deposited: 06 Feb 2024 10:26
Last Modified: 30 Apr 2024 12:13
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/20788
PPN: 517440873
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