IS THE HERZBERG-TELLER EFFECT SUFFICIENT TO SIMULATE ONE PHOTON ABSORPTION SPECTRA?

Bloino, Julien

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Description

Title

IS THE HERZBERG-TELLER EFFECT SUFFICIENT TO SIMULATE ONE PHOTON ABSORPTION SPECTRA?

Author(s)

Bloino, Julien

Contributor(s)

• Bour, Petr
• Li, Li
• Wu, Tao
• Yang, Qin

Issue Date

2023-06-19

Keyword(s)

Comparing theory and experiment

Abstract

UV-vis absorption and circular dichroism spectra play a significant role in probing excited-state molecular properties. They developed to become routine tools used in a variety of fields, such as pharmacology, chemical analysis, and environmental monitoring. With the advances of instrumentation and broader applications, spectral simulations face increasing challenges. Theoretical methods including vibrational effects have replaced cruder models based purely on electronic transitions. With a better balance of computational cost and accuracy, such simulations are becoming routine. An important aspect of vibronic simulations is the treatment of the transition dipole moments. The usual Franck-Condon approximation may not be adequate for weak or forbidden electronic transitions and the first-order expansion (Herzberg-Teller, HT) term must be considered. For several organic molecules we show the importance of the HT effects for understanding the spectra. A family of porphyrin molecules not only exhibits the HT effects but also hints at the need for higher-order terms to be included.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122557

DOI

https://doi.org/10.15278/isms.2023.7041

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