Journal
MOLECULES
Volume 27, Issue 23, Pages -Publisher
MDPI
DOI: 10.3390/molecules27238135
Keywords
indole; vibronic transitions; QM; MM; electronic states; theoretical chemistry; computational chemistry; absorption spectra; emission spectra
Funding
- Sapienza University of Rome
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In this paper, we presented a simplified approach to incorporate a large number of vibronic transitions into calculations, and demonstrated its accuracy and efficiency through reproducing absorption and emission spectra of aqueous indole.
In this paper, we introduce specific approximations to simplify the vibronic treatment in modeling absorption and emission spectra, allowing us to include a huge number of vibronic transitions in the calculations. Implementation of such a simplified vibronic treatment within our general approach for modelling vibronic spectra, based on molecular dynamics simulations and the perturbed matrix method, provided a quantitative reproduction of the absorption and emission spectra of aqueous indole with higher accuracy than the one obtained when using the existing vibronic treatment. Such results, showing the reliability of the approximations employed, indicate that the proposed method can be a very efficient and accurate tool for computational spectroscopy.
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