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A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole
- Source :
- Molecules; Volume 27; Issue 23; Pages: 8135
- Publication Year :
- 2022
- Publisher :
- Multidisciplinary Digital Publishing Institute, 2022.
-
Abstract
- 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.
- Subjects :
- absorption spectra
computational chemistry
electronic states
emission spectra
indole
QM/MM
theoretical chemistry
vibronic transitions
Organic Chemistry
Pharmaceutical Science
Analytical Chemistry
Settore CHIM/02
Chemistry (miscellaneous)
Drug Discovery
Molecular Medicine
Physical and Theoretical Chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 14203049
- Database :
- OpenAIRE
- Journal :
- Molecules; Volume 27; Issue 23; Pages: 8135
- Accession number :
- edsair.doi.dedup.....8538d931b55d62ddddfa686e510731cb
- Full Text :
- https://doi.org/10.3390/molecules27238135