A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole.
QM/MM
absorption spectra
computational chemistry
electronic states
emission spectra
indole
theoretical chemistry
vibronic transitions
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
22 Nov 2022
22 Nov 2022
Historique:
received:
27
10
2022
revised:
15
11
2022
accepted:
17
11
2022
entrez:
11
12
2022
pubmed:
12
12
2022
medline:
15
12
2022
Statut:
epublish
Résumé
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.
Identifiants
pubmed: 36500228
pii: molecules27238135
doi: 10.3390/molecules27238135
pmc: PMC9739849
pii:
doi:
Substances chimiques
indole
8724FJW4M5
Water
059QF0KO0R
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
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