ArticleThe journal of physical chemistry. A2025
Signatures in Vibrational and Vibronic Spectra of Benzene Molecular Clusters.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Computational Investigation of the Effect of Transition Metal Coordination in Bimetallic Uranylpyridine-Dicarboxylate Complexes.ACS physical chemistry Au · 2026Article
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4 authors.
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Abstract
The photoabsorption and infrared spectra (IR) of molecular systems are heavily influenced by aggregation. In the electronic spectra, the vibronic coupling effect is of utmost importance. Although treating both effects simultaneously can be challenging, it is often the only way to explain the experimental spectrum of molecular clusters. In this work, we study IR spectra and the vibronic coupling effect in the electronic photoabsorption spectra in molecular systems composed of benzene (monomer, dimers, and crystal). Photoabsorption spectra were generated using the direct vibronic coupling method at the density functional theory (DFT) level. We also simulated the spectra with the Liouville-Lanczos approach by calculating the electronic transitions along the main inducing modes for two forbidden transitions (
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