ArticleThe journal of physical chemistry. A2022
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 43 citations in OpenAlex.
- Modeling Radiative Efficiency across Fluorinated Molecules: Bridging Chemistry and Climate Policy for Global Warming Potential Estimations.Environmental science & technology · 2026Article
- Black-Box Simulations of Anharmonic Vibrational Chiroptical Spectra: Problems with Property Third Derivatives and the Solvent.Journal of chemical theory and computation · 2025Article
- Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations.The journal of physical chemistry letters · 2025Article
- The Role of Anharmonicity in the HC*D Chromophore in Vibrational Circular Dichroism Spectra and Optical Rotation Data.The journal of physical chemistry. A · 2025Article
- Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case.The journal of physical chemistry. A · 2025Article
- Investigating the stability of aromatic carboxylic acids in hydrated magnesium sulfate under UV irradiation to assist detection of organics on Mars.Scientific reports · 2024Article
- Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case.Frontiers in chemistry · 2024Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The broader availability of cost-effective methodologies like second-order vibrational perturbational theory (VPT2), also in general-purpose quantum chemical programs, has made the inclusion of anharmonic effects in vibrational calculations easier, paving the way to more accurate simulations. Combined with modern computing hardware, VPT2 can be used on relatively complex molecular systems with dozen of atoms. However, the problem of resonances and their corrections remains a critical pitfall of perturbative methods. Recent works have highlighted the sensitivity of band intensities to even subtle resonance effects, underlying the importance of a correct treatment to predict accurate spectral bandshapes. This aspect is even more critical with chiroptical spectroscopies whose signal is weak. This has motivated the present work in exploring robust methods and criteria to identify resonances not only in energy calculations but also on the transition moments. To study their performance, three molecules of representative sizes ranging from ten to several dozens of atoms were chosen. The impact of resonances, as well as the accuracy achievable once they are properly treated, is illustrated by the changes in spectral bandshapes, including chiroptical spectroscopies.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.