ArticleJournal of chemical theory and computation2021
General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Spectroscopic Features of Weak Intermolecular Interactions: IR Spectrum of the Formamide-Water Complex Revisited.The journal of physical chemistry. A · 2026Article
- Accurate and Affordable Vibrational Spectra of Large Molecules: Primary, Auxiliary, and Spectator Modes in a Perturb-then-Diagonalize Framework.Journal of chemical theory and computation · 2026Article
- Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations.The journal of physical chemistry letters · 2025Article
- Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case.Frontiers in chemistry · 2024Article
- DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline.The journal of physical chemistry. A · 2023Article
- Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12).The journal of physical chemistry. A · 2023Article
- DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase.Journal of chemical theory and computation · 2023Article
- Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods.The journal of physical chemistry letters · 2023Article
- An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy.The journal of physical chemistry. A · 2022Article
- Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates.Journal of chemical theory and computation · 2022Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this paper, we show that the standard second-order vibrational perturbation theory (VPT2) for Abelian groups can be used also for non-Abelian groups without employing specific equations for two- or threefold degenerate vibrations but rather handling in the proper way all the degeneracy issues and deriving the peculiar spectroscopic signatures of non-Abelian groups (e.g.,
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