ArticleJournal of chemical theory and computation2017
Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.
Article in Journal of chemical theory and computation, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates.Journal of chemical theory and computation · 2022Article
- Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection.The journal of physical chemistry. A · 2022Article
- A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond.Molecules (Basel, Switzerland) · 2021Article
- General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups.Journal of chemical theory and computation · 2021Article
- Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds.Journal of chemical theory and computation · 2020Article
- Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals.Frontiers in chemistry · 2020Article
- CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach.Frontiers in chemistry · 2020Article
- Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.Chirality · 2018Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Our general framework for the simulation of vibrational signatures in electronic spectra has been extended to treat one large-amplitude motion (LAM) at the anharmonic level, coupled to the other small-amplitude motions (SAM) treated as harmonic. The coupling between LAM and SAM is minimized thanks to the use of delocalized internal coordinates, which are built automatically from the molecular topology. General LAMs can be employed, ranging from intrinsic reaction coordinates to rigid or flexible paths based on the distinguished coordinate approach. The anharmonic model is based on a fully numerical method based on the discrete variable representation (DVR) theory, supporting different types of boundary conditions. The inclusion of this model in a general-purpose electronic structure code makes available to the user a large panel of quantum chemistry models, for both isolated and condensed phases. The flexibility and reliability of the new framework are illustrated by some case studies, covering various types of LAMs, ranging from a small test case, the photoelectron spectrum of ammonia, to larger systems, such as phenylanthracene and cyclobutanone.
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Registered trials
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