ArticleThe Journal of chemical physics2016
General formulation of vibronic spectroscopy in internal coordinates.
Article in The Journal of chemical physics, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Enhancing Automation and Interpretability of Vibrational Spectra Predictions for Water Clusters from Diffusion Monte Carlo.The journal of physical chemistry. A · 2025Article
- The Importance of High-Frequency Modes in the Prediction of RISC Rates for TADF Molecules.The journal of physical chemistry letters · 2025Article
- Theoretical Insight into the Effect of Phosphorus Oxygenation on Nonradiative Decays: Comparative Analysis of P-Bridged Stilbene Analogs.ACS physical chemistry Au · 2023Article
- FCclasses3: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation.Journal of computational chemistry · 2023Article
- Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates.Journal of chemical theory and computation · 2022Article
- Modeling the Electronic Absorption Spectra of the Indocarbocyanine Cy3.Molecules (Basel, Switzerland) · 2022Article
- 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
- Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye.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
- Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra.Journal of chemical theory and computation · 2017Article
- Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.Journal of chemical theory and computation · 2017Article
- Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.Journal of chemical theory and computation · 2017Article
- Toward a General Yet Effective Computational Approach for Diffusive Problems: Variable Diffusion Tensor and DVR Solution of the Smoluchowski Equation along a General One-Dimensional Coordinate.Journal of chemical theory and computation · 2016Article
- Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.Journal of chemical theory and computation · 2016Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Our general platform integrating time-independent and time-dependent evaluations of vibronic effects at the harmonic level for different kinds of absorption and emission one-photon, conventional and chiral spectroscopies has been extended to support various sets of internal coordinates. Thanks to the implementation of analytical first and second derivatives of different internal coordinates with respect to cartesian ones, both vertical and adiabatic models are available, with the inclusion of mode mixing and, possibly, Herzberg-Teller contributions. Furthermore, all supported non-redundant sets of coordinates are built from a fully automatized algorithm using only a primitive redundant set derived from a bond order-based molecular topology. Together with conventional stretching, bending, and torsion coordinates, the availability of additional coordinates (including linear and out-of-plane bendings) allows a proper treatment of specific systems, including, for instance, inter-molecular hydrogen bridges. A number of case studies are analysed, showing that cartesian and internal coordinates are nearly equivalent for semi-rigid systems not experiencing significant geometry distortions between initial and final electronic states. At variance, delocalized (possibly weighted) internal coordinates become much more effective than their cartesian counterparts for flexible systems and/or in the presence of significant geometry distortions accompanying electronic transitions.
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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.